From d22541dc6455eb8c5643ed17c842431f79df444c Mon Sep 17 00:00:00 2001 From: Raffaele Montuoro Date: Fri, 10 Nov 2023 00:04:34 +0000 Subject: [PATCH 1/4] Remove IOAPI build warnings (Issue #93) --- src/io/ioapi/m3utilio.F90 | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/io/ioapi/m3utilio.F90 b/src/io/ioapi/m3utilio.F90 index 398a0ebb..64cdd5d6 100644 --- a/src/io/ioapi/m3utilio.F90 +++ b/src/io/ioapi/m3utilio.F90 @@ -189,7 +189,7 @@ LOGICAL FUNCTION READ3_INTEGER( FNAME, VNAME, LAYER, JDATE,JTIME, BUFFER) INTEGER , INTENT(IN ) :: LAYER ! layer number, or 0 INTEGER , INTENT(IN ) :: JDATE ! date, formatted YYYYDDD INTEGER , INTENT(IN ) :: JTIME ! time, formatted HHMMSS - INTEGER , INTENT( OUT) :: BUFFER(*) ! input buffer array + INTEGER , INTENT(INOUT) :: BUFFER(*) ! input buffer array READ3_INTEGER = .TRUE. @@ -204,7 +204,7 @@ LOGICAL FUNCTION READ3_REAL( FNAME, VNAME, LAYER, JDATE,JTIME, BUFFER) INTEGER , INTENT(IN ) :: LAYER ! layer number, or 0 INTEGER , INTENT(IN ) :: JDATE ! date, formatted YYYYDDD INTEGER , INTENT(IN ) :: JTIME ! time, formatted HHMMSS - REAL , INTENT( OUT) :: BUFFER(*) ! input buffer array + REAL , INTENT(INOUT) :: BUFFER(*) ! input buffer array READ3_REAL = .TRUE. From 51f235e555f1a597600a2326a85cab22aab83927 Mon Sep 17 00:00:00 2001 From: Raffaele Montuoro Date: Fri, 10 Nov 2023 00:06:29 +0000 Subject: [PATCH 2/4] Remove STENEX/noops build warnings (Issue #93) --- aqm_files.cmake | 10 +------- src/model/src/noop_modules.f | 49 ++++++++++++++++++++++++++++++++++++ 2 files changed, 50 insertions(+), 9 deletions(-) create mode 100644 src/model/src/noop_modules.f diff --git a/aqm_files.cmake b/aqm_files.cmake index 527cf3d0..c633175c 100644 --- a/aqm_files.cmake +++ b/aqm_files.cmake @@ -205,15 +205,6 @@ list(APPEND aqm_CCTM_files ${PLRISE}/write3_distr.f ${SPCS}/CGRID_SPCS.F ${STENEX}/noop_comm_module.f - ${STENEX}/noop_data_copy_module.f - ${STENEX}/noop_gather_module.f - ${STENEX}/noop_global_max_module.f - ${STENEX}/noop_global_min_module.f - ${STENEX}/noop_global_sum_module.f - ${STENEX}/noop_init_module.f - ${STENEX}/noop_modules.f - ${STENEX}/noop_slice_module.f - ${STENEX}/noop_term_module.f ${STENEX}/noop_util_module.f ${UTIL}/bmatvec.F ${UTIL}/findex.f @@ -243,4 +234,5 @@ list(APPEND aqm_CCTM_files ${localCCTM}/ASX_DATA_MOD.F ${localCCTM}/DUST_EMIS.F ${localCCTM}/AERO_PHOTDATA.F + ${localCCTM}/noop_modules.f ) diff --git a/src/model/src/noop_modules.f b/src/model/src/noop_modules.f new file mode 100644 index 00000000..95a71105 --- /dev/null +++ b/src/model/src/noop_modules.f @@ -0,0 +1,49 @@ + +!------------------------------------------------------------------------! +! The Community Multiscale Air Quality (CMAQ) system software is in ! +! continuous development by various groups and is based on information ! +! from these groups: Federal Government employees, contractors working ! +! within a United States Government contract, and non-Federal sources ! +! including research institutions. These groups give the Government ! +! permission to use, prepare derivative works of, and distribute copies ! +! of their work in the CMAQ system to the public and to permit others ! +! to do so. The United States Environmental Protection Agency ! +! therefore grants similar permission to use the CMAQ system software, ! +! but users are requested to provide copies of derivative works or ! +! products designed to operate in the CMAQ system to the United States ! +! Government without restrictions as to use by others. Software ! +! that is used with the CMAQ system but distributed under the GNU ! +! General Public License or the GNU Lesser General Public License is ! +! subject to their copyright restrictions. ! +!------------------------------------------------------------------------! + +C RCS file, release, date & time of last delta, author, state, [and locker] +C $Header: /project/work/rep/STENEX/src/noop_f90/noop_modules.f,v 1.3 2002/02/28 15:20:36 yoj Exp $ + +C what(1) key, module and SID; SCCS file; date and time of last delta: +C %W% %P% %G% %U% + +C -------------------------------------------------------------------------- +C Purpose: +C +C to provide an interface between the noop stencil exchange library and the +C application code +C +C Revision history: +C +C Orginal version: 11/05/99 by David Wong +C 02/27/01 by David Wong +C -- to include a new statement: use noop_term_module +C 11/27/01 by David Wong +C -- include a new module: noop_bndy_copy_module +C 11/09/23 by Raffaele Montuoro, NOAA/NWS/NCEP/EMC +C -- only include methods required in operational AQMv7 +C -------------------------------------------------------------------------- + + module noop_modules + + use noop_util_module + + use noop_comm_module + + end module noop_modules From 46e34ace33f71b39ff3f9870ebe7b530065f01e9 Mon Sep 17 00:00:00 2001 From: Raffaele Montuoro Date: Fri, 10 Nov 2023 00:22:59 +0000 Subject: [PATCH 3/4] Fix edit descriptor to remove compiler remarks for CSQY_DATA (Issue #93) --- aqm_files.cmake | 2 +- src/model/src/CSQY_DATA.F | 2501 +++++++++++++++++++++++++++++++++++++ 2 files changed, 2502 insertions(+), 1 deletion(-) create mode 100644 src/model/src/CSQY_DATA.F diff --git a/aqm_files.cmake b/aqm_files.cmake index c633175c..e5815e09 100644 --- a/aqm_files.cmake +++ b/aqm_files.cmake @@ -184,7 +184,6 @@ list(APPEND aqm_CCTM_files ${PA}/pa_update.F ${PHOT}/CLOUD_OPTICS.F ${PHOT}/complex_number_module.F90 - ${PHOT}/CSQY_DATA.F ${PHOT}/OMI_1979_to_2015.dat ${PHOT}/opphot.F ${PHOT}/phot.F @@ -235,4 +234,5 @@ list(APPEND aqm_CCTM_files ${localCCTM}/DUST_EMIS.F ${localCCTM}/AERO_PHOTDATA.F ${localCCTM}/noop_modules.f + ${localCCTM}/CSQY_DATA.F ) diff --git a/src/model/src/CSQY_DATA.F b/src/model/src/CSQY_DATA.F new file mode 100644 index 00000000..23f64f4d --- /dev/null +++ b/src/model/src/CSQY_DATA.F @@ -0,0 +1,2501 @@ + +!------------------------------------------------------------------------! +! The Community Multiscale Air Quality (CMAQ) system software is in ! +! continuous development by various groups and is based on information ! +! from these groups: Federal Government employees, contractors working ! +! within a United States Government contract, and non-Federal sources ! +! including research institutions. These groups give the Government ! +! permission to use, prepare derivative works of, and distribute copies ! +! of their work in the CMAQ system to the public and to permit others ! +! to do so. The United States Environmental Protection Agency ! +! therefore grants similar permission to use the CMAQ system software, ! +! but users are requested to provide copies of derivative works or ! +! products designed to operate in the CMAQ system to the United States ! +! Government without restrictions as to use by others. Software ! +! that is used with the CMAQ system but distributed under the GNU ! +! General Public License or the GNU Lesser General Public License is ! +! subject to their copyright restrictions. ! +!------------------------------------------------------------------------! + + + +!::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + MODULE CSQY_DATA + + IMPLICIT NONE + + CHARACTER( 32 ), PUBLIC :: JTABLE_REF + + INTEGER, PUBLIC :: NPHOT_REF ! # ref phot reactions + INTEGER, PUBLIC :: NTEMP_REF ! # ref temperatures + INTEGER, PUBLIC :: NWL_REF ! # ref wavelengths + +!...Names of the mapped photolysis reactions (available to chemical) +!... mechanisms) and their pointers to the reference photolysis rxn + + CHARACTER( 16 ), ALLOCATABLE, PUBLIC :: PNAME_REF( : ) + +!...Setup the Mapping from CMAQ chemical reactions to the reference data + + INTEGER, PUBLIC :: NPHOT_MAP ! # phot mapped reactions + + CHARACTER( 16 ), ALLOCATABLE, PUBLIC :: PNAME_MAP( : ) + INTEGER, ALLOCATABLE, PUBLIC :: PHOT_MAP ( : ) + + REAL, PUBLIC, ALLOCATABLE :: STWL_REF ( : ) + REAL, PUBLIC, ALLOCATABLE :: EFFWL_REF( : ) + REAL, PUBLIC, ALLOCATABLE :: ENDWL_REF( : ) + + REAL, ALLOCATABLE, PUBLIC :: CLD_BETA_REF ( : ) ! cloud extinction coef divided by LWC + REAL, ALLOCATABLE, PUBLIC :: CLD_COALBEDO_REF( : ) ! cloud coalbedo + REAL, ALLOCATABLE, PUBLIC :: CLD_G_REF ( : ) ! cloud asymmetry factor + + REAL, ALLOCATABLE, PUBLIC :: FSOLAR_REF( : ) ! initial solar flux [photons*cm-2*s-1] + + REAL, ALLOCATABLE, PUBLIC :: TEMP_BASE ( : ) ! reference temperatures + REAL, ALLOCATABLE, PUBLIC :: TEMP_REF( :,: ) ! reference temperatures + + REAL, ALLOCATABLE, PUBLIC :: CS_REF ( :,:,: ) ! effective cross sections + REAL, ALLOCATABLE, PUBLIC :: QY_REF ( :,:,: ) ! effective quantum yields + REAL, ALLOCATABLE, PUBLIC :: ECS_REF( :,:,: ) ! CS*QY averaged UCI Solar Flux + + INTEGER, PUBLIC :: NTEMP_STRAT_REF ! number of stratos temperatures + REAL, ALLOCATABLE, PUBLIC :: TEMP_STRAT_REF( : ) ! temperature for stratos O3 xcross, K + REAL, ALLOCATABLE, PUBLIC :: O3_CS_STRAT_REF( :,: ) ! ozone xcross at stratos temperatures, cm2 + +!... effective quantum yields were computed by performing separate +!... interval integrations for the cross sections and for the +!... effective cross sections (cs*qy) (calculated on the finer +!... wavelength grid. The effective quantum yield values +!... were then calculated for the 7 wavelength intervals by +!... dividing the effective cross sections by the interval average +!... cross sections (eQY=eCS/CS). + + REAL, ALLOCATABLE, PUBLIC :: EQY_REF( :,:,: ) ! eCS/CS averaged 77 bins in UCI Model + + INTEGER, PARAMETER, PUBLIC :: NUM_REFRACTIVE = 5 + + TYPE MODAL_COMPLEX + CHARACTER( 16 ) :: NAME ! name of complex property + REAL, ALLOCATABLE, DIMENSION( :, : ) :: REAL_PART ! real part + REAL, ALLOCATABLE, DIMENSION( :, : ) :: IMAG_PART ! imaginary part + END TYPE MODAL_COMPLEX + + TYPE( MODAL_COMPLEX ), PUBLIC :: REFRACTIVE_INDEX( NUM_REFRACTIVE ) + + INTEGER, PUBLIC :: IWLR ! wavelength loop variable + INTEGER, PUBLIC :: ITTR ! temperature loop variable + +! arrays for the size and optical properties of liquid droplets. The latter +! is a function of radius and wavelength + INTEGER, PUBLIC :: NRADIUS_LIQUID + + REAL, ALLOCATABLE, PUBLIC :: RADIUS_LIQUID( : ) ! droplet radius, um + REAL, PUBLIC :: INIT_RADIUS_LIQUID + REAL, PUBLIC :: MAXI_RADIUS_LIQUID + REAL, PUBLIC :: MINI_RADIUS_LIQUID + REAL, PUBLIC :: FREQ_RADIUS_LIQUID + + REAL, ALLOCATABLE, PUBLIC :: LIQUID_EXTINCT( :, : ) ! extinction coefficient, m**3/g + REAL, ALLOCATABLE, PUBLIC :: LIQUID_ASYMFACT( :, : ) ! asymmetery factor, dimensionaless + REAL, ALLOCATABLE, PUBLIC :: LIQUID_COALBEDO( :, : ) ! One minus single scattering albebo, dimensionaless + +! arrays for the size and optical properties of ice particles. The latter +! is a function of effective diameter and wavelength + + INTEGER, PUBLIC :: NDIAMETER_ICE + + REAL, ALLOCATABLE, PUBLIC :: DIAMETER_ICE( : ) ! particle effective diameter, um + REAL, PUBLIC :: INIT_DIAMETER_ICE + REAL, PUBLIC :: MAXI_DIAMETER_ICE + REAL, PUBLIC :: MINI_DIAMETER_ICE + REAL, PUBLIC :: FREQ_DIAMETER_ICE + + REAL, ALLOCATABLE, PUBLIC :: ICE_EXTINCT( :, : ) ! extinction coefficient, m**3/g + REAL, ALLOCATABLE, PUBLIC :: ICE_ASYMFACT( :, : ) ! asymmetery factor, dimensionaless + REAL, ALLOCATABLE, PUBLIC :: ICE_COALBEDO( :, : ) ! One minus single scattering albebo, dimensionaless + REAL, ALLOCATABLE, PUBLIC :: ICE_DELTRANS( :, : ) ! Delta Transmission Function at zero scattering angle, dimensionaless + + PUBLIC :: LOAD_CSQY_DATA, LOAD_OPTICS_DATA, GET_CSQY + + +!***Information for photolysis + + INTEGER, SAVE :: NWL ! number of wavelengths +! INTEGER, PARAMETER :: NWL_INLINE_METHOD = 7 + + INTEGER JWAVE ! index use for wavelength + INTEGER ITEMP ! index for temperature + INTEGER IRRXN + + REAL, ALLOCATABLE :: WAVELENGTH( : ) ! effective wavelengths [nm ] + REAL, ALLOCATABLE :: WAVENUMBER( : ) ! effective wavenumbers [cm-1] + + REAL, ALLOCATABLE :: FEXT( : ) ! downward solar direct flux at the top of + ! of the Atmosphere. [ photons / ( cm **2 s) ] + +!***surface albedo + + REAL, ALLOCATABLE :: ALB( : ) ! set in subroutine PHOT + +!**Cloud albedo values from JPROC + + REAL, ALLOCATABLE :: CLOUD_BETA_LWC( : ) ! cloud extinction coef divided by LWC + REAL, ALLOCATABLE :: CLOUD_COALBEDO( : ) ! cloud coalbedo + REAL, ALLOCATABLE :: CLOUD_G( : ) ! cloud asymmetry factor + + INTEGER :: NTEMP_STRAT + REAL, ALLOCATABLE :: XO3CS( :,: ) ! + REAL, ALLOCATABLE :: TEMP_O3_STRAT( : ) ! temperature for XO3CS, K + +!***arrays for reference data for needed photolysis rates + + REAL, ALLOCATABLE :: XXCS( :,:,: ) ! absorption cross sections + REAL, ALLOCATABLE :: XXQY( :,:,: ) ! quantum yield + REAL, ALLOCATABLE :: RTEMP_S( :,: ) + + INTEGER :: MECHANISM_RATES + CHARACTER(16), ALLOCATABLE :: PHOTOLYSIS_RATE( : ) ! subset of photolysis rates from CSQY DATA + +!***Indices for special case photolysis cross sections + + INTEGER :: LNO2 + INTEGER :: LO3O1D + INTEGER :: LO3O3P + INTEGER :: LACETONE + INTEGER :: LKETONE + INTEGER :: LMGLY_ADJ + INTEGER :: LMGLY_ABS + INTEGER :: LHCHOR_06 + INTEGER :: LACETONE_CO + INTEGER :: LACETONE_CH3CO + + LOGICAL :: ACETONE_CHANNELS + +! integer pointer for specific density correction to cross-section +! and/or quantum yield values + INTEGER, PARAMETER :: ACETALDEHYDE = 1 + INTEGER, PARAMETER :: HIGHER_ALDEHYDES = 2 + INTEGER, PARAMETER :: METHYL_VINYL_KETONE = 3 + INTEGER, PARAMETER :: METHYL_ACROLEIN = 4 + INTEGER, PARAMETER :: METHYL_ETHYL_KETONE = 5 + INTEGER, PARAMETER :: METHYL_GLYOXAL_IUPAC04 = 6 + INTEGER, PARAMETER :: ACROLEIN = 7 + INTEGER, PARAMETER :: FORMALDEHYDE_MOLECULAR = 8 + INTEGER, PARAMETER :: ACETONE = 9 + INTEGER, PARAMETER :: KETONE_LEGACY = 10 + INTEGER, PARAMETER :: KETONE_RACM2 = 11 + INTEGER, PARAMETER :: GLYOXAL_RACM2 = 12 + INTEGER, PARAMETER :: METHYL_GLYOXAL_LEGACY = 13 + INTEGER, PARAMETER :: NBUTYRALDEHYDE = 14 + INTEGER, PARAMETER :: BIACETYL = 15 + INTEGER, PARAMETER :: ACETONE_CH3CO = 16 + INTEGER, PARAMETER :: GLYOXAL_IUPAC_2013 = 17 + INTEGER, PARAMETER :: CH3CHO_IUPAC2013 = 18 + + CHARACTER( 32 ) :: CSQY_ADJUSTMENTS( 0:18 ) + DATA CSQY_ADJUSTMENTS / + & 'NO_ADJUSTMENT', + & 'ACETALDEHYDE', + & 'HIGHER_ALDEHYDES', + & 'METHYL_VINYL_KETONE', + & 'METHYL_ACROLEIN', + & 'METHYL_ETHYL_KETONE', + & 'METHYL_GLYOXAL_IUPAC04', + & 'ACROLEIN', + & 'FORMALDEHYDE_MOLECULAR', + & 'ACETONE', + & 'KETONE_LEGACY', + & 'KETONE_RACM2', + & 'GLYOXAL_RACM2', + & 'METHYL_GLYOXAL_LEGACY', + & 'NBUTYRALDEHYDE', + & 'BIACETYL', + & 'ACETONE_CH3CO', + & 'GLYOXAL_IUPAC_2013', + & 'CH3CHO_IUPAC2013' / + +! integer pointer for density correction to a photolysis rates' cross-section +! and/or quantum yield values + INTEGER, ALLOCATABLE :: CSQY_ADJUST( : ) + + REAL, ALLOCATABLE :: IPHI0_MGLY( : ) ! Reciprocal Methyl Glyoxal Quantum Yields at zero pressure + REAL, ALLOCATABLE :: KMGLY ( : ) ! Quenching Coefficient for Methyl Glyoxal Quantum Yields + +! coefficients used correct acetaldehyde Quantum Yields based on IUPAC 2013 recommendations + REAL, ALLOCATABLE :: IPHIS_CH3CHO( : ) ! Reciprocal acetaldehyde Quantum Yields at surface pressure + REAL, ALLOCATABLE :: IPHI0_CH3CHO( : ) ! Reciprocal acetaldehyde Quantum Yields at zero pressure + REAL, ALLOCATABLE :: KCH3CHO ( : ) ! Quenching Coefficient for acetaldehyde Quantum Yields + + + + INTEGER :: IREFTEMPS ! number of ref. temperatures + + INTEGER :: NUMB_LANDUSE_REF + INTEGER :: INDEX_GRASSLAND_REF + INTEGER :: INDEX_OCEAN_REF + INTEGER :: INDEX_SEA_ICE + + CHARACTER(30), ALLOCATABLE :: LANDUSE_REF( : ) + REAL, ALLOCATABLE :: ZENITH_COEFF_REF( : ) + REAL, ALLOCATABLE :: SEASON_COEFF_REF( : ) + REAL, ALLOCATABLE :: SNOW_COEFF_REF( : ) + REAL, ALLOCATABLE :: SPECTRAL_ALBEDO_REF( :,: ) + + INTEGER, PARAMETER :: NUMB_EXPECT_NLCD50 = 50 + INTEGER :: NUMB_LANDUSE_NLCD50 + CHARACTER(60), ALLOCATABLE :: LANDUSE_NLCD50( : ) + INTEGER, ALLOCATABLE :: ALBMAP_REF2NLCD50( : ) + REAL, ALLOCATABLE :: ALBFAC_REF2NLCD50( : ) + + INTEGER, PARAMETER :: NUMB_EXPECT_NLCD40 = 40 + INTEGER, SAVE :: NUMB_LANDUSE_NLCD40 + CHARACTER(60), ALLOCATABLE :: LANDUSE_NLCD40( : ) + INTEGER, ALLOCATABLE :: ALBMAP_REF2NLCD40( : ) + REAL, ALLOCATABLE :: ALBFAC_REF2NLCD40( : ) + + INTEGER, PARAMETER :: NUMB_EXPECT_USGS = 24 + INTEGER :: NUMB_LANDUSE_USGS + CHARACTER(60), ALLOCATABLE :: LANDUSE_USGS( : ) + INTEGER, ALLOCATABLE :: ALBMAP_REF2USGS( : ) + REAL, ALLOCATABLE :: ALBFAC_REF2USGS( : ) + + INTEGER, PARAMETER :: NUMB_EXPECT_MODIS = 33 + INTEGER :: NUMB_LANDUSE_MODIS + CHARACTER(60), ALLOCATABLE :: LANDUSE_MODIS( : ) + INTEGER, ALLOCATABLE :: ALBMAP_REF2MODIS( : ) + REAL, ALLOCATABLE :: ALBFAC_REF2MODIS( : ) + + LOGICAL :: NO_NLCD40 + LOGICAL :: WRITE_CELL + +!***special information for acetone +!*** Reference: +!*** Cameron-Smith, P., Incorporation of non-linear +!*** effective cross section parameterization into a +!*** fast photolysis computation code (Fast-J) +!*** Journal of Atmospheric Chemistry, Vol. 37, +!*** pp 283-297, 2000. + + INTEGER, PARAMETER :: NWL_ACETONE_FJX = 7 + + REAL :: OP0( 2, NWL_ACETONE_FJX ) ! variable needed for acetone + + DATA ( OP0( 1, JWAVE ), JWAVE = 1, NWL_ACETONE_FJX ) / + & 2.982E-20, 1.301E-20, 4.321E-21, 1.038E-21, + & 5.878E-23, 1.529E-25, 0.0/ + + DATA ( OP0( 2, JWAVE ), JWAVE = 1, NWL_ACETONE_FJX ) / + & 3.255E-20, 1.476E-20, 5.179E-21, 1.304E-21, + & 9.619E-23, 2.671E-25, 0.0 / + + REAL :: YY30( NWL_ACETONE_FJX ) ! variable needed for acetone + + DATA YY30 / 5.651E-20, 1.595E-19, 2.134E-19, + & 1.262E-19, 1.306E-19, 1.548E-19, 0.0 / + + REAL :: OPTT ! variable needed for acetone + + INTEGER, PRIVATE :: CSQY_DATA_LOG + + CONTAINS + + SUBROUTINE LOAD_CSQY_DATA ( ) +!----------------------------------------------------------------------- +! Purpose: read input file for +! -wavelength bin and temperature structure. +! -photolysis cross-sections and quantum +! +! Revision History: +! 31 Jan 2014 B.Hutzell: Initial Version based on LOAD_REF_DATA in +! CMAQ version 5.0 +! 07 Jul 14 B.Hutzell: replaced mechanism include file(s) with fortran module +!----------------------------------------------------------------------- + + USE UTILIO_DEFN + USE RXNS_DATA ! chemical mechanism data + + IMPLICIT NONE + +!***arguments + +C NONE + +!***local + + LOGICAL :: WRITE_LOG = .TRUE. + + CHARACTER( 32 ) :: PNAME = 'LOAD_CSQY_DATA' + CHARACTER( 16 ) :: CSQY_FILE = 'CSQY_DATA' ! CSQY_DATA i/o logical name + CHARACTER( 16 ) :: PHOT_EXPECT + CHARACTER( 30 ) :: LAND_EXPECT + CHARACTER( 120 ) :: MSG ! buffer for messages to output + CHARACTER( 240 ) :: FILE_LINE + + CHARACTER( 16 ), ALLOCATABLE :: AE_RERACT_REF( : ) + +! INTEGER, INTENT(OUT) :: NWL_PHOT ! # of wavelengths used in PHOT_MOD.F + INTEGER :: NWL_PHOT ! # of wavelengths used in PHOT_MOD.F + INTEGER :: IOST ! IOST returned from OPEN function + INTEGER :: JDATE = 0 + INTEGER :: LOG_UNIT + INTEGER :: PHOTAB_UNIT + INTEGER :: IPHOT, IPHOT_LOAD ! loop indices + INTEGER :: ITT, ITT_LOAD ! loop indices + INTEGER :: IP_MAP, IP_REF ! photolysis reaction indicies + INTEGER :: IWL, IWL_LOAD + INTEGER :: STRT, FINI + + + INTEGER :: NAE_REFRACT_REF + + REAL, ALLOCATABLE :: AE_IMAG_REFRACT( :, : ) + REAL, ALLOCATABLE :: AE_REAL_REFRACT( :, : ) + + LOGICAL :: ERROR_FLAG = .FALSE. + +!***external functions: none + + LOG_UNIT = INIT3() + CSQY_DATA_LOG = INIT3() + + PHOTAB_UNIT = GETEFILE( CSQY_FILE, .TRUE., .TRUE., PNAME ) + + IF ( PHOTAB_UNIT .LT. 0 ) THEN + MSG = 'Error opening the CSQY data file: ' // TRIM( CSQY_FILE ) + CALL M3WARN ( PNAME, 0, 0, MSG ) + ERROR_FLAG = .TRUE. + END IF + +C...begin read + + READ( PHOTAB_UNIT,'(22X,A32)' ) JTABLE_REF + + IF ( JTABLE_REF .NE. MECHNAME ) THEN + MSG = 'WARNING: JTABLE mechanism is for ' // JTABLE_REF + & // ' but gas chemistry name is ' // MECHNAME + CALL M3WARN( PNAME, 0, 0, MSG ) + END IF + + READ( PHOTAB_UNIT,'(10X,I4)' ) NPHOT_MAP + + IF ( NPHOT_MAP .LT. NPHOTAB ) THEN + WRITE( MSG,'( A,1X,I4,1X,A,1X,I4)') + & 'Error: CSQY data file has',NPHOT_MAP, + & 'rates but the need number is',NPHOTAB + CALL M3WARN( PNAME, 0, 0, MSG ) + ERROR_FLAG = .TRUE. + END IF + + +#ifdef verbose_phot + write( log_unit,'(A,a32)' )'JTABLE_REF = ',trim(jtable_ref) + write( log_unit,'(A,10x,i4)' )'NPHOT_MAP = ', nphot_map +#endif + + READ( PHOTAB_UNIT,'(A)' ) FILE_LINE + + ALLOCATE( PNAME_MAP( NPHOT_MAP ) ) + ALLOCATE( PNAME_REF( NPHOT_MAP ) ) + ALLOCATE( PHOT_MAP ( NPHOT_MAP ) ) + + DO IPHOT_LOAD = 1, NPHOT_MAP + READ( PHOTAB_UNIT,'(A16)' ) PNAME_REF( IPHOT_LOAD ) + +#ifdef verbose_phot + write( log_unit,'(i3,1x,a16)' ) iphot_load, pname_ref( iphot_load ) +#endif + + PNAME_MAP( IPHOT_LOAD ) = PNAME_REF( IPHOT_LOAD ) + PHOT_MAP ( IPHOT_LOAD ) = IPHOT_LOAD + END DO + + READ( PHOTAB_UNIT,'(10X,I3)' ) NTEMP_REF + +#ifdef verbose_phot + write( log_unit,'(10x,i3)' ) ntemp_ref +#endif + + READ( PHOTAB_UNIT,'(A)' ) FILE_LINE + +#ifdef verbose_phot + write( log_unit,* ) trim( file_line ) +#endif + + IREFTEMPS = NTEMP_REF + + ALLOCATE( TEMP_BASE( NTEMP_REF ) ) + + DO ITT_LOAD = 1, NTEMP_REF + READ( PHOTAB_UNIT,'(A)' ) FILE_LINE + +#ifdef verbose_phot + write( log_unit,* ) trim( file_line ) +#endif + + READ( FILE_LINE,* ) IPHOT_LOAD, TEMP_BASE( ITT_LOAD ) + +#ifdef verbose_phot + write( log_unit,'(4x,f6.2)' ) temp_base( itt_load ) +#endif + + END DO + + ALLOCATE( TEMP_REF( NTEMP_REF, NPHOT_MAP) ) + + DO ITT_LOAD = 1, 15 ! skip next 15 lines + READ( PHOTAB_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(I2,1X,A)' )ITT_LOAD,TRIM(FILE_LINE) +#endif + END DO + + READ( PHOTAB_UNIT,'(A)' ) FILE_LINE + +#ifdef verbose_phot + write( log_unit, '(A)' )TRIM(FILE_LINE) +#endif + READ( FILE_LINE, 4999) NWL_REF + +#ifdef verbose_phot + write( log_unit,'(17x,i3)' ) nwl_ref +#endif + + +4999 FORMAT(17X,I3,2X,17X,I3) + + + NWL = NWL_REF + NWL_PHOT = NWL + + + IF ( NWL_REF .LT. 1 ) THEN + WRITE( LOG_UNIT,* ) 'NWL_REF = ', NWL_REF + MSG = 'NWL_REF in ' // CSQY_FILE + & // ' has the bad value, written above. ' + CALL M3EXIT( PNAME, 0, 0, MSG, -1 ) + END IF + + READ( PHOTAB_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, * )FILE_LINE +#endif + + IF( .NOT. ALLOCATED( STWL_REF ) ) ALLOCATE( STWL_REF ( NWL_REF ) ) + IF( .NOT. ALLOCATED( ENDWL_REF ) ) ALLOCATE( ENDWL_REF ( NWL_REF ) ) + IF( .NOT. ALLOCATED( FSOLAR_REF ) ) ALLOCATE( FSOLAR_REF( NWL_REF ) ) + IF( .NOT. ALLOCATED( EFFWL_REF ) ) ALLOCATE( EFFWL_REF ( NWL_REF ) ) + IF( .NOT. ALLOCATED( FEXT ) ) ALLOCATE( FEXT ( NWL_REF ) ) + IF( .NOT. ALLOCATED( WAVELENGTH ) ) ALLOCATE( WAVELENGTH( NWL_REF ) ) + IF( .NOT. ALLOCATED( WAVENUMBER ) ) ALLOCATE( WAVENUMBER( NWL_REF ) ) + + DO IWL_LOAD = 1, NWL_REF +! READ( PHOTAB_UNIT,'(4X,3(F8.3,2X),2X,ES12.4,2X,2(F8.3,2X),ES12.4,2X)' ) + READ( PHOTAB_UNIT, * )iphot_load, + & STWL_REF( IWL_LOAD ), EFFWL_REF( IWL_LOAD ), + & ENDWL_REF( IWL_LOAD ), FSOLAR_REF( IWL_LOAD ) + +#ifdef verbose_phot + write( log_unit,'(4x,3(f8.3,2x),2x,2(es12.4,2x),f8.3,2x,12(es12.4,2x))' ) + & stwl_ref( iwl_load ), effwl_ref( iwl_load ), + & endwl_ref( iwl_load ),fsolar_ref( iwl_load ) +#endif + WAVELENGTH( IWL_LOAD ) = EFFWL_REF ( IWL_LOAD ) + WAVENUMBER( IWL_LOAD ) = 1.0E7 / EFFWL_REF ( IWL_LOAD ) + FEXT ( IWL_LOAD ) = FSOLAR_REF( IWL_LOAD ) + END DO + + + READ( PHOTAB_UNIT,'(A)' ) FILE_LINE + READ( PHOTAB_UNIT,'(A)' ) FILE_LINE + READ( PHOTAB_UNIT,'(A)' ) FILE_LINE + READ( PHOTAB_UNIT,'(A)' ) FILE_LINE + + ALLOCATE( CS_REF ( NWL_REF, NTEMP_REF, NPHOT_MAP ) ) + ALLOCATE( QY_REF ( NWL_REF, NTEMP_REF, NPHOT_MAP ) ) + ALLOCATE( EQY_REF( NWL_REF, NTEMP_REF, NPHOT_MAP ) ) + ALLOCATE( ECS_REF( NWL_REF, NTEMP_REF, NPHOT_MAP ) ) + + CS_REF = 0.0 + QY_REF = 0.0 + EQY_REF = 0.0 + ECS_REF = 0.0 + + DO IPHOT_LOAD = 1, NPHOT_MAP + DO ITT_LOAD = 1, NTEMP_REF + READ( PHOTAB_UNIT,'(A16,7X,F8.3,1X,40(1PE13.6,1X))' ) + & PHOT_EXPECT, TEMP_REF( ITT_LOAD, IPHOT_LOAD), + & ( CS_REF( IWL_LOAD, ITT_LOAD, IPHOT_LOAD ), IWL_LOAD = 1, NWL_REF ) + +#ifdef verbose_phot + write( log_unit,'(a16,7x,f8.3,1x,40(1pe13.6,2x))' ) + & phot_expect, temp_ref( itt_load, iphot_load), + & ( cs_ref( iwl_load, itt_load, iphot_load ), iwl_load = 1, nwl_ref ) +#endif + + IF ( PHOT_EXPECT .NE. PNAME_REF( IPHOT_LOAD ) ) THEN + MSG = 'CS for ' // TRIM( PHOT_EXPECT ) + & // ' does match the order the PHOT_MAP array.' + CALL M3EXIT( PNAME, 0, 0, MSG, -1 ) + END IF + + READ( PHOTAB_UNIT,'(A16,7X,F8.3,1X,40(1PE13.6,1X))' ) + & PHOT_EXPECT, TEMP_REF( ITT_LOAD, IPHOT_LOAD), + & ( EQY_REF( IWL_LOAD, ITT_LOAD, IPHOT_LOAD ), IWL_LOAD = 1, NWL_REF ) + + QY_REF( 1:NWL_REF, ITT_LOAD, IPHOT_LOAD ) = EQY_REF( 1:NWL_REF, ITT_LOAD, IPHOT_LOAD ) + +#ifdef verbose_phot + write( log_unit,'(a16,7x,f8.3,1x,40(1pe13.6,2x))' ) + & phot_expect, temp_ref( itt_load, iphot_load), + & ( qy_ref( iwl_load, itt_load, iphot_load ), iwl_load = 1, nwl_ref ) +#endif + + IF ( PHOT_EXPECT .NE. PNAME_REF(IPHOT_LOAD) ) THEN + MSG = 'EQY for ' // TRIM( PHOT_EXPECT ) + & // ' does match the order the PHOT_MAP array.' + CALL M3WARN( PNAME, 0, 0, MSG ) + ERROR_FLAG = .TRUE. + END IF + END DO + END DO + + DO ITT_LOAD = 1, 3 ! skip next 3 lines + READ( PHOTAB_UNIT,'(A)' ) FILE_LINE + END DO + + READ( PHOTAB_UNIT,'(15X,I3)' ) NTEMP_STRAT_REF + +#ifdef verbose_phot + write( log_unit,'(16x,i3)' ) ntemp_strat_ref +#endif + + ALLOCATE( TEMP_STRAT_REF ( NTEMP_STRAT_REF ) ) + ALLOCATE( O3_CS_STRAT_REF( NWL_REF, NTEMP_STRAT_REF ) ) + + READ( PHOTAB_UNIT,'(A)' ) FILE_LINE + + DO ITT_LOAD = 1, NTEMP_STRAT_REF + READ( PHOTAB_UNIT,'(A16,7X,F8.3,1X,40(1PE13.6,1X))' ) + & PHOT_EXPECT, TEMP_STRAT_REF( ITT_LOAD ), + & ( O3_CS_STRAT_REF( IWL_LOAD, ITT_LOAD ), IWL_LOAD = 1, NWL_REF ) + +#ifdef verbose_phot + write( log_unit,'(a16,7x,f8.3,1x,40(1pe13.6,2x))' ) + & phot_expect, temp_strat_ref( itt_load ), + & ( o3_cs_strat_ref( iwl_load, itt_load ), iwl_load = 1, nwl_ref ) +#endif + + IF ( PHOT_EXPECT .NE. 'O3_STRAT' ) THEN + MSG = 'O3_STRAT not found at expected location in CSQY_FILE. ' // + & TRIM( PHOT_EXPECT ) // ' found.' + CALL M3WARN( PNAME, 0, 0, MSG ) + ERROR_FLAG = .TRUE. + END IF + END DO + + + NTEMP_STRAT = NTEMP_STRAT_REF + ALLOCATE( TEMP_O3_STRAT( NTEMP_STRAT_REF ) ) + ALLOCATE( XO3CS ( NTEMP_STRAT_REF, NWL_PHOT ) ) + + DO ITT_LOAD = 1, NTEMP_STRAT_REF + TEMP_O3_STRAT( ITT_LOAD ) = TEMP_STRAT_REF( ITT_LOAD ) + DO IWL_LOAD = 1, NWL_PHOT + XO3CS( ITT_LOAD, IWL_LOAD ) = O3_CS_STRAT_REF( IWL_LOAD, ITT_LOAD ) + END DO + END DO + +!***initialize pointers for mandatory photolysis rates + + LNO2 = 0 + LO3O1D = 0 + LO3O3P = 0 + LACETONE = 0 + LKETONE = 0 + LMGLY_ADJ = 0 + LMGLY_ABS = 0 + LHCHOR_06 = 0 + +! initialized pointers and flag if specific acetone channel are used + LACETONE_CO = 0 + LACETONE_CH3CO = 0 + ACETONE_CHANNELS = .FALSE. + +!***get needed photolysis data for the model chemistry from the +!***CSQY_DATA + + ALLOCATE( PHOTOLYSIS_RATE ( NPHOTAB ) ) + ALLOCATE( XXCS( IREFTEMPS, NWL, NPHOTAB ) ) + ALLOCATE( XXQY( IREFTEMPS, NWL, NPHOTAB ) ) + ALLOCATE( RTEMP_S( IREFTEMPS, NPHOTAB ) ) + + MECHANISM_RATES = NPHOTAB + + + DO IPHOT = 1, NPHOTAB + IP_MAP = INDEXR( PHOTAB( IPHOT ), NPHOT_MAP, PNAME_MAP ) + IF ( IP_MAP .LE. 0 ) THEN + MSG = 'FATAL ERROR: photolysis reaction ' // TRIM( PHOTAB( IPHOT ) ) + & // ' not found in ' // + & 'the reference data! ' + ERROR_FLAG = .TRUE. + CALL M3WARN ( PNAME, 0, 0, MSG ) + CYCLE + END IF + IP_REF = PHOT_MAP( IP_MAP ) + PHOTOLYSIS_RATE( IPHOT ) = PNAME_MAP( IP_MAP ) + +!***check to see if this photolysis reaction is a special case that +!*** is referenced in other sections of the code. if so, then set +!*** the appropriate pointers for later processing + + SELECT CASE ( PHOTOLYSIS_RATE( IPHOT ) ) + CASE( 'O3O3P', 'O3O3P_SAPRC99', 'O3O3P_06', 'O3_O3P_IUPAC04', 'O3O3P_NASA06', 'O3_O3P_IUPAC10' ) + LO3O3P = IPHOT + CASE( 'NO2', 'NO2_SAPRC99', 'NO2_06', 'NO2_RACM2', 'NO2_IUPAC10' ) + LNO2 = IPHOT + CASE( 'O3O1D', 'O3O1D_SAPRC99' , 'O3O1D_06', 'O3_O1D_IUPAC04', 'O3O1D_NASA06', 'O3_O1D_IUPAC10' ) + LO3O1D = IPHOT + CASE( 'KETONE', 'KET_RACM2' ) + LKETONE = IPHOT + CASE( 'MGLY_ADJ' ) + LMGLY_ADJ = IPHOT + CASE( 'MGLY_ABS' ) + LMGLY_ABS = IPHOT + CASE( 'ACETONE', 'CH3COCH3_RACM2', 'ACET_IUPAC10' ) + IF( NWL .EQ. NWL_ACETONE_FJX ) LACETONE = IPHOT + CASE( 'HCHOR_06', 'HCHO_R_SAPRC99', 'HCHO_RAD_RACM2', 'FORM_R_IUPAC10', 'HCHO_R_MCMv32' ) + LHCHOR_06 = IPHOT + CASE( 'ACET_CH3CO_CRI' ) + LACETONE_CH3CO = IPHOT + ACETONE_CHANNELS = .TRUE. + END SELECT + + +!***load the local cross section & quantum yield data from the reference +!*** dataset for this photolysis reaction + + DO ITT = 1, IREFTEMPS + RTEMP_S( ITT, IPHOT ) = TEMP_REF( ITT, IP_REF ) + DO IWL = 1, NWL + XXCS( ITT, IWL, IPHOT ) = CS_REF( IWL, ITT, IP_REF ) + XXQY( ITT, IWL, IPHOT ) = QY_REF( IWL, ITT, IP_REF ) + END DO ! iwl + END DO ! itt + + END DO ! iphot + + IF ( LNO2 .EQ. 0 ) THEN + MSG = 'NO2 cross-section not found in the CSQY data! ' + ERROR_FLAG = .TRUE. + CALL M3WARN ( PNAME, 0, 0, MSG ) + END IF + IF ( LO3O1D .EQ. 0 ) THEN + MSG = 'O3(1D) production not found in the CSQY data! ' + CALL M3WARN ( 'NEW_OPTICS', 0, 0, MSG ) + END IF + IF ( LO3O3P .EQ. 0 ) THEN + MSG = 'O3 cross-section not found in the CSQY data! ' + ERROR_FLAG = .TRUE. + CALL M3WARN ( PNAME, 0, 0, MSG ) + END IF + + IF( ERROR_FLAG )THEN + MSG = 'The above fatal error(s) found in CSQY data! ' + CALL M3EXIT( PNAME, 0, 0, MSG, -1 ) + END IF + + WRITE( LOG_UNIT,* ) 'Sucessfully Loaded CSQY_DATA file' + +!!! CLOSE(LOG_UNIT) + CLOSE(PHOTAB_UNIT) + +5012 FORMAT( 4X,A30,1X,3(F8.3,2X) ) +5013 FORMAT( 22X,I3 ) +5016 FORMAT( 4X,A60,1X,I3,2X,3(F8.3,2X) ) + +#ifdef verbose_phot +6009 format( a3,', ',8(a,', ') ) +6013 format( a22,1x,i3 ) +6016 format( i3,1x,a60,1x,i3,2x,3(f8.3,2x) ) +#endif + + RETURN + END SUBROUTINE LOAD_CSQY_DATA + + + + SUBROUTINE LOAD_OPTICS_DATA() +!----------------------------------------------------------------------- +! Purpose: read input file for +! -wavelength bin for cross check against +! -size dependent optical data for liquid droplets and ice +! ice particles +! -landuse type data for surface alebdo +! +! Revision History: +! 31 Jan 2014 B.Hutzell: Initial Version based on LOAD_REF_DATA in +! CMAQ version 5.0 +!----------------------------------------------------------------------- + + USE UTILIO_DEFN + USE AERO_DATA, ONLY: N_MODE + + IMPLICIT NONE + +!***arguments + + REAL, PARAMETER :: EPSILON = 1.0E-6 ! small number + +!***local + + LOGICAL :: WRITE_LOG = .TRUE. + + CHARACTER( 32 ) :: PNAME = 'LOAD_OPTICS_DATA' + CHARACTER( 16 ) :: OPTICS_FILE = 'OPTICS_DATA' ! OPTICS_DATA i/o logical name + CHARACTER( 16 ) :: OPTICS_EXPECT + CHARACTER( 16 ) :: QUANTITY + CHARACTER( 30 ) :: LAND_EXPECT + CHARACTER( 120 ) :: MSG ! buffer for messages to output + CHARACTER( 240 ) :: FILE_LINE + + CHARACTER( 16 ), ALLOCATABLE :: AE_RERACT_REF( : ) + +! INTEGER, INTENT(OUT) :: NWL_OPTICS ! # of wavelengths used in PHOT_MOD.F + INTEGER :: NWL_OPTICS ! # of wavelengths used in PHOT_MOD.F + INTEGER :: IOST ! IOST returned from OPEN function + INTEGER :: JDATE = 0 + INTEGER :: LOG_UNIT + INTEGER :: OPTICS_UNIT + INTEGER :: IPHOT, IPHOT_LOAD ! loop indices + INTEGER :: ITT, ITT_LOAD ! loop indices + INTEGER :: IP_MAP, IP_REF ! photolysis reaction indicies + INTEGER :: IWL_LOAD + INTEGER :: STRT, FINI + + INTEGER :: NAE_REFRACT_REF + + REAL, ALLOCATABLE :: AE_IMAG_REFRACT( :, : ) + REAL, ALLOCATABLE :: AE_REAL_REFRACT( :, : ) + REAL :: DELTA + + LOGICAL :: ERROR_FLAG = .FALSE. + +!***external functions: none + + LOG_UNIT = INIT3() + + OPTICS_UNIT = GETEFILE( OPTICS_FILE, .TRUE., .TRUE., PNAME ) + + + READ( OPTICS_UNIT,'(A)' ) FILE_LINE + +#ifdef verbose_phot + write( log_unit, '(A)' )TRIM(FILE_LINE) +#endif + + READ( FILE_LINE, 4999) NWL_REF +#ifdef verbose_phot + write( log_unit,'(17x,i3)' ) nwl_ref +#endif + + NWL_OPTICS = NWL_REF + + DO ITT_LOAD = 1, 15 ! skip next 15 lines + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(A)' )TRIM(FILE_LINE) +#endif + END DO + + ALLOCATE( CLD_BETA_REF ( NWL_REF ), CLOUD_BETA_LWC( NWL_REF ) ) + ALLOCATE( CLD_COALBEDO_REF( NWL_REF ), CLOUD_COALBEDO( NWL_REF ) ) + ALLOCATE( CLD_G_REF ( NWL_REF ), CLOUD_G ( NWL_REF ) ) + + IF( .NOT. ALLOCATED( STWL_REF ) ) ALLOCATE( STWL_REF ( NWL_REF ) ) + IF( .NOT. ALLOCATED( ENDWL_REF ) ) ALLOCATE( ENDWL_REF ( NWL_REF ) ) + IF( .NOT. ALLOCATED( FSOLAR_REF ) ) ALLOCATE( FSOLAR_REF( NWL_REF ) ) + IF( .NOT. ALLOCATED( EFFWL_REF ) ) ALLOCATE( EFFWL_REF ( NWL_REF ) ) + IF( .NOT. ALLOCATED( FEXT ) ) ALLOCATE( FEXT ( NWL_REF ) ) + IF( .NOT. ALLOCATED( WAVELENGTH ) ) ALLOCATE( WAVELENGTH( NWL_REF ) ) + + DO IWL_LOAD = 1, NWL_REF + READ( OPTICS_UNIT, * )IPHOT_LOAD, + & STWL_REF( IWL_LOAD ), EFFWL_REF( IWL_LOAD ), ENDWL_REF( IWL_LOAD ), + & CLD_BETA_REF( IWL_LOAD ), CLD_G_REF( IWL_LOAD ), CLD_COALBEDO_REF( IWL_LOAD ) + + +#ifdef verbose_phot + write( log_unit, 99946 ) + & stwl_ref( iwl_load ), effwl_ref( iwl_load ), endwl_ref( iwl_load ), + & cld_beta_ref( iwl_load ), cld_g_ref( iwl_load ), cld_coalbedo_ref( iwl_load ) +#endif + + WAVELENGTH( IWL_LOAD ) = EFFWL_REF ( IWL_LOAD ) + FEXT ( IWL_LOAD ) = FSOLAR_REF( IWL_LOAD ) + + CLOUD_BETA_LWC( IWL_LOAD ) = CLD_BETA_REF ( IWL_LOAD ) + CLOUD_COALBEDO( IWL_LOAD ) = CLD_COALBEDO_REF( IWL_LOAD ) + CLOUD_G ( IWL_LOAD ) = CLD_G_REF ( IWL_LOAD ) + + END DO + + DO ITT_LOAD = 1, 7 ! skip next 7 lines + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(A)' )TRIM(FILE_LINE) +#endif + END DO + + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(A)' )TRIM(FILE_LINE) +#endif + + READ( FILE_LINE, 4999)NAE_REFRACT_REF + +#ifdef verbose_phot + write( log_unit, * )' NAE_REFRACT_REF = ', NAE_REFRACT_REF +#endif + + IF( NAE_REFRACT_REF .NE. NUM_REFRACTIVE )THEN + WRITE( LOG_UNIT,* ) 'NAE_REFRACT_REF = ', NAE_REFRACT_REF + MSG = 'NAERO_REFRACT used in ' // OPTICS_FILE + & // ' does not equal NUM_REFRACTIVE in CSQY_DATA.F file. ' + CALL M3WARN( PNAME, 0, 0, MSG ) + ERROR_FLAG = .TRUE. + END IF + + ALLOCATE( AE_RERACT_REF ( NAE_REFRACT_REF ) ) + + READ( OPTICS_UNIT,'(A)' ) FILE_LINE + +#ifdef verbose_phot + write( log_unit, '(a)')TRIM(FILE_LINE) +#endif + + STRT = SCAN(FILE_LINE, '=', BACK = .TRUE.) + 1 + FINI = LEN(FILE_LINE) + + READ( FILE_LINE( STRT:FINI ), * )( AE_RERACT_REF( ITT_LOAD ), + & ITT_LOAD = 1, NAE_REFRACT_REF ) + +#ifdef verbose_phot + write( log_unit, 99947)'REFRACTIVE_INDICES' + write( log_unit, 99948 )(AE_RERACT_REF( ITT_LOAD ),ITT_LOAD = 1, + & NAE_REFRACT_REF ) +#endif + + + ALLOCATE( AE_REAL_REFRACT ( NAE_REFRACT_REF, NWL_REF ) ) + ALLOCATE( AE_IMAG_REFRACT ( NAE_REFRACT_REF, NWL_REF ) ) + + DO ITT_LOAD = 1, NAE_REFRACT_REF +! set up refractive indices used by aero_photdata routine + + REFRACTIVE_INDEX( ITT_LOAD )%NAME = AE_RERACT_REF( ITT_LOAD ) + ALLOCATE( REFRACTIVE_INDEX( ITT_LOAD )%REAL_PART( N_MODE, NWL_REF ) ) + ALLOCATE( REFRACTIVE_INDEX( ITT_LOAD )%IMAG_PART( N_MODE, NWL_REF ) ) + +#ifdef verbose_phot + write( log_unit, '(i3, 1x, a16)')itt_load, refractive_index( itt_load )%name +#endif + + END DO + + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(A)' )TRIM(FILE_LINE) +#endif + + DO IWL_LOAD = 1, NWL_REF + READ( OPTICS_UNIT, * )iphot_load, + & STWL_REF( IWL_LOAD ), EFFWL_REF( IWL_LOAD ), ENDWL_REF( IWL_LOAD ), + & (AE_REAL_REFRACT( ITT_LOAD, IWL_LOAD ), AE_IMAG_REFRACT( ITT_LOAD, IWL_LOAD ), + & ITT_LOAD = 1, NAE_REFRACT_REF) + + DO ITT_LOAD = 1, NAE_REFRACT_REF + REFRACTIVE_INDEX( ITT_LOAD )%REAL_PART( 1:N_MODE, IWL_LOAD ) + & = AE_REAL_REFRACT( ITT_LOAD, IWL_LOAD ) + REFRACTIVE_INDEX( ITT_LOAD )%IMAG_PART( 1:N_MODE, IWL_LOAD ) + & = AE_IMAG_REFRACT( ITT_LOAD, IWL_LOAD ) + END DO +#ifdef verbose_phot + write( log_unit, 99949 ) + & stwl_ref( iwl_load ), effwl_ref( iwl_load ), + & endwl_ref( iwl_load ),fsolar_ref( iwl_load ), + & ( ae_real_refract( itt_load, iwl_load ), + & ae_imag_refract( itt_load, iwl_load ), itt_load = 1, nae_refract_ref ) +#endif + + END DO + + DO ITT_LOAD = 1, 8 ! skip next 8 lines + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + END DO + +! read optical data for liquid droplets + + READ( FILE_LINE, 4999)NRADIUS_LIQUID + +#ifdef verbose_phot + write( log_unit, '(a,i4)' )'NRADIUS_LIQUID = ',NRADIUS_LIQUID +#endif + + ALLOCATE(RADIUS_LIQUID( NRADIUS_LIQUID )) + + ALLOCATE( LIQUID_EXTINCT(NRADIUS_LIQUID, NWL_OPTICS), + & LIQUID_ASYMFACT(NRADIUS_LIQUID, NWL_OPTICS), + & LIQUID_COALBEDO(NRADIUS_LIQUID, NWL_OPTICS)) + + QUANTITY = 'LIQ_EXT' + + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + + DO ITT_LOAD = 1, NRADIUS_LIQUID + READ( OPTICS_UNIT, * ) + & OPTICS_EXPECT, RADIUS_LIQUID( ITT_LOAD ), + & ( LIQUID_EXTINCT( ITT_LOAD, IWL_LOAD), IWL_LOAD = 1, NWL_OPTICS ) + +#ifdef verbose_phot + write( log_unit, 99950 ) + & OPTICS_EXPECT, RADIUS_LIQUID( ITT_LOAD ), + & ( LIQUID_EXTINCT( ITT_LOAD, IWL_LOAD), IWL_LOAD = 1, NWL_OPTICS ) +#endif + IF ( OPTICS_EXPECT .NE. QUANTITY ) THEN + MSG = 'Optical quantity read ' // TRIM( OPTICS_EXPECT ) + & // ' does match expected quantity, ' // TRIM( QUANTITY ) + CALL M3WARN( PNAME, 0, 0, MSG ) + ERROR_FLAG = .TRUE. + END IF + END DO + + + QUANTITY = 'LIQ_ASY' + + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + DO ITT_LOAD = 1, NRADIUS_LIQUID + READ( OPTICS_UNIT, * ) + & OPTICS_EXPECT, RADIUS_LIQUID( ITT_LOAD ), + & ( LIQUID_ASYMFACT( ITT_LOAD, IWL_LOAD), IWL_LOAD = 1, NWL_OPTICS ) + +#ifdef verbose_phot + write( log_unit, 99950 ) + & OPTICS_EXPECT, RADIUS_LIQUID( ITT_LOAD ), + & ( LIQUID_ASYMFACT( ITT_LOAD, IWL_LOAD), IWL_LOAD = 1, NWL_OPTICS ) +#endif + IF ( OPTICS_EXPECT .NE. QUANTITY ) THEN + MSG = 'Optical quantity read ' // TRIM( OPTICS_EXPECT ) + & // ' does match expected quantity, ' // TRIM( QUANTITY ) + CALL M3WARN( PNAME, 0, 0, MSG ) + ERROR_FLAG = .TRUE. + END IF + END DO + + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + + QUANTITY = 'LIQ_COA' + + DO ITT_LOAD = 1, NRADIUS_LIQUID + READ( OPTICS_UNIT, * ) + & OPTICS_EXPECT, RADIUS_LIQUID( ITT_LOAD ), + & ( LIQUID_COALBEDO( ITT_LOAD, IWL_LOAD), IWL_LOAD = 1, NWL_OPTICS ) + +#ifdef verbose_phot + write( log_unit, 99950 ) + & OPTICS_EXPECT, RADIUS_LIQUID( ITT_LOAD ), + & ( LIQUID_COALBEDO( ITT_LOAD, IWL_LOAD), IWL_LOAD = 1, NWL_OPTICS ) +#endif + IF ( OPTICS_EXPECT .NE. QUANTITY ) THEN + MSG = 'Optical quantity read ' // TRIM( OPTICS_EXPECT ) + & // ' does match expected quantity, ' // TRIM( QUANTITY ) + CALL M3WARN( PNAME, 0, 0, MSG ) + ERROR_FLAG = .TRUE. + END IF + END DO + + + DO ITT_LOAD = 1, 7 ! skip next 7 lines + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + END DO + +! read optical data for liquid droplets + + READ( FILE_LINE, 4999)NDIAMETER_ICE + +#ifdef verbose_phot + write( log_unit, '(a,i4)' )'NDIAMETER_ICE = ',NDIAMETER_ICE +#endif + + ALLOCATE(DIAMETER_ICE( NDIAMETER_ICE )) + + ALLOCATE( ICE_EXTINCT(NDIAMETER_ICE, NWL_OPTICS), + & ICE_ASYMFACT(NDIAMETER_ICE, NWL_OPTICS), + & ICE_COALBEDO(NDIAMETER_ICE, NWL_OPTICS), + & ICE_DELTRANS(NDIAMETER_ICE, NWL_OPTICS)) + + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + + QUANTITY = 'ICE_EXT' + + DO ITT_LOAD = 1, NDIAMETER_ICE + READ( OPTICS_UNIT, * ) + & OPTICS_EXPECT, DIAMETER_ICE( ITT_LOAD ), + & ( ICE_EXTINCT( ITT_LOAD, IWL_LOAD), IWL_LOAD = 1, NWL_OPTICS ) + +#ifdef verbose_phot + write( log_unit, 99950 ) + & OPTICS_EXPECT, DIAMETER_ICE( ITT_LOAD ), + & ( ICE_EXTINCT( ITT_LOAD, IWL_LOAD), IWL_LOAD = 1, NWL_OPTICS ) +#endif + IF ( OPTICS_EXPECT .NE. QUANTITY ) THEN + MSG = 'Optical quantity read ' // TRIM( OPTICS_EXPECT ) + & // ' does match expected quantity, ' // TRIM( QUANTITY ) + CALL M3WARN( PNAME, 0, 0, MSG ) + ERROR_FLAG = .TRUE. + END IF + END DO + + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + + QUANTITY = 'ICE_ASY' + + DO ITT_LOAD = 1, NDIAMETER_ICE + READ( OPTICS_UNIT, * ) + & OPTICS_EXPECT, DIAMETER_ICE( ITT_LOAD ), + & ( ICE_ASYMFACT( ITT_LOAD, IWL_LOAD), IWL_LOAD = 1, NWL_OPTICS ) + +#ifdef verbose_phot + write( log_unit, 99950 ) + & OPTICS_EXPECT, DIAMETER_ICE( ITT_LOAD ), + & ( ICE_ASYMFACT( ITT_LOAD, IWL_LOAD), IWL_LOAD = 1, NWL_OPTICS ) +#endif + IF ( OPTICS_EXPECT .NE. QUANTITY ) THEN + MSG = 'Optical quantity read ' // TRIM( OPTICS_EXPECT ) + & // ' does match expected quantity, ' // TRIM( QUANTITY ) + CALL M3WARN( PNAME, 0, 0, MSG ) + ERROR_FLAG = .TRUE. + END IF + END DO + + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + + QUANTITY = 'ICE_COA' + + DO ITT_LOAD = 1, NDIAMETER_ICE + READ( OPTICS_UNIT, * ) + & OPTICS_EXPECT, DIAMETER_ICE( ITT_LOAD ), + & ( ICE_COALBEDO( ITT_LOAD, IWL_LOAD), IWL_LOAD = 1, NWL_OPTICS ) + +#ifdef verbose_phot + write( log_unit, 99950 ) + & OPTICS_EXPECT, DIAMETER_ICE( ITT_LOAD ), + & ( ICE_COALBEDO( ITT_LOAD, IWL_LOAD), IWL_LOAD = 1, NWL_OPTICS ) +#endif + IF ( OPTICS_EXPECT .NE. QUANTITY ) THEN + MSG = 'Optical quantity read ' // TRIM( OPTICS_EXPECT ) + & // ' does match expected quantity, ' // TRIM( QUANTITY ) + CALL M3WARN( PNAME, 0, 0, MSG ) + ERROR_FLAG = .TRUE. + END IF + END DO + + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + + QUANTITY = 'ICE_DEL' + + DO ITT_LOAD = 1, NDIAMETER_ICE + READ( OPTICS_UNIT, * ) + & OPTICS_EXPECT, DIAMETER_ICE( ITT_LOAD ), + & ( ICE_DELTRANS( ITT_LOAD, IWL_LOAD), IWL_LOAD = 1, NWL_OPTICS ) + +#ifdef verbose_phot + write( log_unit, 99950 ) + & OPTICS_EXPECT, DIAMETER_ICE( ITT_LOAD ), + & ( ICE_DELTRANS( ITT_LOAD, IWL_LOAD), IWL_LOAD = 1, NWL_OPTICS ) +#endif + IF ( OPTICS_EXPECT .NE. QUANTITY ) THEN + MSG = 'Optical quantity read ' // TRIM( OPTICS_EXPECT ) + & // ' does match expected quantity, ' // TRIM( QUANTITY ) + CALL M3WARN( PNAME, 0, 0, MSG ) + ERROR_FLAG = .TRUE. + END IF + END DO + +! Determine limit and frequencies of liquid and ice inputs + MAXI_RADIUS_LIQUID = MAXVAL( RADIUS_LIQUID ) + MINI_RADIUS_LIQUID = MINVAL( RADIUS_LIQUID ) + + DELTA = (RADIUS_LIQUID( 2 ) - RADIUS_LIQUID( 1 )) + + IF( DELTA .LE. EPSILON )THEN + WRITE( MSG, 99951)DELTA + CALL M3WARN( PNAME, 0, 0, MSG ) + ERROR_FLAG = .TRUE. + ELSE + FREQ_RADIUS_LIQUID = 1.0 / DELTA + INIT_RADIUS_LIQUID = MINI_RADIUS_LIQUID + & - DELTA + END IF + + MAXI_DIAMETER_ICE = MAXVAL( DIAMETER_ICE ) + MINI_DIAMETER_ICE = MINVAL( DIAMETER_ICE ) + + DELTA = (DIAMETER_ICE( 2 ) - DIAMETER_ICE( 1 )) + + IF( DELTA .LE. EPSILON )THEN + WRITE( MSG, 99952)DELTA + CALL M3WARN( PNAME, 0, 0, MSG ) + ERROR_FLAG = .TRUE. + ELSE + FREQ_DIAMETER_ICE = 1.0 / DELTA + INIT_DIAMETER_ICE = MINI_DIAMETER_ICE + & - DELTA + END IF + +! read data for calculating surface albedo + + DO ITT_LOAD = 1, 6 ! skip next 6 lines + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + END DO + + READ( OPTICS_UNIT,5013 ) NUMB_LANDUSE_REF + + DO ITT_LOAD = 1, 3 ! skip next 3 lines + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + END DO + + READ( OPTICS_UNIT,5013 ) INDEX_GRASSLAND_REF + READ( OPTICS_UNIT,5013 ) INDEX_OCEAN_REF + READ( OPTICS_UNIT,5013 ) INDEX_SEA_ICE + +#ifdef verbose_phot + write( log_unit,6013 )'NUMB_LANDUSE_REF = ', numb_landuse_ref + write( log_unit,6013 )'INDEX_GRASSLAND_REF = ', index_grassland_ref + write( log_unit,6013 )'INDEX_OCEAN_REF = ', index_ocean_ref + write( log_unit,6013 )'INDEX_SEA_ICE = ', index_sea_ice +#endif + + ALLOCATE( LANDUSE_REF ( NUMB_LANDUSE_REF ) ) + ALLOCATE( ZENITH_COEFF_REF( NUMB_LANDUSE_REF ) ) + ALLOCATE( SEASON_COEFF_REF( NUMB_LANDUSE_REF ) ) + ALLOCATE( SNOW_COEFF_REF ( NUMB_LANDUSE_REF ) ) + ALLOCATE( SPECTRAL_ALBEDO_REF( NWL_OPTICS, NUMB_LANDUSE_REF ) ) + + READ( OPTICS_UNIT,'(A)' ) FILE_LINE ! skip line +#ifdef verbose_phot + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + + DO ITT_LOAD = 1, NUMB_LANDUSE_REF + READ( OPTICS_UNIT,5012 ) LANDUSE_REF( ITT_LOAD ), + & ZENITH_COEFF_REF( ITT_LOAD ), + & SEASON_COEFF_REF( ITT_LOAD ), + & SNOW_COEFF_REF( ITT_LOAD ) +#ifdef verbose_phot + write( log_unit,5012 ) landuse_ref( itt_load ), + & zenith_coeff_ref( itt_load ), + & season_coeff_ref( itt_load ), + & snow_coeff_ref( itt_load ) +#endif + END DO + + READ( OPTICS_UNIT,'(A)' ) FILE_LINE ! skip line +#ifdef verbose_phot + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + + DO ITT_LOAD = 1, NUMB_LANDUSE_REF + READ( OPTICS_UNIT,'(A30,1X,40(1PE13.6,1X))' ) LAND_EXPECT, + & ( SPECTRAL_ALBEDO_REF(IWL_LOAD, ITT_LOAD), IWL_LOAD = 1, NWL_REF ) + +#ifdef verbose_phot + write( log_unit,'(a30,1x,40(1pe13.6,2x))' ) trim( land_expect ), + & ( spectral_albedo_ref(iwl_load, itt_load), iwl_load = 1, nwl_ref ) +#endif + + END DO + + DO ITT_LOAD = 1, 3 ! skip next 3 lines + READ( OPTICS_UNIT,'(A)' ) FILE_LINE +#ifdef verbose_phot + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + END DO + + READ( OPTICS_UNIT,5013 ) NUMB_LANDUSE_NLCD50 + READ( OPTICS_UNIT,'(A)' ) FILE_LINE ! skip line + +#ifdef verbose_phot + write( log_unit,6013 ) 'NUMB_NLCD50_MODIS = ', numb_landuse_NLCD50 + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + + ALLOCATE( LANDUSE_NLCD50( NUMB_LANDUSE_NLCD50 ) ) + ALLOCATE( ALBMAP_REF2NLCD50( NUMB_LANDUSE_NLCD50 ) ) + ALLOCATE( ALBFAC_REF2NLCD50( NUMB_LANDUSE_NLCD50 ) ) + + DO ITT_LOAD = 1, NUMB_LANDUSE_NLCD50 + READ( OPTICS_UNIT,5016 ) LANDUSE_NLCD50( ITT_LOAD ), + & ALBMAP_REF2NLCD50( ITT_LOAD ), + & ALBFAC_REF2NLCD50( ITT_LOAD ) + +#ifdef verbose_phot + write( log_unit,6016 ) itt_load, landuse_NLCD50( itt_load ), + & albmap_ref2NLCD50( itt_load ), + & albfac_ref2NLCD50( itt_load ) +#endif + + END DO + + READ( OPTICS_UNIT,5013 ) NUMB_LANDUSE_USGS + READ( OPTICS_UNIT,'(A)' ) FILE_LINE ! skip line +#ifdef verbose_phot + write( log_unit,6013 ) 'NUMB_USGS = ', numb_landuse_usgs + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + + ALLOCATE( LANDUSE_USGS ( NUMB_LANDUSE_USGS ) ) + ALLOCATE( ALBMAP_REF2USGS( NUMB_LANDUSE_USGS ) ) + ALLOCATE( ALBFAC_REF2USGS( NUMB_LANDUSE_USGS ) ) + + DO ITT_LOAD = 1, NUMB_LANDUSE_USGS + READ( OPTICS_UNIT,5016 ) LANDUSE_USGS( ITT_LOAD ), + & ALBMAP_REF2USGS( ITT_LOAD ), + & ALBFAC_REF2USGS( ITT_LOAD ) + +#ifdef verbose_phot + write( log_unit,6016 ) itt_load, landuse_usgs( itt_load ), + & albmap_ref2usgs( itt_load ), + & albfac_ref2usgs( itt_load ) +#endif + + END DO + + READ( OPTICS_UNIT,5013 ) NUMB_LANDUSE_MODIS + READ( OPTICS_UNIT,'(A)' ) FILE_LINE ! skip line +#ifdef verbose_phot + write( log_unit,6013 ) 'NUMB_MODIS = ', numb_landuse_modis + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + + ALLOCATE( LANDUSE_MODIS ( NUMB_LANDUSE_MODIS ) ) + ALLOCATE( ALBMAP_REF2MODIS( NUMB_LANDUSE_MODIS ) ) + ALLOCATE( ALBFAC_REF2MODIS( NUMB_LANDUSE_MODIS ) ) + + DO ITT_LOAD = 1, NUMB_LANDUSE_MODIS + READ( OPTICS_UNIT,5016 ) LANDUSE_MODIS( ITT_LOAD ), + & ALBMAP_REF2MODIS( ITT_LOAD ), + & ALBFAC_REF2MODIS( ITT_LOAD ) + +#ifdef verbose_phot + write( log_unit,6016 ) itt_load, landuse_modis( itt_load ), + & albmap_ref2modis( itt_load ), + & albfac_ref2modis( itt_load ) +#endif + + END DO + + NO_NLCD40 = .TRUE. ! default condition that file does not contain NLCD40 Landuse data + + READ( OPTICS_UNIT,5013, END = 101 ) NUMB_LANDUSE_NLCD40 + READ( OPTICS_UNIT,'(A)' ) FILE_LINE ! skip line +#ifdef verbose_phot + write( log_unit,6013 ) 'NUMB_NLCD40_MODIS = ', numb_landuse_NLCD40 + write( log_unit, '(a)' )TRIM(FILE_LINE) +#endif + + ALLOCATE( LANDUSE_NLCD40( NUMB_LANDUSE_NLCD40 ) ) + ALLOCATE( ALBMAP_REF2NLCD40( NUMB_LANDUSE_NLCD40 ) ) + ALLOCATE( ALBFAC_REF2NLCD40( NUMB_LANDUSE_NLCD40 ) ) + + DO ITT_LOAD = 1, NUMB_LANDUSE_NLCD40 + READ( OPTICS_UNIT,5016 ) LANDUSE_NLCD40( ITT_LOAD ), + & ALBMAP_REF2NLCD40( ITT_LOAD ), + & ALBFAC_REF2NLCD40( ITT_LOAD ) + +#ifdef verbose_phot + write( log_unit,6016 ) itt_load, landuse_NLCD40( itt_load ), + & albmap_ref2NLCD40( itt_load ), + & albfac_ref2NLCD40( itt_load ) +#endif + + END DO + + NO_NLCD40 = .FALSE. + +101 IF( NO_NLCD40 )THEN + MSG = TRIM( PNAME ) // ':' + & // TRIM( OPTICS_FILE ) + & // ' does not contain data for NLCD40 land use and' + & // ' corresponds to CMAQ version 5.01.' + CALL M3MESG( MSG ) + END IF + +! set the default values for surface albedo + ALLOCATE( ALB( NWL_OPTICS ) ) + + DO IWL_LOAD = 1, NWL_OPTICS + IF ( WAVELENGTH( IWL_LOAD ) .LE. 380.1 ) THEN + ALB( IWL_LOAD ) = 0.05 + ELSE + ALB( IWL_LOAD ) = 0.10 + END IF + END DO + + + + IF( ERROR_FLAG )THEN + MSG = 'The above fatal error(s) found in CSQY data! ' + CALL M3EXIT( PNAME, 0, 0, MSG, -1 ) + END IF + + + CLOSE(OPTICS_UNIT) + + WRITE( LOG_UNIT,* ) 'Sucessfully Loaded OPTICS_DATA file' + + +4999 FORMAT(17X,I3,2X,17X,I3) +5012 FORMAT( 4X,A30,1X,3(F8.3,2X) ) +5013 FORMAT( 22X,I3 ) +5016 FORMAT( 4X,A60,1X,I3,2X,3(F8.3,2X) ) +99946 FORMAT(4x,3(f8.3,2x),2x,2(es12.4,2x),f8.3,2x,12(es12.4,2x)) +99947 FORMAT(a3, 1x, a16) +99948 FORMAT(10(a16,1x)) +99949 FORMAT(4x,3(f8.3,2x),2x,2(es12.4,2x),f8.3,2x,12(es12.4,2x)) +99950 FORMAT(a8,1x,f10.3,40(1x,1pe13.6)) +99951 FORMAT('Too Small Differences in Liquid Droplet Radii = ',1PE12.4,' um ') +99952 FORMAT('Too Small Differences in Ice Particle Sizes = ',1PE12.4,' um ') +#ifdef verbose_phot +6009 format( a3,', ',8(a,', ') ) +6013 format( a22,1x,i3 ) +6016 format( i3,1x,a60,1x,i3,2x,3(f8.3,2x) ) +#endif + + RETURN + END SUBROUTINE LOAD_OPTICS_DATA + +C/////////////////////////////////////////////////////////////////////// + INTEGER FUNCTION INDEXR ( NAME1, N, NAME2 ) +C----------------------------------------------------------------------- +C +C FUNCTION: +C This routine searches for NAME1 in list NAME2 +C +C REVISION HISTORY: +C 5/88 Modified for ROMNET +C July 29, 2005 by FSB +C Changed name to avoid conflict FSB +C copied from CMAQ routine INDEX2 to allow internal use +C +C ARGUMENT LIST DESCRIPTION: +C +C Input arguments: +C NAME1 Character string being searched for +C N Length of array to be searched +C NAME2 Character array to be searched +C +C Output arguments: +C INDEX1 The position within the NAME2 array that NAME1 +C found. If string was not found, INDEX1 = 0 +C +C LOCAL VARIABLE DESCRIPTION: +C None +C +C----------------------------------------------------------------------- + + IMPLICIT NONE + + INTEGER, INTENT(IN) :: N + + CHARACTER*(*), INTENT(IN) :: NAME1 + CHARACTER*(*), INTENT(IN) :: NAME2(*) + + INTEGER I + +!***Assume NAME1 is not in list NAME2 + + INDEXR = 0 + + DO I = 1, N + IF ( INDEX( NAME2( I ), NAME1 ) .EQ. 1 ) THEN + INDEXR = I + RETURN + END IF + END DO + + RETURN + END FUNCTION INDEXR + SUBROUTINE GET_CSQY ( TEMP, DENS, CSZ, QYZ ) +!----------------------------------------------------------------------- +! Purpose: Calculate values of absorption cross +! section and quantum yield, given, temperature and air +! pressure and density. +! +! reference for acetone: +! Cameron-Smith, Philip J., Incorporating non_linear computation +! code (Fast-J), Journal of Atmospheric Chemistry, Vol. 37, +! pp 283-297, 2000) +! +! Mar 2011: Bill Hutzell +! - revised interpolation method for a general number of +! interpolation points +! - revised density corrections for specific photolysis reactions +! Apr 2014: Bill Hutzell +! -revised method to determine what density corrections for a +! specific photolysis reactions from name select to index selection +! -revision agrument an variable names to use data available in CSQY_DATA +! and GRID_CONF modules +! Sept 2014: Bill Hutzell +! -revised fortrans looping constructs attempting to improve computational +! efficiency +! -corrected several density or pressure adjustment for quantum yield based on +! re-consulting source and cited references +!----------------------------------------------------------------------- + + USE GRID_CONF ! horizontal & vertical domain specifications + + IMPLICIT NONE + +!***Arguments + + + REAL, INTENT(IN) :: TEMP( : ) ! air temperature [K] + REAL, INTENT(IN) :: DENS( : ) ! air density [molecules/cm**3] + REAL, INTENT(OUT) :: CSZ( :, :, : ) ! abs cross sections + REAL, INTENT(OUT) :: QYZ( :, :, : ) ! quantum yields + +!***Internal: + + INTEGER :: IT, IWL, LAYS, IPHOT + REAL :: XTEMP ! local temperature + REAL :: YTEMP ! temperature difference ratio + + REAL, ALLOCATABLE, SAVE :: DELTA_REFT( :, : ) + INTEGER, ALLOCATABLE, SAVE :: ITEMP( :, : ) + + REAL, PARAMETER :: TTX1 = 235.0 + REAL, PARAMETER :: TTX2 = 298.0 + REAL, PARAMETER :: DTTX = TTX2 - TTX1 + + REAL :: PRESSURE ! units vary + REAL :: FACTOR ! scratch variable for yield + REAL :: ALPHA, BETA ! scratch variables + REAL :: PHI_CO ! CO channel of acetone QYZ + REAL :: PHI_CH3CO ! CH3CO channel of acetone QYZ + + LOGICAL, SAVE :: FIRSTCALL = .TRUE. + + IF ( FIRSTCALL ) THEN + ALLOCATE( ITEMP( NLAYS, MECHANISM_RATES ) ) + ALLOCATE( DELTA_REFT( (IREFTEMPS - 1), MECHANISM_RATES ) ) + DO IT = 1, IREFTEMPS - 1 + DO IPHOT = 1, MECHANISM_RATES + DELTA_REFT( IT, IPHOT ) = RTEMP_S( IT + 1, IPHOT ) - RTEMP_S( IT, IPHOT ) + END DO + END DO + CALL DEFINE_CSQY_ADJUST() + FIRSTCALL = .FALSE. + END IF + +!***determine and save where layer temperatures fall within range of CS and QY data + DO IPHOT = 1, MECHANISM_RATES + DO LAYS = 1, NLAYS + IF ( TEMP( LAYS ) .LE. RTEMP_S( 1, IPHOT ) ) THEN + ITEMP( LAYS, IPHOT ) = 0 + ELSE IF ( TEMP( LAYS ) .GE. RTEMP_S( IREFTEMPS, IPHOT ) ) THEN + ITEMP( LAYS, IPHOT ) = IREFTEMPS + ELSE + LOOP_FINDT: DO IT = 1, IREFTEMPS - 1 + IF ( TEMP( LAYS ) .GT. RTEMP_S( IT, IPHOT ) .AND. TEMP( LAYS ) .LE. RTEMP_S( IT + 1, IPHOT ) ) THEN + ITEMP( LAYS, IPHOT ) = IT + EXIT LOOP_FINDT + END IF + END DO LOOP_FINDT + END IF + END DO + END DO + + +!***loop over rates + DO IPHOT = 1, MECHANISM_RATES +!***loop over wavelengths + DO IWL = 1, NWL_REF +!***Loop over layers: + DO LAYS = 1, NLAYS +!***fetch temperature data + XTEMP = TEMP( LAYS ) + IT = ITEMP( LAYS, IPHOT ) + + IF ( IT .EQ. 0 ) THEN +!***if the ambient temperature is cooler than the minimum +!*** reference temperature, then use the value at the minimum reference temperature + CSZ( LAYS, IWL, IPHOT ) = XXCS( IT+1, IWL, IPHOT ) + QYZ( LAYS, IWL, IPHOT ) = XXQY( IT+1, IWL, IPHOT ) + ELSE IF ( IT .GE. 1 .AND. IT .LT. IREFTEMPS ) THEN +!***for the next case use linear interpolation + YTEMP = ( XTEMP - RTEMP_S( IT, IPHOT ) ) + & / DELTA_REFT( IT, IPHOT ) + + CSZ( LAYS, IWL, IPHOT ) = XXCS( IT, IWL, IPHOT ) + & + ( XXCS( IT+1, IWL, IPHOT ) + & - XXCS( IT, IWL, IPHOT ) ) + & * YTEMP + QYZ( LAYS, IWL, IPHOT ) = XXQY( IT, IWL, IPHOT ) + & + ( XXQY( IT+1, IWL, IPHOT ) + & - XXQY( IT, IWL, IPHOT ) ) + & * YTEMP + ELSE +!***if the ambient temperature is warmer than the maximum +!*** reference temperature, then use the value at the maximum reference temperature + CSZ( LAYS, IWL, IPHOT ) = XXCS( IT, IWL, IPHOT ) + QYZ( LAYS, IWL, IPHOT ) = XXQY( IT, IWL, IPHOT ) + END IF + END DO + END DO +!***Make specific temperature and/or density corrections if needed +!***Note specific acetone channels are treated outside these three nested loops + + IF( CSQY_ADJUST( IPHOT ) .LT. 1 )CYCLE + + SELECT CASE ( CSQY_ADJUST( IPHOT ) ) + CASE ( ACETALDEHYDE ) ! 'CH3CHO -> CH3 + HCO' + FORALL( IWL = 1:NWL_REF ) + FORALL( LAYS = 1:NLAYS, QYZ( LAYS, IWL, IPHOT ) .GT. 1.0E-5 ) + QYZ( LAYS, IWL, IPHOT ) = 1.0 + & / ( 1.0 + ( 1.0 / QYZ( LAYS, IWL, IPHOT ) - 1.0 ) * DENS( LAYS ) * 4.0568E-20 ) + QYZ( LAYS, IWL, IPHOT ) = MAX( 0.0, MIN( 1.0, QYZ( LAYS, IWL, IPHOT ) ) ) + END FORALL + END FORALL + CASE( CH3CHO_IUPAC2013 ) ! IUPAC 2013 correction for acetaldehyde +! density correction to quantum yield recommended in +! http://iupac.pole-ether.fr/htdocs/datasheets/pdf/P2_CH3CHO+hv.pdf dated June 2013 +! and based on +! Warneck, P. and Moortgat, G.K. (2012). Quantum yields and photodissociation coefficients of +! acetaldehyde in the troposphere, Atmos. Environ., 62, 153-163. + FORALL( IWL = 1:NWL_REF ) + FORALL( LAYS = 1:NLAYS, QYZ( LAYS, IWL, IPHOT ) .GT. 1.0E-5 ) + QYZ( LAYS, IWL, IPHOT ) = QYZ( LAYS, IWL, IPHOT ) + & * IPHIS_CH3CHO( IWL ) + & / ( IPHI0_CH3CHO( IWL ) + KCH3CHO( IWL ) * DENS( LAYS ) ) + QYZ( LAYS, IWL, IPHOT ) = MAX( 0.0, MIN( 1.0, QYZ( LAYS, IWL, IPHOT ) ) ) + END FORALL + END FORALL +! IF ( FIRSTCALL )THEN +! DO LAYS = 1, NLAYS +! WRITE(CSQY_DATA_LOG, 99951)'DENS, CH3CHO_IUPAC2013 QYZ factor = ', ' ',DENS( LAYS ), +! & (IPHIS_CH3CHO( IWL )/( IPHI0_CH3CHO( IWL ) + KCH3CHO( IWL ) * DENS( LAYS ) ),IWL=1,NWL_REF) +! END DO +! END IF + CASE ( HIGHER_ALDEHYDES ) ! C3 and some higher aldehydes +!***density correction to quantum yield + FORALL( IWL = 1:NWL_REF ) + FORALL( LAYS = 1:NLAYS, QYZ( LAYS, IWL, IPHOT ) .GT. 1.0E-5 ) + QYZ( LAYS, IWL, IPHOT ) = 1.0 + & / ( 1.0 + ( 1.0 / QYZ( LAYS, IWL, IPHOT ) - 1.0 ) * DENS( LAYS ) * 4.0568E-20 ) + QYZ( LAYS, IWL, IPHOT ) = MAX( 0.0, MIN( 1.0, QYZ( LAYS, IWL, IPHOT ) ) ) + END FORALL + END FORALL + CASE( NBUTYRALDEHYDE ) ! both photolysis channels for n-C3H7CHO +! based on recommendation in +! IUPAC Recommendation +! http://iupac.pole-ether.fr/htdocs/datasheets/pdf/P11_nC3H7CHO+hv.pdf dated 2002 + FORALL( IWL = 1:NWL_REF ) + FORALL( LAYS = 1:NLAYS, QYZ( LAYS, IWL, IPHOT ) .GT. 1.0E-5 ) + QYZ( LAYS, IWL, IPHOT ) = QYZ( LAYS, IWL, IPHOT ) + & * ( 1.81 + 4.919E-3 * TEMP( LAYS ) ) + & / ( 1.81 + 2.000E-22 * DENS( LAYS ) * TEMP( LAYS ) ) + QYZ( LAYS, IWL, IPHOT ) = MAX( 0.0, MIN( 1.0, QYZ( LAYS, IWL, IPHOT ) ) ) + END FORALL + END FORALL + CASE ( METHYL_VINYL_KETONE ) +!***quantum yield from +!*** Gierczak, T., J. B. Burkholder, R. K. Talukdar, A. Mellouki, S. B. Barone, +!*** and A. R. Ravishankara, Atmospheric fate of methyl vinyl ketone and methacrolein, +!*** J. Photochem. Photobiol A: Chemistry, 110 1-10, 1997. +!*** depends on pressure and wavelength, set upper limit to 1.0 +!*** However, chamber evaluations for SAPRC07T require a pressure correction where +!*** number density coefficient is five times higher. +!***density correction to quantum yield +!***remove wavelength dependence + FORALL( LAYS = 1:NLAYS, IWL = 1:NWL_REF ) + QYZ( LAYS, IWL, IPHOT ) = QYZ( LAYS, IWL, IPHOT ) * 118.4 + & / ( 5.5 + 4.6E-19 * DENS( LAYS ) ) + QYZ( LAYS, IWL, IPHOT ) = MAX(0.0, MIN( QYZ( LAYS, IWL, IPHOT ), 1.0 ) ) + END FORALL + CASE ( METHYL_ACROLEIN ) +!***quantum yield based on 2.76 times MVK from +!*** Gierczak, T., J. B. Burkholder, R. K. Talukdar, A. Mellouki, S. B. Barone, +!*** and A. R. Ravishankara, Atmospheric fate of methyl vinyl ketone and methacrolein, +!*** J. Photochem. Photobiol A: Chemistry, 110 1-10, 1997. +!*** depends on pressure and wavelength, set upper limit to 1.0 +!*** However, chamber evaluations for SAPRC07T require a pressure correction where +!*** number density coefficient is five times higher. +!***density correction to quantum yield +!***remove wavelength dependence + FORALL( LAYS = 1:NLAYS, IWL = 1:NWL_REF ) + QYZ( LAYS, IWL, IPHOT ) = QYZ( LAYS, IWL, IPHOT ) * 118.4 + & / ( 5.5 + 4.6E-19 * DENS( LAYS ) ) + QYZ( LAYS, IWL, IPHOT ) = MAX(0.0, MIN( QYZ( LAYS, IWL, IPHOT ), 1.0 ) ) + END FORALL + CASE ( METHYL_ETHYL_KETONE ) +!***Quantum Yields from +!*** Raber, W.H. (1992) PhD Thesis, Johannes Gutenberg-Universitaet, Mainz, Germany. +!*** other channels assumed negligible (less than 10%). +!*** Total quantum yield = 0.38 at 760 Torr. +!*** Ttemperature/Density correction to quantum yield in +!*** Stern-Volmer form : 1/phi = 0.96 + 2.22e-3*P(torr) +!*** Using relative correction to quantum yields based on above formula + FORALL( IWL = 1:NWL_REF ) + FORALL( LAYS = 1:NLAYS, QYZ( LAYS, IWL, IPHOT ) .GT. 0.0 ) +! skips SAPRC07T cases where qy is set to one and photolysis rate is scaled in mech.def +!*** Carter adjusted to 0.175 based on chamber tests and sets the values in +!*** mechanism definition file. The photolysis data submitted for SAPRC07T sets this +!*** quantum yield to one. +! IF( QYZ( LAYS, IWL, IPHOT ) .GE. 1.0 )THEN +! CYCLE +! END IF +! PRESSURE = ( 1.03547E-19 * DENS( LAYS ) * TEMP( LAYS ) ) ! TORR +! IF ( PRESSURE .LT. 18.02 ) THEN +! QYZ( LAYS, IWL, IPHOT ) = 1.0 +! ELSE +! QYZ( LAYS, IWL, IPHOT ) = 1.0 / ( 0.96 + 2.22E-3 * PRESSURE ) +! END IF + QYZ( LAYS, IWL, IPHOT ) = QYZ( LAYS, IWL, IPHOT ) + & * ( 0.96 + 5.66639E-03 * TEMP( LAYS ) ) + & / ( 0.96 + 2.29874E-22 * DENS( LAYS ) * TEMP( LAYS ) ) + QYZ( LAYS, IWL, IPHOT ) = MAX( 0.0, MIN( 1.0, QYZ( LAYS, IWL, IPHOT ) ) ) + END FORALL + END FORALL + CASE ( BIACETYL ) +! Biacetyl quantum yield (CH3CO + CH3CO) = 0.158 for wavelength less than 460 nm +! Pressure correction based on phi(z=infi) and ph(z=0) values based on +! http://iupac.pole-ether.fr/htdocs/datasheets/pdf/P23_Biacetyl+hv.pdf dated 2011 +! by solving the below for kq +! phi(z=infi)/ph(z=0) = (0.76/0.16) = 1.0 + kq*Temp(z=0)*Number_Density(z=0) +! where Temp(z=0) = 298.15K and Number_Density(z=0) = 2.46E19 molecules/cm3 + FORALL( IWL = 1:NWL_REF ) + FORALL( LAYS = 1:NLAYS, QYZ( LAYS, IWL, IPHOT ) .GT. 0.0 ) + QYZ( LAYS, IWL, IPHOT ) = QYZ( LAYS, IWL, IPHOT ) + & * ( 1.0 + 1.37662E-02 * TEMP( LAYS ) ) + & / ( 1.0 + 5.19481E-22 * DENS( LAYS ) * TEMP( LAYS ) ) + QYZ( LAYS, IWL, IPHOT ) = MAX( 0.0, MIN( 1.0, QYZ( LAYS, IWL, IPHOT ) ) ) + END FORALL + END FORALL + CASE ( METHYL_GLYOXAL_IUPAC04 ) + DO IWL = 1, NWL_REF + IF( WAVELENGTH( IWL ) .GE. 500.0 .OR. WAVELENGTH( IWL ) .LE. 240.0 )CYCLE + DO LAYS = 1, NLAYS + IF( QYZ( LAYS, IWL, IPHOT ) .LE. 0.0 )CYCLE +! Replaced the following method used in CMAQ 5.01 +!*** Pressure dependence based on Koch and Moortgat (1998), +!*** J. Phys. Chem. A, vol 102, pages 9142. The application contradicts +!*** NASA (2006) & IUPAC (2005) and is used based recommendations for +!*** SAPRC07T photolysis rates by William Carter (2009) +! PRESSURE = MIN( 472.0, 1.03547E-19 * DENS( LAYS ) * TEMP( LAYS ) ) ! in TORRs +!***remove wavelength dependence +! QYZ( LAYS, IWL, IPHOT ) = 6.4192E10 ! 1.36E8 * ( 472.0 ) +! & / ( 1.0 / QYZ( LAYS, IWL, IPHOT ) - 1.0 ) +! QYZ( LAYS, IWL, IPHOT ) = QYZ( LAYS, IWL, IPHOT ) +! & / ( QYZ( LAYS, IWL, IPHOT ) + 1.36E8 * PRESSURE ) +! by using the relative correction recommended in NASA JPL (2011). Note that linearily interpolated +! values are assumed to be at air number density equal to 2.465E19 molecules/cm3. Pressure units are Torrs. +! New correction is based on recommendation in +! http://iupac.pole-ether.fr/htdocs/datasheets/pdf/P6_CH3COCHO+hv.pdf dated 2003 +! but places lower limit on pressure of 4 Torrs based on source of recommendation: +! Y. Chen, W. Wang and L. Zhu, J. Phys. Chem. A, 104 11126 (2000). + PRESSURE = 1.03547E-19 * TEMP( LAYS ) * DENS( LAYS ) + FACTOR = 2.5524 * TEMP( LAYS ) ! pressure for dens at 2.465e19 molec/cm3 + IF( WAVELENGTH( IWL ) .LE. 370.0 )THEN + PRESSURE = MAX( 400.0, PRESSURE ) + FACTOR = MAX( 400.0, FACTOR ) + END IF + QYZ( LAYS, IWL, IPHOT ) = QYZ( LAYS, IWL, IPHOT ) + & * ( IPHI0_MGLY( IWL ) + KMGLY( IWL ) * FACTOR ) + & / ( IPHI0_MGLY( IWL ) + KMGLY( IWL ) * PRESSURE ) + QYZ( LAYS, IWL, IPHOT ) = MAX( 0.0, MIN( 1.0, QYZ( LAYS, IWL, IPHOT ) ) ) + END DO + END DO + CASE ( ACROLEIN ) +!***density correction quantum yield + DO IWL = 1, NWL_REF + DO LAYS = 1, NLAYS +!***Number density dependence based on Gardner et. al (1987), +!*** J. Phys. Chem., vol 91, pages 1922. The application uses +!*** the quantum yields set in in cross-section file. +!*** For SAPRC07T CSQY data, yields set approximately four times NASA (2006) +!*** because the mechanism developer sums over all possible channels and +!*** Gardner et. al may support this conclusion. + IF ( DENS( LAYS ) .GE. 8.0E+17 ) THEN + QYZ( LAYS, IWL, IPHOT ) = 153.5 * QYZ( LAYS, IWL, IPHOT ) + & * ( 4.0E-3 + 1.0 / ( 8.6E-2 + 1.613E-17 * DENS( LAYS ) ) ) + ELSE IF ( DENS( LAYS ) .LT. 8.0E+17 ) THEN + QYZ( LAYS, IWL, IPHOT ) = 12.431 * QYZ( LAYS, IWL, IPHOT ) + END IF + + QYZ( LAYS, IWL, IPHOT ) = MAX( 0.0, MIN( 1.0, QYZ( LAYS, IWL, IPHOT ) ) ) + END DO + END DO + CASE ( FORMALDEHYDE_MOLECULAR ) ! 'CH2O -> H2 + CO' +!***temperature/density correction to quantum yield +! based on +! Sander, S. P., Friedl, R. R., Abbatt, J. P. D., Barker, J. R., +! Burkholder, J. B., Golden, D. M., Kolb, C. E., Kurylo, M. J., +! Moortgat, G. K., Wine, P. H., Huie, R. E., and Orkin, V. L.: +! Chemical kinetics and photochemical data for use in atmospheric +! studies. Evaluation number 17, JPL-Publication 10-6, Pasadena, +! 2011. + IF ( LHCHOR_06 .LE. 0 )CYCLE + DO IWL = 1, NWL_REF + IF ( WAVELENGTH( IWL ) .LE. 329.0 ) CYCLE + DO LAYS = 1, NLAYS + IF ( QYZ( LAYS, IWL, IPHOT ) .LE. 0.0 ) CYCLE + + BETA = 1.0 / ( 1.0 - QYZ( LAYS, IWL, LHCHOR_06 ) ) + IF ( TEMP( LAYS ) .LT. 300.0 .AND. TEMP( LAYS ) .GT. 220.0 ) THEN + PRESSURE = 1.36312E-22 * DENS( LAYS ) * TEMP( LAYS ) ! pressure units, atm + ALPHA = ( 1.0 / QYZ( LAYS, IWL, IPHOT ) - BETA ) + & * ( 1.0 + 0.05 * ( WAVELENGTH( IWL ) - 329.0 ) + & * ( ( TEMP( LAYS ) - 80.0 ) * 0.0125 ) ) + ELSE IF ( TEMP( LAYS ) .LE. 220.0 ) THEN + PRESSURE = 3.0E-20 * DENS( LAYS ) + ALPHA = ( 1.0 / QYZ( LAYS, IWL, IPHOT ) - BETA ) + & * ( 1.0 + 0.0875 * ( WAVELENGTH( IWL ) - 329.0 ) ) + ELSE IF ( TEMP( LAYS ) .GE. 300.0 ) THEN + PRESSURE = 4.09E-20 * DENS( LAYS ) + ALPHA = ( 1.0 / QYZ( LAYS, IWL, IPHOT ) - BETA ) + & * ( 1.0 + 0.1375 * ( WAVELENGTH( IWL ) - 329.0 ) ) + END IF +!***use relative change assuming that air density for interpolated value is 2.465e19 molecules/cm3 + QYZ( LAYS, IWL, IPHOT ) = QYZ( LAYS, IWL, IPHOT ) + & * ( BETA + 3.3601E-3 * TEMP( LAYS ) * ALPHA ) + & / ( BETA + PRESSURE * ALPHA ) +! IF ( FIRSTCALL )THEN +! WRITE(CSQY_DATA_LOG, 99951)'TEMP, DENS, HCHO_M QYZ factor = ', ' ',TEMP( LAYS ), DENS( LAYS ), +! & ( BETA + 3.3601E-3 * TEMP( LAYS ) * ALPHA )/( BETA + PRESSURE * ALPHA ) +! END IF + + QYZ( LAYS, IWL, IPHOT ) = MAX( 0.0, MIN( 1.0, QYZ( LAYS, IWL, IPHOT ) ) ) + END DO + END DO + CASE ( ACETONE ) ! 'CH3COCH3 -> products' total quantum yield +!***temperature/density correction to quantum yield + IF ( IPHOT .EQ. LACETONE ) THEN +!***OPTT is the effective cross section ( Cs * QY ) +!***This is an implementation of eq(21) of Cameron-Smith (2000) +!***special information for acetone. Reference: +!*** Cameron-Smith, P., Incorporation of non-linear effective cross section +!*** parameterization into a fast photolysis computation code (Fast-J) +!*** Journal of Atmospheric Chemistry, Vol. 37, pp 283-297, 2000. + FORALL( LAYS = 1:NLAYS, IWL = 1:NWL_REF ) + CSZ( LAYS, IWL, LACETONE ) = ( ( TTX2 - TEMP( LAYS ) ) * OP0( 1, IWL ) + & + ( TEMP( LAYS ) - TTX1 ) * OP0( 2, IWL ) ) + & / ( DTTX * ( 1.0 + YY30( IWL ) * DENS( LAYS ) ) ) + QYZ( LAYS, IWL, LACETONE ) = 1.0 + END FORALL + ELSE ! approximate relative correction based on effective wavelengths + DO IWL = 1, NWL_REF + DO LAYS = 1, NLAYS + QYZ( LAYS, IWL, IPHOT ) = RQUANTUM_ACETONE( TEMP( LAYS ), DENS( LAYS ), IWL ) + & * QYZ( LAYS, IWL, IPHOT ) + QYZ( LAYS, IWL, IPHOT ) = MAX( 0.0, MIN( 1.0, QYZ( LAYS, IWL, IPHOT ) ) ) + END DO + END DO + END IF + CASE ( ACETONE_CH3CO ) + DO IWL = 1, NWL_REF + DO LAYS = 1, NLAYS + QYZ( LAYS, IWL, IPHOT ) = RQY_ACETONE_CH3CO( TEMP( LAYS ), DENS( LAYS ), IWL ) + & * QYZ( LAYS, IWL, IPHOT ) + QYZ( LAYS, IWL, IPHOT ) = MAX( 0.0, MIN( 1.0, QYZ( LAYS, IWL, IPHOT ) ) ) + END DO + END DO + CASE( GLYOXAL_IUPAC_2013 ) + DO IWL = 1, NWL_REF + DO LAYS = 1, NLAYS + QYZ( LAYS, IWL, IPHOT ) = RQY_GLYOXAL( TEMP( LAYS ), DENS( LAYS ), IWL ) + & * QYZ( LAYS, IWL, IPHOT ) + QYZ( LAYS, IWL, IPHOT ) = MAX( 0.0, MIN( 1.0, QYZ( LAYS, IWL, IPHOT ) ) ) + END DO + END DO + CASE ( KETONE_LEGACY ) + FORALL( LAYS = 1:NLAYS, IWL = 1:NWL_REF ) + CSZ( LAYS, IWL, IPHOT ) = CSZ( LAYS, IWL, IPHOT ) / ( 1.0 + 0.80E-19 * DENS( LAYS ) ) + END FORALL + CASE ( KETONE_RACM2 ) ! Ketone treatement from W. Stockwell sbox + FORALL( IWL = 1:NWL_REF ) + FORALL( LAYS = 1:NLAYS, QYZ( LAYS, IWL, IPHOT ) .GT. 1.0E-5 .AND. QYZ( LAYS, IWL, IPHOT ) .LT. 0.9999 ) + QYZ( LAYS, IWL, IPHOT ) = 1.0 + & / (1.0 + 4.057E-20 * DENS( LAYS ) * ( 1.0 / QYZ(LAYS, IWL, IPHOT ) - 1.0 )) + QYZ( LAYS, IWL, IPHOT ) = MAX( 0.0, MIN( 1.0, QYZ( LAYS, IWL, IPHOT ) ) ) + END FORALL + END FORALL + CASE ( GLYOXAL_RACM2 ) ! glyoxal treatement from W. Stockwell sbox + FORALL( IWL = 1:NWL_REF ) + FORALL( LAYS = 1:NLAYS, QYZ( LAYS, IWL, IPHOT ) .GT. 1.0E-5 .AND. QYZ( LAYS, IWL, IPHOT ) .LT. 0.9999 ) + QYZ( LAYS, IWL, IPHOT ) = 1.0 + & / ( 1.0 + 4.057E-20 * DENS( LAYS ) * ( 1.0 / QYZ(LAYS, IWL, IPHOT ) - 1.0 )) + QYZ( LAYS, IWL, IPHOT ) = MAX( 0.0, MIN( 1.0, QYZ( LAYS, IWL, IPHOT ) ) ) + END FORALL + END FORALL + CASE ( METHYL_GLYOXAL_LEGACY ) + FORALL( LAYS = 1:NLAYS, IWL = 1:NWL_REF ) + CSZ( LAYS, IWL, IPHOT ) = CSZ( LAYS, IWL, IPHOT ) / ( 1.0 + 1.67E-19 * DENS( LAYS ) ) + END FORALL + END SELECT + + END DO ! loop on IPHOT + + +! IF ( FIRSTCALL )THEN +! DO IPHOT = 1, MECHANISM_RATES +! DO LAYS = 1, NLAYS +! WRITE(CSQY_DATA_LOG, 99951)'CSZ for ', PHOTOLYSIS_RATE( IPHOT ),(CSZ( LAYS, IWL, IPHOT ),IWL=1,NWL_REF) +! WRITE(CSQY_DATA_LOG, 99951)'QYZ for ', PHOTOLYSIS_RATE( IPHOT ),(QYZ( LAYS, IWL, IPHOT ),IWL=1,NWL_REF) +! END DO +! END DO +! FIRSTCALL = .FALSE. +! END IF + +99951 FORMAT(A,A16,40(1X,ES12.4)) + RETURN + END SUBROUTINE GET_CSQY + SUBROUTINE DEFINE_CSQY_ADJUST() +! Purpose determine whether a phototlysis rate uses specific corrections to +! CSQY data +! Apr 2014 B.Hutzell Initial version +! Sept 2014 B.Hutzell corrected acetaldehyde case to include CCHO_R_SAPRC99, +! the photolysis rate used in original CB05 mechanism + + IMPLICIT NONE + + INTEGER :: IPHOT, IWL + + REAL( 8 ) :: ILAMBDA + + ALLOCATE( CSQY_ADJUST( MECHANISM_RATES ) ) + + DO IPHOT = 1, MECHANISM_RATES + SELECT CASE ( TRIM( PHOTOLYSIS_RATE( IPHOT ) ) ) + CASE ( 'CCHO_R', 'CCHO_R_SAPRC99', 'CH3CHO_RACM2', 'ALD2_R_IUPAC10' ) ! 'CH3CHO -> CH3 + HCO' + CSQY_ADJUST( IPHOT ) = ACETALDEHYDE + CASE ( 'CCHO_R1_MCMv32', 'CCHO_R2_MCMv32' ) ! 'CH3CHO -> CH3 + HCO' + CSQY_ADJUST( IPHOT ) = CH3CHO_IUPAC2013 + IF( .NOT. ALLOCATED( KCH3CHO ) ) ALLOCATE( KCH3CHO( NWL_REF ) ) + IF( .NOT. ALLOCATED( IPHI0_CH3CHO ) ) ALLOCATE( IPHI0_CH3CHO( NWL_REF ) ) + IF( .NOT. ALLOCATED( IPHIS_CH3CHO ) ) ALLOCATE( IPHIS_CH3CHO( NWL_REF ) ) + DO IWL = 1, NWL_REF + IF( WAVELENGTH( IWL ) .LE. 608.0 )THEN + ILAMBDA = REAL( 1.0D0 / WAVELENGTH( IWL ), 8 ) + KCH3CHO( IWL ) = REAL( 1.0D-21 + & * (1.04D27*EXP(-1.792D4*ILAMBDA) + 1.48D6*EXP(-3.211D3*ILAMBDA))) + IPHI0_CH3CHO( IWL ) = 1.0 + EXP( 0.2627801*( WAVELENGTH( IWL ) - 320.56 ) ) + IPHIS_CH3CHO( IWL ) = IPHI0_CH3CHO( IWL ) + 2.465E19 * KCH3CHO( IWL ) + ELSE ! use values for wavelength equals 608 nm + KCH3CHO( IWL ) = 1.64731E-07 + IPHI0_CH3CHO( IWL ) = 5.50947E+32 + IPHIS_CH3CHO( IWL ) = 5.50946E+32 + END IF +! WRITE(CSQY_DATA_LOG, 99951)'DENS, CH3CHO_IUPAC2013 QYZ factor = ', ' ',2.465E19, +! & IPHIS_CH3CHO( IWL ),IPHI0_CH3CHO( IWL ),KCH3CHO( IWL ) + END DO + CASE ( 'NC3CHO_R_MCMv32', 'NC3CHO_M_MCMv32' ) ! n-C3H7CHO (n-butyraldehyde, n-butanal) + CSQY_ADJUST( IPHOT ) = NBUTYRALDEHYDE + CASE ( 'C2CHO', 'ALD_RACM2', 'BALD_RACM2', 'UALD_RACM2', 'ALDX_R_IUPAC10' ) ! C3 and higher aldehydes + CSQY_ADJUST( IPHOT ) = HIGHER_ALDEHYDES + CASE ( 'MVK_06' ) + CSQY_ADJUST( IPHOT ) = METHYL_VINYL_KETONE + CASE ( 'MACR_06', 'MACR_RACM2', 'MACR_MCMv32' ) + CSQY_ADJUST( IPHOT ) = METHYL_ACROLEIN + CASE ( 'MEK_06', 'MEK_MCMv32' ) + CSQY_ADJUST( IPHOT ) = METHYL_ETHYL_KETONE + CASE ( 'MGLY_06' , 'BACL_07', 'MGLY_IUPAC04', 'MGLY_IUPAC10' ) + CSQY_ADJUST( IPHOT ) = METHYL_GLYOXAL_IUPAC04 + IF( .NOT. ALLOCATED( KMGLY ) ) ALLOCATE( KMGLY( NWL_REF ) ) + IF( .NOT. ALLOCATED( IPHI0_MGLY ) ) ALLOCATE( IPHI0_MGLY( NWL_REF ) ) + WHERE( WAVELENGTH .LT. 380.41 ) + IPHI0_MGLY = 1.0 + KMGLY = 7.08021E-03 + ELSE WHERE ! maximim value correspond to wavelength = 711.8954 nm + IPHI0_MGLY = MAX( 2.755E+06 * EXP( -5639.0 / WAVELENGTH ), 1.0E+03 ) + KMGLY = MAX( 1.93E+04 * EXP( -5639.0 / WAVELENGTH ), 7.00590 ) + END WHERE + CASE ( 'ACRO_09' ) + CSQY_ADJUST( IPHOT ) = ACROLEIN + CASE ( 'BIACET_MCMv32' ) + CSQY_ADJUST( IPHOT ) = BIACETYL + CASE ( 'HCHO_M_MCMv32', 'HCHOM_06', 'HCHO_M_SAPRC99', 'HCHO_MOL_RACM2', 'FORM_R_IUPAC10' ) ! 'CH2O -> H2 + CO' + CSQY_ADJUST( IPHOT ) = FORMALDEHYDE_MOLECULAR + CASE ( 'ACET_06', 'ACETONE', 'CH3COCH3_RACM2', 'ACET_IUPAC10' ) ! 'CH3COCH3 -> products' + CSQY_ADJUST( IPHOT ) = ACETONE + CASE ( 'KETONE' ) + CSQY_ADJUST( IPHOT ) = KETONE_LEGACY + CASE ( 'KET_RACM2', 'HKET_RACM2', 'MEK_RACM2', 'MVK_RACM2' ) ! Ketone treatement from W. Stockwell sbox + CSQY_ADJUST( IPHOT ) = KETONE_RACM2 + CASE ( 'GLYH2_RACM2', 'GLYF_RACM2', 'GLYHX_RACM2', 'MGLY_RACM2' ) ! glyoxal treatement from W. Stockwell sbox + CSQY_ADJUST( IPHOT ) = GLYOXAL_RACM2 + CASE ( 'GLYOX_R_CRI', 'GLYOX_M_CRI', 'GLY_R_IUPAC10' ) ! glyoxal treatement based on IUPAC 2013 datasheet + CSQY_ADJUST( IPHOT ) = GLYOXAL_IUPAC_2013 + CASE ( 'MGLY_ADJ', 'MGLY_ABS' ) + CSQY_ADJUST( IPHOT ) = METHYL_GLYOXAL_LEGACY + CASE ( 'ACET_R2_CRI' ) + CSQY_ADJUST( IPHOT ) = ACETONE_CH3CO + CASE DEFAULT + CSQY_ADJUST( IPHOT ) = 0 + END SELECT +! WRITE(CSQY_DATA_LOG,'(A)')'For rate ' // TRIM( PHOTOLYSIS_RATE( IPHOT ) ) +! & // ' using CSQY_ADJUSTMENT ' // TRIM( CSQY_ADJUSTMENTS( CSQY_ADJUST( IPHOT ) ) ) + END DO + RETURN +99951 FORMAT(A9,A16,40(1X,ES12.4)) + END SUBROUTINE DEFINE_CSQY_ADJUST + REAL FUNCTION QUANTUM_ACETONE( TEMP, DENS_NUMB, LAMBDA ) + +C----------------------------------------------------------------------- +C Computes acetone quantum yields according to: +C IUPAC (2013) recommendation based on +C Blitz, M. A., D. E. Heard, M. J. Pilling, S. R. Arnold, and M. P. Chipperfield +C (2004), Pressure and temperature-dependent quantum yields for the +C photodissociation of acetone between 279 and 327.5 nm, Geophys. +C Res. Lett., 31, L06111, doi:10.1029/2003GL018793. +C----------------------------------------------------------------------- + + IMPLICIT NONE + +!***arguments + + REAL, INTENT(IN) :: TEMP ! air temperature, K + REAL, INTENT(IN) :: DENS_NUMB ! air number density, 1/cm^3 + REAL, INTENT(IN) :: LAMBDA ! wavelength, nm + +!***local + REAL, PARAMETER :: ONE_OVER_295K = 1.0 / 295 ! 1/K + + REAL A0 ! 1st coef for qy + REAL A1 ! 2nd coef for qy + REAL A2 ! 3rd coef for qy + REAL A3 ! 4th coef for qy + REAL A4 ! 5th coef for qy + + REAL PHI_CO ! CO branch of IUPAC (2013) acetone QYZ + REAL PHI_CH3CO ! CH3CO branch of IUPAC (2013) acetone QYZ + REAL AA ! scratch variable for IUPAC (2013) acetone QYZ + REAL BB ! scratch variable for IUPAC (2013) acetone QYZ + REAL CC ! scratch variable for IUPAC (2013) acetone QYZ + + REAL TEMP_OVER 295K ! temperature divided by 295 K + REAL ONE_OVER_LAMBDA ! reciporcal of wavelenght, 10E7/nm or 1/cm + + TEMP_OVER 295K = TEMP * ONE_OVER_295K + ONE_OVER_LAMBDA = 1.0E7 / LAMBDA + + IF ( LAMBDA .GE. 248.0 .AND. LAMBDA .LE. 349.0 ) THEN + + AA = 0.350 * ( TEMP_OVER 295K )**(-1.28) + BB = 0.068 * ( TEMP_OVER 295K )**(-2.65) + A0 = ( AA / ( 1.0 - AA ) ) * EXP( BB * ( LAMBDA - 248.0 ) ) + PHI_CO = 1.0 / ( 1.0 + A0 ) + + IF ( LAMBDA .LE. 302.0 ) THEN + +!***wavelengths 248-302 nm + + AA = 1.600E-19 * ( TEMP_OVER 295K )**(-2.38) + BB = 0.55E-03 * ( TEMP_OVER 295K )**(-3.19) + A1 = AA * EXP( -BB * ( ( ONE_OVER_LAMBDA ) - 33113.0 ) ) + PHI_CH3CO = ( 1.0 - PHI_CO ) / ( 1.0 + A1*DENS_NUMB ) + +!***wavelengths 302-349 nm + + ELSE + + AA = 1.62E-17 * ( TEMP_OVER 295K )**(-10.03) + BB = 1.79E-03 * ( TEMP_OVER 295K )**(-1.364) + A2 = AA * EXP( -BB * ( ( ONE_OVER_LAMBDA ) - 30488.0 ) ) + + AA = 26.29 * ( TEMP_OVER 295K )**(-6.59) + BB = 5.72E-7 * ( TEMP_OVER 295K )**(-2.93) + CC = ( 30006.0 ) * ( TEMP_OVER 295K )**(-0.064) + A3 = AA * EXP( -BB * ( ( ONE_OVER_LAMBDA ) - CC )**2.0 ) + + AA = 1.67E-15 * ( TEMP_OVER 295K )**(-7.25) + BB = 2.08E-03 * ( TEMP_OVER 295K )**(-1.16) + A4 = AA * EXP( -BB * ( ( ONE_OVER_LAMBDA ) - 30488.0 ) ) + + PHI_CH3CO = ( 1.0 - PHI_CO ) + & * ( 1.0 + A4 * DENS_NUMB + A3 ) + & / ( ( 1.0 + A2 * DENS_NUMB + A3 ) + & * ( 1.0 + A4 * DENS_NUMB ) ) + END IF + + QUANTUM_ACETONE = MAX( 0.0, MIN( 1.0, (PHI_CO+PHI_CH3CO) ) ) + + ELSE IF ( LAMBDA .LT. 248.0 .AND. LAMBDA .GT. 0.0 ) THEN ! set QY to 1.0 + +!***based on IUPAC (2013) data sheet + + QUANTUM_ACETONE = 1.0 + + ELSE IF ( LAMBDA .GT. 349.0 ) THEN + + QUANTUM_ACETONE = 0.0 + + END IF + + + RETURN + END FUNCTION QUANTUM_ACETONE + SUBROUTINE QY_ACETONE_CHANNELS( TEMP, DENS_NUMB, LAMBDA, PHI_CO, PHI_CH3CO ) + +C----------------------------------------------------------------------- +C Computes acetone quantum yields according to: +C IUPAC (2013) recommendation based on +C Blitz, M. A., D. E. Heard, M. J. Pilling, S. R. Arnold, and M. P. Chipperfield +C (2004), Pressure and temperature-dependent quantum yields for the +C photodissociation of acetone between 279 and 327.5 nm, Geophys. +C Res. Lett., 31, L06111, doi:10.1029/2003GL018793. +C----------------------------------------------------------------------- + + IMPLICIT NONE + +!***arguments + + REAL, INTENT(IN) :: TEMP ! air temperature, K + REAL, INTENT(IN) :: DENS_NUMB ! air number density, 1/cm^3 + REAL, INTENT(IN) :: LAMBDA ! wavelength, nm + REAL, INTENT(OUT) :: PHI_CO ! CO branch of IUPAC (2013) acetone QYZ + REAL, INTENT(OUT) :: PHI_CH3CO ! CH3CO branch of IUPAC (2013) acetone QYZ + +!***local + REAL, PARAMETER :: ONE_OVER_295K = 1.0 / 295.0 ! 1/K + + REAL A0 ! 1st coef for qy + REAL A1 ! 2nd coef for qy + REAL A2 ! 3rd coef for qy + REAL A3 ! 4th coef for qy + REAL A4 ! 5th coef for qy + + REAL AA ! scratch variable for IUPAC (2013) acetone QYZ + REAL BB ! scratch variable for IUPAC (2013) acetone QYZ + REAL CC ! scratch variable for IUPAC (2013) acetone QYZ + + REAL TEMP_OVER 295K ! temperature divided by 295 K + REAL ONE_OVER_LAMBDA ! reciporcal of wavelenght, 10E7/nm or 1/cm + + TEMP_OVER 295K = TEMP * ONE_OVER_295K + ONE_OVER_LAMBDA = 1.0E7 / LAMBDA + + IF ( LAMBDA .GE. 248.0 .AND. LAMBDA .LE. 349.0 ) THEN + + AA = 0.350 * ( TEMP_OVER 295K )**(-1.28) + BB = 0.068 * ( TEMP_OVER 295K )**(-2.65) + A0 = ( AA / ( 1.0 - AA ) ) * EXP( BB * ( LAMBDA - 248.0 ) ) + PHI_CO = 1.0 / ( 1.0 + A0 ) + + PHI_CO = MAX( 0.0, MIN( 1.0, PHI_CO ) ) + + IF ( LAMBDA .LE. 302.0 ) THEN + +!***wavelengths 248-302 nm + + AA = 1.60E-19 * ( TEMP_OVER 295K )**(-2.38) + BB = 0.55E-03 * ( TEMP_OVER 295K )**(-3.19) + A1 = AA * EXP( -BB * ( ( ONE_OVER_LAMBDA ) - 33113.0 ) ) + PHI_CH3CO = ( 1.0 - PHI_CO ) / ( 1.0 + A1*DENS_NUMB ) + +!***wavelengths 302-349 nm + + ELSE + + AA = 1.62E-17 * ( TEMP_OVER 295K )**(-10.03) + BB = 1.79E-03 * ( TEMP_OVER 295K )**(-1.364) + A2 = AA * EXP( -BB * ( ( ONE_OVER_LAMBDA ) - 30488.0 ) ) + + AA = 26.29 * ( TEMP_OVER 295K )**(-6.59) + BB = 5.72E-7 * ( TEMP_OVER 295K )**(-2.93) + CC = 30006.0 * ( TEMP_OVER 295K )**(-0.064) + A3 = AA * EXP( -BB * ( ( ONE_OVER_LAMBDA ) - CC )**2.0 ) + + AA = 1.67E-15 * ( TEMP_OVER 295K )**(-7.25) + BB = 2.08E-03 * ( TEMP_OVER 295K )**(-1.16) + A4 = AA * EXP( -BB * ( ( ONE_OVER_LAMBDA ) - 30488.0 ) ) + + PHI_CH3CO = ( 1.0 - PHI_CO ) + & * ( 1.0 + A4 * DENS_NUMB + A3 ) + & / ( ( 1.0 + A2 * DENS_NUMB + A3 ) + & * ( 1.0 + A4 * DENS_NUMB ) ) + END IF + + PHI_CH3CO = MAX( 0.0, MIN( 1.0, PHI_CH3CO ) ) + + ELSE IF ( LAMBDA .LT. 248.0 .AND. LAMBDA .GT. 0.0 ) THEN ! set QY to 1.0 + +!***based on IUPAC (2013) data sheet + + PHI_CO = 0.45 + PHI_CH3CO = 0.55 + + ELSE IF ( LAMBDA .GT. 349.0 ) THEN + + PHI_CO = 0.0 + PHI_CH3CO = 0.0 + + END IF + + RETURN + END SUBROUTINE QY_ACETONE_CHANNELS +#ifdef preprocessor + REAL FUNCTION RQY_ACETONE_CH3CO( TEMP, DENS_NUMB, LAMBDA ) +#else + REAL FUNCTION RQY_ACETONE_CH3CO( TEMP, DENS_NUMB, IWAVE ) +#endif +C----------------------------------------------------------------------- +C Computes correction to acetone CH3CO quantum yields at (TEMP, DENS_NUMB) relative to +C quantum yields at (TEMP, DENS_NUMB = 2.46E19) according to: +C IUPAC (2013) recommendation based on +C Blitz, M. A., D. E. Heard, M. J. Pilling, S. R. Arnold, and M. P. Chipperfield +C (2004), Pressure and temperature-dependent quantum yields for the +C photodissociation of acetone between 279 and 327.5 nm, Geophys. +C Res. Lett., 31, L06111, doi:10.1029/2003GL018793. +C----------------------------------------------------------------------- + + IMPLICIT NONE + +!***arguments + + REAL, INTENT(IN) :: TEMP ! air temperature, K + REAL, INTENT(IN) :: DENS_NUMB ! air number density, molcules/cm^3 +#ifdef preprocessor + REAL, INTENT(IN) :: LAMBDA ! wavelength, nm +#else + INTEGER, INTENT(IN) :: IWAVE ! wavelength index +#endif + +!***local + REAL, PARAMETER :: ONE_OVER_295K = 1.0 / 295.0 ! 1/K + REAL, PARAMETER :: DENS0 = 2.46E19 ! air number at STP, molecules/cm^3 + + REAL A0 ! 1st coef for qy + REAL A1 ! 2nd coef for qy + REAL A2 ! 3rd coef for qy + REAL A3 ! 4th coef for qy + REAL A4 ! 5th coef for qy + + REAL PHI_CO ! CO qy at (TEMP, DENS_NUMB) + REAL PHI_CH3CO ! CH3CO qy at (TEMP, DENS_NUMB) + REAL PHI_COS ! CO qy branch at (TEMP, DENS0) + REAL PHI_CH3COS ! inverse of CH3CO qy at (TEMP, DENS0) + REAL AA ! scratch variable for acetone QY + REAL BB ! scratch variable for acetone QY + REAL CC ! scratch variable for acetone QY + + REAL TEMP_OVER 295K ! temperature divided by 295 K + REAL ONE_OVER_LAMBDA ! wavenumber, 10E7/nm or 1/cm +#ifndef preprocessor + REAL LAMBDA ! wavelenght, nm + + LAMBDA = WAVELENGTH( IWAVE ) + ONE_OVER_LAMBDA = WAVENUMBER( IWAVE ) +#else + ONE_OVER_LAMBDA = 1.0E7 / LAMBDA +#endif + + TEMP_OVER 295K = TEMP * ONE_OVER_295K + + IF ( LAMBDA .GE. 248.0 .AND. LAMBDA .LE. 349.0 ) THEN + + IF ( LAMBDA .LE. 302.0 ) THEN + +!***wavelengths 248-302 nm + + AA = 1.60E-19 * ( TEMP_OVER 295K )**(-2.38) + BB = 0.55E-03 * ( TEMP_OVER 295K )**(-3.19) + A1 = AA * EXP( -BB * ( ONE_OVER_LAMBDA - 33113.0 ) ) + RQY_ACETONE_CH3CO = ( 1.0 + A1*DENS0 ) / ( 1.0 + A1*DENS_NUMB ) + +!***wavelengths 302-349 nm + + ELSE + + AA = 1.62E-17 * ( TEMP_OVER 295K )**(-10.03) + BB = 1.79E-03 * ( TEMP_OVER 295K )**(-1.364) + A2 = AA * EXP( -BB * ( ONE_OVER_LAMBDA - 30488.0 ) ) + + AA = 26.29 * ( TEMP_OVER 295K )**(-6.59) + BB = 5.72E-7 * ( TEMP_OVER 295K )**(-2.93) + CC = 30006.0 * ( TEMP_OVER 295K )**(-0.064) + A3 = AA * EXP( -BB * ( ONE_OVER_LAMBDA - CC )**2.0 ) + + AA = 1.67E-15 * ( TEMP_OVER 295K )**(-7.25) + BB = 2.08E-03 * ( TEMP_OVER 295K )**(-1.16) + A4 = AA * EXP( -BB * ( ONE_OVER_LAMBDA - 30488.0 ) ) + +!***below qy_ch3co values are normalized by (1 - qy_co) which does not depend on +!***number density + PHI_CH3CO = ( 1.0 + A4 * DENS_NUMB + A3 ) + & / ( ( 1.0 + A2 * DENS_NUMB + A3 ) * ( 1.0 + A4 * DENS_NUMB ) ) + + PHI_CH3COS = ( ( 1.0 + A2 * DENS0 + A3 ) * ( 1.0 + A4 * DENS0 ) ) + & / ( 1.0 + A4 * DENS0 + A3 ) + + RQY_ACETONE_CH3CO = PHI_CH3CO * PHI_CH3COS + + END IF + + ELSE ! set RQY to 1.0 for 248.0 > LAMBDA or LAMBDA 349.0 + + RQY_ACETONE_CH3CO = 1.0 + + END IF + + RETURN + END FUNCTION RQY_ACETONE_CH3CO +#ifdef preprocessor + REAL FUNCTION RQUANTUM_ACETONE( TEMP, DENS_NUMB, LAMBDA ) +#else + REAL FUNCTION RQUANTUM_ACETONE( TEMP, DENS_NUMB, IWAVE ) +#endif + + +C----------------------------------------------------------------------- +C Computes total acetone quantum yields at (TEMP, DENS_NUMB) relative to +C quantum yields at (TEMP, DENS_NUMB = 2.46E19) according to +C IUPAC (2013) recommendation based on +C Blitz, M. A., D. E. Heard, M. J. Pilling, S. R. Arnold, and M. P. Chipperfield +C (2004), Pressure and temperature-dependent quantum yields for the +C photodissociation of acetone between 279 and 327.5 nm, Geophys. +C Res. Lett., 31, L06111, doi:10.1029/2003GL018793. +C----------------------------------------------------------------------- + + IMPLICIT NONE + +!***arguments + + REAL, INTENT(IN) :: TEMP ! air temperature, K + REAL, INTENT(IN) :: DENS_NUMB ! air number density, 1/cm^3 +#ifdef preprocessor + REAL, INTENT(IN) :: LAMBDA ! wavelength, nm +#else + INTEGER, INTENT(IN) :: IWAVE ! wavelength index +#endif + +!***local + REAL, PARAMETER :: ONE_OVER_295K = 1.0 / 295.0 ! 1/K + REAL, PARAMETER :: DENS0 = 2.46E19 ! air number at STP, molecules/cm^3 + + REAL A0 ! 1st coef for qy + REAL A1 ! 2nd coef for qy + REAL A2 ! 3rd coef for qy + REAL A3 ! 4th coef for qy + REAL A4 ! 5th coef for qy + + REAL PHI_CO ! CO branch of IUPAC (2013) acetone QYZ + REAL DEL_PHI_CO ! one minus CO branch of IUPAC (2013) acetone QYZ + REAL PHI_CH3CO ! CH3CO branch of IUPAC (2013) acetone QYZ + REAL PHI_CH3CO0 ! CH3CO branch of IUPAC (2013) acetone QYZ at DENS0 + REAL AA ! scratch variable for IUPAC (2013) acetone QYZ + REAL BB ! scratch variable for IUPAC (2013) acetone QYZ + REAL CC ! scratch variable for IUPAC (2013) acetone QYZ + + REAL TEMP_OVER 295K ! temperature divided by 295 K + REAL ONE_OVER_LAMBDA ! reciporcal of wavelenght, 10E7/nm or 1/cm +#ifndef preprocessor + REAL LAMBDA ! wavelength, nm + + LAMBDA = WAVELENGTH( IWAVE ) + ONE_OVER_LAMBDA = WAVENUMBER( IWAVE ) +#else + ONE_OVER_LAMBDA = 1.0E7 / LAMBDA +#endif + + TEMP_OVER 295K = TEMP * ONE_OVER_295K + + IF ( LAMBDA .GE. 248.0 .AND. LAMBDA .LE. 349.0 ) THEN + + AA = 0.350 * ( TEMP_OVER 295K )**(-1.28) + BB = 0.068 * ( TEMP_OVER 295K )**(-2.65) + A0 = ( AA / ( 1.0 - AA ) ) * EXP( BB * ( LAMBDA - 248.0 ) ) + PHI_CO = 1.0 / ( 1.0 + A0 ) + DEL_PHI_CO = MAX(0.0, 1.0 - PHI_CO) + + IF ( LAMBDA .LE. 302.0 ) THEN + +!***wavelengths 248-302 nm + + AA = 1.600E-19 * ( TEMP_OVER 295K )**(-2.38) + BB = 0.55E-03 * ( TEMP_OVER 295K )**(-3.19) + A1 = AA * EXP( -BB * ( ( ONE_OVER_LAMBDA ) - 33113.0 ) ) + PHI_CH3CO = DEL_PHI_CO / ( 1.0 + A1*DENS_NUMB ) + PHI_CH3CO0 = DEL_PHI_CO / ( 1.0 + A1*DENS0 ) + +!***wavelengths 302-349 nm + + ELSE + + AA = 1.62E-17 * ( TEMP_OVER 295K )**(-10.03) + BB = 1.79E-03 * ( TEMP_OVER 295K )**(-1.364) + A2 = AA * EXP( -BB * ( ONE_OVER_LAMBDA - 30488.0 ) ) + + AA = 26.29 * ( TEMP_OVER 295K )**(-6.59) + BB = 5.72E-7 * ( TEMP_OVER 295K )**(-2.93) + CC = ( 30006.0 ) * ( TEMP_OVER 295K )**(-0.064) + A3 = AA * EXP( -BB * ( ONE_OVER_LAMBDA - CC )**2.0 ) + + AA = 1.67E-15 * ( TEMP_OVER 295K )**(-7.25) + BB = 2.08E-03 * ( TEMP_OVER 295K )**(-1.16) + A4 = AA * EXP( -BB * ( ONE_OVER_LAMBDA - 30488.0 ) ) + + PHI_CH3CO = DEL_PHI_CO + & * ( 1.0 + A4 * DENS_NUMB + A3 ) + & / ( ( 1.0 + A2 * DENS_NUMB + A3 ) + & * ( 1.0 + A4 * DENS_NUMB ) ) + + PHI_CH3CO0 = DEL_PHI_CO + & * ( 1.0 + A4 * DENS0 + A3 ) + & / ( ( 1.0 + A2 * DENS0 + A3 ) + & * ( 1.0 + A4 * DENS0 ) ) + + END IF + + IF( (PHI_CO + PHI_CH3CO0) .GT. 1.0E-10 )THEN + RQUANTUM_ACETONE = ( PHI_CO + PHI_CH3CO ) / ( PHI_CO + PHI_CH3CO0 ) + ELSE + RQUANTUM_ACETONE = 1.0 + END IF + + ELSE + + RQUANTUM_ACETONE = 1.0 + + END IF + + + RETURN + END FUNCTION RQUANTUM_ACETONE +#ifdef preprocessor + REAL FUNCTION RQY_GLYOXAL( TEMP, DENS_NUMB, LAMBDA ) +#else + REAL FUNCTION RQY_GLYOXAL( TEMP, DENS_NUMB, IWAVE ) +#endif + +!----------------------------------------------------------------------- +! Computes total glyoxal (CHOCHO) quantum yield at (TEMP, DENS_NUMB) +! relative to total yield at (TEMP0, DENS_NUMB = 2.46E19) according to +! IUPAC (2013) recommendation +! http://iupac.pole-ether.fr/htdocs/datasheets/pdf/P4_%28CHO%292+hv.pdf +! that is based on +! Salter, R. J., Blitz, M. A., Heard, D. E., Kovacs, T., Pilling, M. J., +! Rickard, A. R. and Seakins, P. W. (2013), Quantum yields for the photolysis +! of glyoxal below 350 nm and parameterisations for its photolysis rate in +! the troposphere, Phys. Chem. Chem. Phys., 15, 4984-4994, +! doi:10.1039/c3cp43597k. +!----------------------------------------------------------------------- + + IMPLICIT NONE + +!***arguments + REAL, INTENT(IN) :: TEMP ! air temperature, K + REAL, INTENT(IN) :: DENS_NUMB ! air number density, 1/cm^3 +#ifdef preprocessor + REAL, INTENT(IN) :: LAMBDA ! wavelength, nm +#else + INTEGER, INTENT(IN) :: IWAVE ! wavelength index +#endif +!***local + REAL, PARAMETER :: ONE_OVER_295K = 1.0 / 295.0 ! 1/K + REAL( 8 ), PARAMETER :: DENS0 = 2.46D19 ! air number at STP, molecules/cm^3 + + REAL( 8 ) TEMP_OVER 295K ! temperature divided by 295 K + + REAL( 8 ) AA ! scratch variable for qy + REAL( 8 ) BB ! scratch variable for qy + REAL( 8 ) A1 ! 2nd coef for qy + REAL( 8 ) A2 ! 3rd coef for qy + REAL( 8 ) A3 ! 4th coef for qy + REAL( 8 ) WN_OFFSET ! adjusted wavenumber, 1/cm + REAL( 8 ) R8_DENS ! air number density, 1/cm^3 + + REAL ONE_OVER_LAMBDA ! wavenumber, 10E7/nm or 1/cm + REAL QY_DENS_NUMB ! total qy at DENS_NUMB + REAL IQY_DENS0 ! reciporcal of total qy at DENS0 +#ifndef preprocessor + REAL LAMBDA ! wavelength, nm + + LAMBDA = WAVELENGTH( IWAVE ) + WN_OFFSET = REAL( WAVENUMBER( IWAVE ) - 23800.0, 8 ) +#else + WN_OFFSET = REAL( 1.0E7 / LAMBDA - 23800.0, 8 ) +#endif + + TEMP_OVER 295K = REAL( TEMP * ONE_OVER_295K, 8 ) + R8_DENS = REAL( DENS_NUMB, 8 ) + + + IF( LAMBDA .LT. 460.0 .AND. LAMBDA .GT. 250.0 )THEN + AA = 6.48D-19 * TEMP_OVER 295K**(-1.83D0) + BB = 7.60D-04 * TEMP_OVER 295K**(-0.515D0) + A1 = AA * EXP( -BB * WN_OFFSET ) + + AA = 1.128D02 * TEMP_OVER 295K**(-1.53D0) + BB = 4.61D-03 * TEMP_OVER 295K**(-0.507D0) + A2 = AA * EXP( -BB * WN_OFFSET ) + + AA = 2.25D-16 * TEMP_OVER 295K**(-9.18D0) + BB = 7.80D-04 * TEMP_OVER 295K**(-7.03D0) + A3 = AA * EXP( -BB * WN_OFFSET ) + +!*** note that values are normalized by total qy at DENS = 0.0 but +! its values equals 1.0 + + IQY_DENS0 = REAL( (1.0D0 + A1*DENS0 + A2) * (1.0D0 + A3*DENS0) + & / (1.0D0 + A2 + A3*DENS0 ) ) + + QY_DENS_NUMB = REAL( (1.0D0 + A2 + A3*R8_DENS) + & / ((1.0D0 + A1*R8_DENS + A2)*(1.0D0 + A3*R8_DENS)) ) + + RQY_GLYOXAL = QY_DENS_NUMB * IQY_DENS0 + + ELSE + + RQY_GLYOXAL = 1.0 + + END IF + + RETURN + END FUNCTION RQY_GLYOXAL + END MODULE CSQY_DATA From f97307ea691bd48951542035a1376edfd7d7ffb4 Mon Sep 17 00:00:00 2001 From: Raffaele Montuoro Date: Fri, 10 Nov 2023 00:25:45 +0000 Subject: [PATCH 4/4] Fix edit descriptor to remove compiler remarks for ISORROPIA code (Issue #93) --- CMakeLists.txt | 1 + aqm_files.cmake | 2 +- src/model/src/isocom.f | 16740 +++++++++++++++++++++++++++++++++++++++ 3 files changed, 16742 insertions(+), 1 deletion(-) create mode 100644 src/model/src/isocom.f diff --git a/CMakeLists.txt b/CMakeLists.txt index fc6c8f49..d962be5a 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -84,6 +84,7 @@ target_include_directories(CCTM PRIVATE $ $ $ + $ $ $ $) diff --git a/aqm_files.cmake b/aqm_files.cmake index e5815e09..3821f892 100644 --- a/aqm_files.cmake +++ b/aqm_files.cmake @@ -96,7 +96,6 @@ list(APPEND aqm_CCTM_files ${AERO}/AOD_DEFN.F ${AERO}/coags.f ${AERO}/getpar.f - ${AERO}/isocom.f ${AERO}/isofwd.f ${AERO}/isorev.f ${AERO}/isrpia.inc @@ -235,4 +234,5 @@ list(APPEND aqm_CCTM_files ${localCCTM}/AERO_PHOTDATA.F ${localCCTM}/noop_modules.f ${localCCTM}/CSQY_DATA.F + ${localCCTM}/isocom.f ) diff --git a/src/model/src/isocom.f b/src/model/src/isocom.f new file mode 100644 index 00000000..b7de0320 --- /dev/null +++ b/src/model/src/isocom.f @@ -0,0 +1,16740 @@ + +!------------------------------------------------------------------------! +! The Community Multiscale Air Quality (CMAQ) system software is in ! +! continuous development by various groups and is based on information ! +! from these groups: Federal Government employees, contractors working ! +! within a United States Government contract, and non-Federal sources ! +! including research institutions. These groups give the Government ! +! permission to use, prepare derivative works of, and distribute copies ! +! of their work in the CMAQ system to the public and to permit others ! +! to do so. The United States Environmental Protection Agency ! +! therefore grants similar permission to use the CMAQ system software, ! +! but users are requested to provide copies of derivative works or ! +! products designed to operate in the CMAQ system to the United States ! +! Government without restrictions as to use by others. Software ! +! that is used with the CMAQ system but distributed under the GNU ! +! General Public License or the GNU Lesser General Public License is ! +! subject to their copyright restrictions. ! +!------------------------------------------------------------------------! + + +C ====================================================================== +C +C *** ISORROPIA CODE II +C *** SUBROUTINE ISOROPIA +C *** THIS SUBROUTINE IS THE MASTER ROUTINE FOR THE ISORROPIA +C THERMODYNAMIC EQUILIBRIUM AEROSOL MODEL (VERSION 1.1 and above) +C +C ======================== ARGUMENTS / USAGE =========================== +C +C INPUT: +C 1. [WI] +C DOUBLE PRECISION array of length [8]. +C Concentrations, expressed in moles/m3. Depending on the type of +C problem solved (specified in CNTRL(1)), WI contains either +C GAS+AEROSOL or AEROSOL only concentratios. +C WI(1) - sodium +C WI(2) - sulfate +C WI(3) - ammonium +C WI(4) - nitrate +C WI(5) - chloride +C WI(6) - calcium +C WI(7) - potassium +C WI(8) - magnesium +C +C 2. [RHI] +C DOUBLE PRECISION variable. +C Ambient relative humidity expressed on a (0,1) scale. +C +C 3. [TEMPI] +C DOUBLE PRECISION variable. +C Ambient temperature expressed in Kelvins. +C +C 4. [CNTRL] +C DOUBLE PRECISION array of length [2]. +C Parameters that control the type of problem solved. +C +C CNTRL(1): Defines the type of problem solved. +C 0 - Forward problem is solved. In this case, array WI contains +C GAS and AEROSOL concentrations together. +C 1 - Reverse problem is solved. In this case, array WI contains +C AEROSOL concentrations only. +C +C CNTRL(2): Defines the state of the aerosol +C 0 - The aerosol can have both solid+liquid phases (deliquescent) +C 1 - The aerosol is in only liquid state (metastable aerosol) +C +C OUTPUT: +C 1. [WT] +C DOUBLE PRECISION array of length [8]. +C Total concentrations (GAS+AEROSOL) of species, expressed in moles/m3. +C If the foreward probelm is solved (CNTRL(1)=0), array WT is +C identical to array WI. +C WT(1) - total sodium +C WT(2) - total sulfate +C WT(3) - total ammonium +C WT(4) - total nitrate +C WT(5) - total chloride +C WT(6) - total calcium +C WT(7) - total potassium +C WT(8) - total magnesium +C +C 2. [GAS] +C DOUBLE PRECISION array of length [03]. +C Gaseous species concentrations, expressed in moles/m3. +C GAS(1) - NH3 +C GAS(2) - HNO3 +C GAS(3) - HCl +C +C 3. [AERLIQ] +C DOUBLE PRECISION array of length [15]. +C Liquid aerosol species concentrations, expressed in moles/m3. +C AERLIQ(01) - H+(aq) +C AERLIQ(02) - Na+(aq) +C AERLIQ(03) - NH4+(aq) +C AERLIQ(04) - Cl-(aq) +C AERLIQ(05) - SO4--(aq) +C AERLIQ(06) - HSO4-(aq) +C AERLIQ(07) - NO3-(aq) +C AERLIQ(08) - H2O +C AERLIQ(09) - NH3(aq) (undissociated) +C AERLIQ(10) - HNCl(aq) (undissociated) +C AERLIQ(11) - HNO3(aq) (undissociated) +C AERLIQ(12) - OH-(aq) +C AERLIQ(13) - Ca2+(aq) +C AERLIQ(14) - K+(aq) +C AERLIQ(15) - Mg2+(aq) +C +C 4. [AERSLD] +C DOUBLE PRECISION array of length [19]. +C Solid aerosol species concentrations, expressed in moles/m3. +C AERSLD(01) - NaNO3(s) +C AERSLD(02) - NH4NO3(s) +C AERSLD(03) - NaCl(s) +C AERSLD(04) - NH4Cl(s) +C AERSLD(05) - Na2SO4(s) +C AERSLD(06) - (NH4)2SO4(s) +C AERSLD(07) - NaHSO4(s) +C AERSLD(08) - NH4HSO4(s) +C AERSLD(09) - (NH4)4H(SO4)2(s) +C AERSLD(10) - CaSO4(s) +C AERSLD(11) - Ca(NO3)2(s) +C AERSLD(12) - CaCl2(s) +C AERSLD(13) - K2SO4(s) +C AERSLD(14) - KHSO4(s) +C AERSLD(15) - KNO3(s) +C AERSLD(16) - KCl(s) +C AERSLD(17) - MgSO4(s) +C AERSLD(18) - Mg(NO3)2(s) +C AERSLD(19) - MgCl2(s) +C +C 5. [SCASI] +C CHARACTER*15 variable. +C Returns the subcase which the input corresponds to. +C +C 6. [OTHER] +C DOUBLE PRECISION array of length [9]. +C Returns solution information. +C +C OTHER(1): Shows if aerosol water exists. +C 0 - Aerosol is WET +C 1 - Aerosol is DRY +C +C OTHER(2): Aerosol Sulfate ratio, defined as (in moles/m3) : +C (total ammonia + total Na) / (total sulfate) +C +C OTHER(3): Sulfate ratio based on aerosol properties that defines +C a sulfate poor system: +C (aerosol ammonia + aerosol Na) / (aerosol sulfate) +C +C OTHER(4): Aerosol sodium ratio, defined as (in moles/m3) : +C (total Na) / (total sulfate) +C +C OTHER(5): Ionic strength of the aqueous aerosol (if it exists). +C +C OTHER(6): Total number of calls to the activity coefficient +C calculation subroutine. +C +C OTHER(7): Sulfate ratio with crustal species, defined as (in moles/m3) : +C (total ammonia + total crustal species + total Na) / (total sulfate) +C +C OTHER(8): Crustal species + sodium ratio, defined as (in moles/m3) : +C (total crustal species + total Na) / (total sulfate) +C +C OTHER(9): Crustal species ratio, defined as (in moles/m3) : +C (total crustal species) / (total sulfate) +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE ISOROPIA (WI, RHI, TEMPI, CNTRL, + & WT, GAS, AERLIQ, AERSLD, SCASI, OTHER) + INCLUDE 'isrpia.inc' + PARAMETER (NCTRL=2,NOTHER=9) + CHARACTER SCASI*15 + DIMENSION WI(NCOMP), WT(NCOMP), GAS(NGASAQ), AERSLD(NSLDS), + & AERLIQ(NIONS+NGASAQ+2), CNTRL(NCTRL), OTHER(NOTHER) +C +C *** PROBLEM TYPE (0=FOREWARD, 1=REVERSE) ****************************** +C + IPROB = NINT(CNTRL(1)) +C +C *** AEROSOL STATE (0=SOLID+LIQUID, 1=METASTABLE) ********************** +C + METSTBL = NINT(CNTRL(2)) +C +C *** SOLVE FOREWARD PROBLEM ******************************************** +C +50 IF (IPROB.EQ.0) THEN + IF (WI(1)+WI(2)+WI(3)+WI(4)+WI(5)+WI(6)+WI(7)+WI(8) .LE. TINY) + & THEN !Everything=0 + CALL INIT1 (WI, RHI, TEMPI) + ELSE IF (WI(1)+WI(4)+WI(5)+WI(6)+WI(7)+WI(8) .LE. TINY) THEN !Ca,K,Mg,Na,Cl,NO3=0 + CALL ISRP1F (WI, RHI, TEMPI) + ELSE IF (WI(1)+WI(5)+WI(6)+WI(7)+WI(8) .LE. TINY) THEN !Ca,K,Mg,Na,Cl=0 + CALL ISRP2F (WI, RHI, TEMPI) + ELSE IF (WI(6)+WI(7)+WI(8) .LE. TINY) THEN !Ca,K,Mg=0 + CALL ISRP3F (WI, RHI, TEMPI) + ELSE + CALL ISRP4F (WI, RHI, TEMPI) + ENDIF +C +C *** SOLVE REVERSE PROBLEM ********************************************* +C + ELSE + IF (WI(1)+WI(2)+WI(3)+WI(4)+WI(5)+WI(6)+WI(7)+WI(8) .LE. TINY) + & THEN !Everything=0 + CALL INIT1 (WI, RHI, TEMPI) + ELSE IF (WI(1)+WI(4)+WI(5)+WI(6)+WI(7)+WI(8) .LE. TINY) THEN !Ca,K,Mg,Na,Cl,NO3=0 + CALL ISRP1R (WI, RHI, TEMPI) + ELSE IF (WI(1)+WI(5)+WI(6)+WI(7)+WI(8) .LE. TINY) THEN !Ca,K,Mg,Na,Cl=0 + CALL ISRP2R (WI, RHI, TEMPI) + ELSE IF (WI(6)+WI(7)+WI(8) .LE. TINY) THEN !Ca,K,Mg=0 + CALL ISRP3R (WI, RHI, TEMPI) + ELSE + CALL ISRP4R (WI, RHI, TEMPI) + ENDIF + ENDIF +C +C *** ADJUST MASS BALANCE *********************************************** +C + IF (NADJ.EQ.1) CALL ADJUST (WI) +ccC +ccC *** IF METASTABLE AND NO WATER - RESOLVE AS NORMAL ******************** +ccC +cc IF (WATER.LE.TINY .AND. METSTBL.EQ.1) THEN +cc METSTBL = 0 +cc GOTO 50 +cc ENDIF + +C +C *** SAVE RESULTS TO ARRAYS (units = mole/m3) **************************** +C + GAS(1) = GNH3 ! Gaseous aerosol species + GAS(2) = GHNO3 + GAS(3) = GHCL +C + DO 10 I=1,7 ! Liquid aerosol species + AERLIQ(I) = MOLAL(I) + 10 CONTINUE + DO 20 I=1,NGASAQ + AERLIQ(7+1+I) = GASAQ(I) + 20 CONTINUE + AERLIQ(7+1) = WATER*1.0D3/18.0D0 + AERLIQ(7+NGASAQ+2) = COH +C + DO 250 I=8,10 ! Liquid aerosol species + AERLIQ(I+5) = MOLAL(I) + 250 CONTINUE +C + AERSLD(1) = CNANO3 ! Solid aerosol species + AERSLD(2) = CNH4NO3 + AERSLD(3) = CNACL + AERSLD(4) = CNH4CL + AERSLD(5) = CNA2SO4 + AERSLD(6) = CNH42S4 + AERSLD(7) = CNAHSO4 + AERSLD(8) = CNH4HS4 + AERSLD(9) = CLC + AERSLD(10) = CCASO4 + AERSLD(11) = CCANO32 + AERSLD(12) = CCACL2 + AERSLD(13) = CK2SO4 + AERSLD(14) = CKHSO4 + AERSLD(15) = CKNO3 + AERSLD(16) = CKCL + AERSLD(17) = CMGSO4 + AERSLD(18) = CMGNO32 + AERSLD(19) = CMGCL2 +C + IF(WATER.LE.TINY) THEN ! Dry flag + OTHER(1) = 1.d0 + ELSE + OTHER(1) = 0.d0 + ENDIF +C + OTHER(2) = SULRAT ! Other stuff + OTHER(3) = SULRATW + OTHER(4) = SODRAT + OTHER(5) = IONIC + OTHER(6) = ICLACT + OTHER(7) = SO4RAT + OTHER(8) = CRNARAT + OTHER(9) = CRRAT +C + SCASI = SCASE +C + WT(1) = WI(1) ! Total gas+aerosol phase + WT(2) = WI(2) + WT(3) = WI(3) + WT(4) = WI(4) + WT(5) = WI(5) + WT(6) = WI(6) + WT(7) = WI(7) + WT(8) = WI(8) + + + IF (IPROB.GT.0 .AND. WATER.GT.TINY) THEN + WT(3) = WT(3) + GNH3 + WT(4) = WT(4) + GHNO3 + WT(5) = WT(5) + GHCL + ENDIF +C + RETURN +C +C *** END OF SUBROUTINE ISOROPIA ****************************************** +C + END +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE SETPARM +C *** THIS SUBROUTINE REDEFINES THE SOLUTION PARAMETERS OF ISORROPIA +C +C ======================== ARGUMENTS / USAGE =========================== +C +C *** NOTE: IF NEGATIVE VALUES ARE GIVEN FOR A PARAMETER, IT IS +C IGNORED AND THE CURRENT VALUE IS USED INSTEAD. +C +C INPUT: +C 1. [WFTYPI] +C INTEGER variable. +C Defines the type of weighting algorithm for the solution in Mutual +C Deliquescence Regions (MDR's): +C 0 - MDR's are assumed dry. This is equivalent to the approach +C used by SEQUILIB. +C 1 - The solution is assumed "half" dry and "half" wet throughout +C the MDR. +C 2 - The solution is a relative-humidity weighted mean of the +C dry and wet solutions (as defined in Nenes et al., 1998) +C +C 2. [IACALCI] +C INTEGER variable. +C Method of activity coefficient calculation: +C 0 - Calculate coefficients during runtime +C 1 - Use precalculated tables +C +C 3. [EPSI] +C DOUBLE PRECITION variable. +C Defines the convergence criterion for all iterative processes +C in ISORROPIA, except those for activity coefficient calculations +C (EPSACTI controls that). +C +C 4. [MAXITI] +C INTEGER variable. +C Defines the maximum number of iterations for all iterative +C processes in ISORROPIA, except for activity coefficient calculations +C (NSWEEPI controls that). +C +C 5. [NSWEEPI] +C INTEGER variable. +C Defines the maximum number of iterations for activity coefficient +C calculations. +C +C 6. [EPSACTI] +C DOUBLE PRECISION variable. +C Defines the convergence criterion for activity coefficient +C calculations. +C +C 7. [NDIV] +C INTEGER variable. +C Defines the number of subdivisions needed for the initial root +C tracking for the bisection method. Usually this parameter should +C not be altered, but is included for completeness. +C +C 8. [NADJ] +C INTEGER variable. +C Forces the solution obtained to satisfy total mass balance +C to machine precision +C 0 - No adjustment done (default) +C 1 - Do adjustment +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE SETPARM (WFTYPI, IACALCI, EPSI, MAXITI, NSWEEPI, + & EPSACTI, NDIVI, NADJI) + INCLUDE 'isrpia.inc' + INTEGER WFTYPI +C +C *** SETUP SOLUTION PARAMETERS ***************************************** +C + IF (WFTYPI .GE. 0) WFTYP = WFTYPI + IF (IACALCI.GE. 0) IACALC = IACALCI + IF (EPSI .GE.ZERO) EPS = EPSI + IF (MAXITI .GT. 0) MAXIT = MAXITI + IF (NSWEEPI.GT. 0) NSWEEP = NSWEEPI + IF (EPSACTI.GE.ZERO) EPSACT = EPSACTI + IF (NDIVI .GT. 0) NDIV = NDIVI + IF (NADJI .GE. 0) NADJ = NADJI +C +C *** END OF SUBROUTINE SETPARM ***************************************** +C + RETURN + END + +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE GETPARM +C *** THIS SUBROUTINE OBTAINS THE CURRENT VAULES OF THE SOLUTION +C PARAMETERS OF ISORROPIA +C +C ======================== ARGUMENTS / USAGE =========================== +C +C *** THE PARAMETERS ARE THOSE OF SUBROUTINE SETPARM +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE GETPARM (WFTYPI, IACALCI, EPSI, MAXITI, NSWEEPI, + & EPSACTI, NDIVI, NADJI) + INCLUDE 'isrpia.inc' + INTEGER WFTYPI +C +C *** GET SOLUTION PARAMETERS ******************************************* +C + WFTYPI = WFTYP + IACALCI = IACALC + EPSI = EPS + MAXITI = MAXIT + NSWEEPI = NSWEEP + EPSACTI = EPSACT + NDIVI = NDIV + NADJI = NADJ +C +C *** END OF SUBROUTINE GETPARM ***************************************** +C + RETURN + END + +C======================================================================= +C +C *** ISORROPIA CODE +C *** BLOCK DATA BLKISO +C *** THIS SUBROUTINE PROVIDES INITIAL (DEFAULT) VALUES TO PROGRAM +C PARAMETERS VIA DATA STATEMENTS +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C *** ZSR RELATIONSHIP PARAMETERS MODIFIED BY DOUGLAS WALDRON +C *** OCTOBER 2003 +C *** BASED ON AIM MODEL III (http://mae.ucdavis.edu/wexler/aim) +C +C======================================================================= +C + BLOCK DATA BLKISO + INCLUDE 'isrpia.inc' +C +C *** DEFAULT VALUES ************************************************* +C + DATA TEMP/298.0/, R/82.0567D-6/, RH/0.9D0/, EPS/1D-6/, MAXIT/100/, + & TINY/1D-20/, GREAT/1D10/, ZERO/0.0D0/, ONE/1.0D0/,NSWEEP/4/, + & TINY2/1D-11/,NDIV/5/ +C + DATA MOLAL/NIONS*0.0D0/, MOLALR/NPAIR*0.0D0/, GAMA/NPAIR*0.1D0/, + & GAMOU/NPAIR*1D10/, GAMIN/NPAIR*1D10/, CALAIN/.TRUE./, + & CALAOU/.TRUE./, EPSACT/5D-2/, ICLACT/0/, + & IACALC/1/, NADJ/1/, WFTYP/2/ +C + DATA ERRSTK/NERRMX*0/, ERRMSG/NERRMX*' '/, NOFER/0/, + & STKOFL/.FALSE./ +C + DATA IPROB/0/, METSTBL/0/ +C + DATA VERSION /'2.1 (07/19/09)'/ +C +C *** OTHER PARAMETERS *********************************************** +C + DATA SMW/58.5,142.,85.0,132.,80.0,53.5,98.0,98.0,115.,63.0, + & 36.5,120.,247.,136.1,164.,111.,174.2,136.1,101.1,74.5, + & 120.3,148.3,95.2/ + & IMW/ 1.0,23.0,18.0,35.5,96.0,97.0,62.0,40.1,39.1,24.3/ + & WMW/23.0,98.0,17.0,63.0,36.5,40.1,39.1,24.3/ +C + DATA ZZ /1,2,1,2,1,1,2,1,1,1,1,1,2,4,2,2,2,1,1,1,4,2,2/ + & Z /1,1,1,1,2,1,1,2,1,2/ +C +C *** ZSR RELATIONSHIP PARAMETERS ************************************** +C +C awas= ammonium sulfate +C + DATA AWAS/10*187.72, + & 158.13,134.41,115.37,100.10, 87.86, 78.00, 70.00, 63.45, 58.02, + & 53.46, + & 49.59, 46.26, 43.37, 40.84, 38.59, 36.59, 34.79, 33.16, 31.67, + & 30.31, + & 29.07, 27.91, 26.84, 25.84, 24.91, 24.03, 23.21, 22.44, 21.70, + & 21.01, + & 20.34, 19.71, 19.11, 18.54, 17.99, 17.46, 16.95, 16.46, 15.99, + & 15.54, + & 15.10, 14.67, 14.26, 13.86, 13.47, 13.09, 12.72, 12.36, 12.01, + & 11.67, + & 11.33, 11.00, 10.68, 10.37, 10.06, 9.75, 9.45, 9.15, 8.86, + & 8.57, + & 8.29, 8.01, 7.73, 7.45, 7.18, 6.91, 6.64, 6.37, 6.10, + & 5.83, + & 5.56, 5.29, 5.02, 4.74, 4.47, 4.19, 3.91, 3.63, 3.34, + & 3.05, + & 2.75, 2.45, 2.14, 1.83, 1.51, 1.19, 0.87, 0.56, 0.26, + & 0.1/ +C +C awsn= sodium nitrate +C + DATA AWSN/10*394.54, + & 338.91,293.01,254.73,222.61,195.56,172.76,153.53,137.32,123.65, + & 112.08, + & 102.26, 93.88, 86.68, 80.45, 75.02, 70.24, 66.02, 62.26, 58.89, + & 55.85, + & 53.09, 50.57, 48.26, 46.14, 44.17, 42.35, 40.65, 39.06, 37.57, + & 36.17, + & 34.85, 33.60, 32.42, 31.29, 30.22, 29.20, 28.22, 27.28, 26.39, + & 25.52, + & 24.69, 23.89, 23.12, 22.37, 21.65, 20.94, 20.26, 19.60, 18.96, + & 18.33, + & 17.72, 17.12, 16.53, 15.96, 15.40, 14.85, 14.31, 13.78, 13.26, + & 12.75, + & 12.25, 11.75, 11.26, 10.77, 10.29, 9.82, 9.35, 8.88, 8.42, + & 7.97, + & 7.52, 7.07, 6.62, 6.18, 5.75, 5.32, 4.89, 4.47, 4.05, + & 3.64, + & 3.24, 2.84, 2.45, 2.07, 1.70, 1.34, 0.99, 0.65, 0.31, + & 0.1/ +C +C awsc= sodium chloride +C + DATA AWSC/10*28.16, + & 27.17, 26.27, 25.45, 24.69, 23.98, 23.33, 22.72, 22.14, 21.59, + & 21.08, + & 20.58, 20.12, 19.67, 19.24, 18.82, 18.43, 18.04, 17.67, 17.32, + & 16.97, + & 16.63, 16.31, 15.99, 15.68, 15.38, 15.08, 14.79, 14.51, 14.24, + & 13.97, + & 13.70, 13.44, 13.18, 12.93, 12.68, 12.44, 12.20, 11.96, 11.73, + & 11.50, + & 11.27, 11.05, 10.82, 10.60, 10.38, 10.16, 9.95, 9.74, 9.52, + & 9.31, + & 9.10, 8.89, 8.69, 8.48, 8.27, 8.07, 7.86, 7.65, 7.45, + & 7.24, + & 7.04, 6.83, 6.62, 6.42, 6.21, 6.00, 5.79, 5.58, 5.36, + & 5.15, + & 4.93, 4.71, 4.48, 4.26, 4.03, 3.80, 3.56, 3.32, 3.07, + & 2.82, + & 2.57, 2.30, 2.04, 1.76, 1.48, 1.20, 0.91, 0.61, 0.30, + & 0.1/ +C +C awac= ammonium chloride +C + DATA AWAC/10*1209.00, + & 1067.60,949.27,848.62,761.82,686.04,619.16,559.55,505.92,457.25, + & 412.69, + & 371.55,333.21,297.13,262.81,229.78,197.59,165.98,135.49,108.57, + & 88.29, + & 74.40, 64.75, 57.69, 52.25, 47.90, 44.30, 41.27, 38.65, 36.36, + & 34.34, + & 32.52, 30.88, 29.39, 28.02, 26.76, 25.60, 24.51, 23.50, 22.55, + & 21.65, + & 20.80, 20.00, 19.24, 18.52, 17.83, 17.17, 16.54, 15.93, 15.35, + & 14.79, + & 14.25, 13.73, 13.22, 12.73, 12.26, 11.80, 11.35, 10.92, 10.49, + & 10.08, + & 9.67, 9.28, 8.89, 8.51, 8.14, 7.77, 7.42, 7.06, 6.72, + & 6.37, + & 6.03, 5.70, 5.37, 5.05, 4.72, 4.40, 4.08, 3.77, 3.45, + & 3.14, + & 2.82, 2.51, 2.20, 1.89, 1.57, 1.26, 0.94, 0.62, 0.31, + & 0.1/ +C +C awss= sodium sulfate +C + DATA AWSS/10*24.10, + & 23.17, 22.34, 21.58, 20.90, 20.27, 19.69, 19.15, 18.64, 18.17, + & 17.72, + & 17.30, 16.90, 16.52, 16.16, 15.81, 15.48, 15.16, 14.85, 14.55, + & 14.27, + & 13.99, 13.73, 13.47, 13.21, 12.97, 12.73, 12.50, 12.27, 12.05, + & 11.84, + & 11.62, 11.42, 11.21, 11.01, 10.82, 10.63, 10.44, 10.25, 10.07, + & 9.89, + & 9.71, 9.53, 9.36, 9.19, 9.02, 8.85, 8.68, 8.51, 8.35, + & 8.19, + & 8.02, 7.86, 7.70, 7.54, 7.38, 7.22, 7.06, 6.90, 6.74, + & 6.58, + & 6.42, 6.26, 6.10, 5.94, 5.78, 5.61, 5.45, 5.28, 5.11, + & 4.93, + & 4.76, 4.58, 4.39, 4.20, 4.01, 3.81, 3.60, 3.39, 3.16, + & 2.93, + & 2.68, 2.41, 2.13, 1.83, 1.52, 1.19, 0.86, 0.54, 0.25, + & 0.1/ +C +C awab= ammonium bisulfate +C + DATA AWAB/10*312.84, + & 271.43,237.19,208.52,184.28,163.64,145.97,130.79,117.72,106.42, + & 96.64, + & 88.16, 80.77, 74.33, 68.67, 63.70, 59.30, 55.39, 51.89, 48.76, + & 45.93, + & 43.38, 41.05, 38.92, 36.97, 35.18, 33.52, 31.98, 30.55, 29.22, + & 27.98, + & 26.81, 25.71, 24.67, 23.70, 22.77, 21.90, 21.06, 20.27, 19.52, + & 18.80, + & 18.11, 17.45, 16.82, 16.21, 15.63, 15.07, 14.53, 14.01, 13.51, + & 13.02, + & 12.56, 12.10, 11.66, 11.24, 10.82, 10.42, 10.04, 9.66, 9.29, + & 8.93, + & 8.58, 8.24, 7.91, 7.58, 7.26, 6.95, 6.65, 6.35, 6.05, + & 5.76, + & 5.48, 5.20, 4.92, 4.64, 4.37, 4.09, 3.82, 3.54, 3.27, + & 2.99, + & 2.70, 2.42, 2.12, 1.83, 1.52, 1.22, 0.90, 0.59, 0.28, + & 0.1/ +C +C awsa= sulfuric acid +C + DATA AWSA/34.00, 33.56, 29.22, 26.55, 24.61, 23.11, 21.89, 20.87, + & 19.99, 18.45, + & 17.83, 17.26, 16.73, 16.25, 15.80, 15.38, 14.98, 14.61, 14.26, + & 13.93, + & 13.61, 13.30, 13.01, 12.73, 12.47, 12.21, 11.96, 11.72, 11.49, + & 11.26, + & 11.04, 10.83, 10.62, 10.42, 10.23, 10.03, 9.85, 9.67, 9.49, + & 9.31, + & 9.14, 8.97, 8.81, 8.65, 8.49, 8.33, 8.18, 8.02, 7.87, + & 7.73, + & 7.58, 7.44, 7.29, 7.15, 7.01, 6.88, 6.74, 6.61, 6.47, + & 6.34, + & 6.21, 6.07, 5.94, 5.81, 5.68, 5.55, 5.43, 5.30, 5.17, + & 5.04, + & 4.91, 4.78, 4.65, 4.52, 4.39, 4.26, 4.13, 4.00, 3.86, + & 3.73, + & 3.59, 3.45, 3.31, 3.17, 3.02, 2.87, 2.71, 2.56, 2.39, + & 2.22, + & 2.05, 1.87, 1.68, 1.48, 1.27, 1.04, 0.80, 0.55, 0.28, + & 0.1/ +C +C awlc= (NH4)3H(SO4)2 +C + DATA AWLC/10*125.37, + & 110.10, 97.50, 86.98, 78.08, 70.49, 63.97, 58.33, 53.43, 49.14, + & 45.36, + & 42.03, 39.07, 36.44, 34.08, 31.97, 30.06, 28.33, 26.76, 25.32, + & 24.01, + & 22.81, 21.70, 20.67, 19.71, 18.83, 18.00, 17.23, 16.50, 15.82, + & 15.18, + & 14.58, 14.01, 13.46, 12.95, 12.46, 11.99, 11.55, 11.13, 10.72, + & 10.33, + & 9.96, 9.60, 9.26, 8.93, 8.61, 8.30, 8.00, 7.72, 7.44, + & 7.17, + & 6.91, 6.66, 6.42, 6.19, 5.96, 5.74, 5.52, 5.31, 5.11, + & 4.91, + & 4.71, 4.53, 4.34, 4.16, 3.99, 3.81, 3.64, 3.48, 3.31, + & 3.15, + & 2.99, 2.84, 2.68, 2.53, 2.37, 2.22, 2.06, 1.91, 1.75, + & 1.60, + & 1.44, 1.28, 1.12, 0.95, 0.79, 0.62, 0.45, 0.29, 0.14, + & 0.1/ +C +C awan= ammonium nitrate +C + DATA AWAN/10*960.19, + & 853.15,763.85,688.20,623.27,566.92,517.54,473.91,435.06,400.26, + & 368.89, + & 340.48,314.63,291.01,269.36,249.46,231.11,214.17,198.50,184.00, + & 170.58, + & 158.15,146.66,136.04,126.25,117.24,108.97,101.39, 94.45, 88.11, + & 82.33, + & 77.06, 72.25, 67.85, 63.84, 60.16, 56.78, 53.68, 50.81, 48.17, + & 45.71, + & 43.43, 41.31, 39.32, 37.46, 35.71, 34.06, 32.50, 31.03, 29.63, + & 28.30, + & 27.03, 25.82, 24.67, 23.56, 22.49, 21.47, 20.48, 19.53, 18.61, + & 17.72, + & 16.86, 16.02, 15.20, 14.41, 13.64, 12.89, 12.15, 11.43, 10.73, + & 10.05, + & 9.38, 8.73, 8.09, 7.47, 6.86, 6.27, 5.70, 5.15, 4.61, + & 4.09, + & 3.60, 3.12, 2.66, 2.23, 1.81, 1.41, 1.03, 0.67, 0.32, + & 0.1/ +C +C awsb= sodium bisulfate +C + DATA AWSB/10*55.99, + & 53.79, 51.81, 49.99, 48.31, 46.75, 45.28, 43.91, 42.62, 41.39, + & 40.22, + & 39.10, 38.02, 36.99, 36.00, 35.04, 34.11, 33.21, 32.34, 31.49, + & 30.65, + & 29.84, 29.04, 28.27, 27.50, 26.75, 26.01, 25.29, 24.57, 23.87, + & 23.17, + & 22.49, 21.81, 21.15, 20.49, 19.84, 19.21, 18.58, 17.97, 17.37, + & 16.77, + & 16.19, 15.63, 15.08, 14.54, 14.01, 13.51, 13.01, 12.53, 12.07, + & 11.62, + & 11.19, 10.77, 10.36, 9.97, 9.59, 9.23, 8.87, 8.53, 8.20, + & 7.88, + & 7.57, 7.27, 6.97, 6.69, 6.41, 6.14, 5.88, 5.62, 5.36, + & 5.11, + & 4.87, 4.63, 4.39, 4.15, 3.92, 3.68, 3.45, 3.21, 2.98, + & 2.74, + & 2.49, 2.24, 1.98, 1.72, 1.44, 1.16, 0.87, 0.57, 0.28, + & 0.1/ +C +C awpc= potassium chloride +C + DATA AWPC/172.62, 165.75, 159.10, 152.67, 146.46, 140.45, 134.64, + & 129.03, 123.61, 118.38, 113.34, 108.48, 103.79, 99.27, + & 94.93, 90.74, 86.71, 82.84, 79.11, 75.53, 72.09, 68.79, + & 65.63, 62.59, 59.68, 56.90, 54.23, 51.68, 49.24, 46.91, + & 44.68, 42.56, 40.53, 38.60, 36.76, 35.00, 33.33, 31.75, + & 30.24, 28.81, 27.45, 26.16, 24.94, 23.78, 22.68, 21.64, + & 20.66, 19.74, 18.86, 18.03, 17.25, 16.51, 15.82, 15.16, + & 14.54, 13.96, 13.41, 12.89, 12.40, 11.94, 11.50, 11.08, + & 10.69, 10.32, 9.96, 9.62, 9.30, 8.99, 8.69, 8.40, 8.12, + & 7.85, 7.59, 7.33, 7.08, 6.83, 6.58, 6.33, 6.08, 5.84, + & 5.59, 5.34, 5.09, 4.83, 4.57, 4.31, 4.04, 3.76, 3.48, + & 3.19, 2.90, 2.60, 2.29, 1.98, 1.66, 1.33, 0.99, 0.65, + & 0.30, 0.1/ +C +C awps= potassium sulfate +C + DATA AWPS/1014.82, 969.72, 926.16, 884.11, 843.54, 804.41, 766.68, + & 730.32, 695.30, 661.58, 629.14, 597.93, 567.92, 539.09, + & 511.41, 484.83, 459.34, 434.89, 411.47, 389.04, 367.58, + & 347.05, 327.43, 308.69, 290.80, 273.73, 257.47, 241.98, + & 227.24, 213.22, 199.90, 187.26, 175.27, 163.91, 153.15, + & 142.97, 133.36, 124.28, 115.73, 107.66, 100.08, 92.95, + & 86.26, 79.99, 74.12, 68.63, 63.50, 58.73, 54.27, 50.14, + & 46.30, 42.74, 39.44, 36.40, 33.59, 31.00, 28.63, 26.45, + & 24.45, 22.62, 20.95, 19.43, 18.05, 16.79, 15.64, 14.61, + & 13.66, 12.81, 12.03, 11.33, 10.68, 10.09, 9.55, 9.06, + & 8.60, 8.17, 7.76, 7.38, 7.02, 6.66, 6.32, 5.98, 5.65, + & 5.31, 4.98, 4.64, 4.31, 3.96, 3.62, 3.27, 2.92, 2.57, + & 2.22, 1.87, 1.53, 1.20, 0.87, 0.57, 0.28, 0.1/ +C +C awpn= potassium nitrate +C + DATA AWPN/44*1000.00, 953.05, 881.09, 813.39, + & 749.78, 690.09, 634.14, 581.77, 532.83, 487.16, 444.61, + & 405.02, 368.26, 334.18, 302.64, 273.51, 246.67, 221.97, + & 199.31, 178.56, 159.60, 142.33, 126.63, 112.40, 99.54, + & 87.96, 77.55, 68.24, 59.92, 52.53, 45.98, 40.2, 35.11, + & 30.65, 26.75, 23.35, 20.40, 17.85, 15.63, 13.72, 12.06, + & 10.61, 9.35, 8.24, 7.25, 6.37, 5.56, 4.82, 4.12, 3.47, + & 2.86, 2.28, 1.74, 1.24, 0.79, 0.40, 0.1/ +C +C awpb= potassium bisulfate +C + DATA AWPB/10*55.99, + & 53.79, 51.81, 49.99, 48.31, 46.75, 45.28, 43.91, 42.62, 41.39, + & 40.22, + & 39.10, 38.02, 36.99, 36.00, 35.04, 34.11, 33.21, 32.34, 31.49, + & 30.65, + & 29.84, 29.04, 28.27, 27.50, 26.75, 26.01, 25.29, 24.57, 23.87, + & 23.17, + & 22.49, 21.81, 21.15, 20.49, 19.84, 19.21, 18.58, 17.97, 17.37, + & 16.77, + & 16.19, 15.63, 15.08, 14.54, 14.01, 13.51, 13.01, 12.53, 12.07, + & 11.62, + & 11.19, 10.77, 10.36, 9.97, 9.59, 9.23, 8.87, 8.53, 8.20, + & 7.88, + & 7.57, 7.27, 6.97, 6.69, 6.41, 6.14, 5.88, 5.62, 5.36, + & 5.11, + & 4.87, 4.63, 4.39, 4.15, 3.92, 3.68, 3.45, 3.21, 2.98, + & 2.74, + & 2.49, 2.24, 1.98, 1.72, 1.44, 1.16, 0.87, 0.57, 0.28, + & 0.1/ +C +C awcc= calcium chloride +C + DATA AWCC/19.9, 19.0, 18.15, 17.35, 16.6, 15.89, 15.22, 14.58, + & 13.99, 13.43, 12.90, 12.41, 11.94, 11.50, 11.09, 10.7, + & 10.34, 9.99, 9.67, 9.37, 9.09, 8.83, 8.57, 8.34, 8.12, + & 7.91, 7.71, 7.53, 7.35, 7.19, 7.03, 6.88, 6.74, 6.6, + & 6.47, 6.35, 6.23, 6.12, 6.01, 5.90, 5.80, 5.70, 5.61, + & 5.51, 5.42, 5.33, 5.24, 5.16, 5.07, 4.99, 4.91, 4.82, + & 4.74, 4.66, 4.58, 4.50, 4.42, 4.34, 4.26, 4.19, 4.11, + & 4.03, 3.95, 3.87, 3.79, 3.72, 3.64, 3.56, 3.48, 3.41, + & 3.33, 3.25, 3.17, 3.09, 3.01, 2.93, 2.85, 2.76, 2.68, + & 2.59, 2.50, 2.41, 2.32, 2.23, 2.13, 2.03, 1.93, 1.82, + & 1.71, 1.59, 1.47, 1.35, 1.22, 1.07, 0.93, 0.77, 0.61, + & 0.44, 0.25, 0.1/ +C +C awcn= calcium nitrate +C + DATA AWCN/32.89, 31.46, 30.12, 28.84, 27.64, 26.51, 25.44, 24.44, + & 23.49, 22.59, 21.75, 20.96, 20.22, 19.51, 18.85, 18.23, + & 17.64, 17.09, 16.56, 16.07, 15.61, 15.17, 14.75, 14.36, + & 13.99, 13.63, 13.3, 12.98, 12.68, 12.39, 12.11, 11.84, + & 11.59, 11.35, 11.11, 10.88, 10.66, 10.45, 10.24, 10.04, + & 9.84, 9.65, 9.46, 9.28, 9.1, 8.92, 8.74, 8.57, 8.4, + & 8.23, 8.06, 7.9, 7.73, 7.57, 7.41, 7.25, 7.1,6.94, 6.79, + & 6.63, 6.48, 6.33, 6.18, 6.03, 5.89, 5.74, 5.60, 5.46, + & 5.32, 5.17, 5.04, 4.9, 4.76, 4.62, 4.49, 4.35, 4.22, + & 4.08, 3.94, 3.80, 3.66, 3.52, 3.38, 3.23, 3.08, 2.93, + & 2.77, 2.60, 2.43, 2.25, 2.07, 1.87, 1.67, 1.45, 1.22, + & 0.97, 0.72, 0.44, 0.14, 0.1/ +C +C awmc= magnesium chloride +C + DATA AWMC/11.24, 10.99, 10.74, 10.5, 10.26, 10.03, 9.81, 9.59, + & 9.38, 9.18, 8.98, 8.79, 8.60, 8.42, 8.25, 8.07, 7.91, + & 7.75, 7.59, 7.44, 7.29, 7.15, 7.01, 6.88, 6.75, 6.62, + & 6.5, 6.38, 6.27, 6.16, 6.05, 5.94, 5.85, 5.75, 5.65, + & 5.56, 5.47, 5.38, 5.30, 5.22, 5.14, 5.06, 4.98, 4.91, + & 4.84, 4.77, 4.7, 4.63, 4.57, 4.5, 4.44, 4.37, 4.31, + & 4.25, 4.19, 4.13, 4.07, 4.01, 3.95, 3.89, 3.83, 3.77, + & 3.71, 3.65, 3.58, 3.52, 3.46, 3.39, 3.33, 3.26, 3.19, + & 3.12, 3.05, 2.98, 2.9, 2.82, 2.75, 2.67, 2.58, 2.49, + & 2.41, 2.32, 2.22, 2.13, 2.03, 1.92, 1.82, 1.71, 1.60, + & 1.48, 1.36, 1.24, 1.11, 0.98, 0.84, 0.70, 0.56, 0.41, + & 0.25, 0.1/ +C +C awmn= magnesium nitrate +C + DATA AWMN/12.00, 11.84, 11.68, 11.52, 11.36, 11.2, 11.04, 10.88, + & 10.72, 10.56, 10.40, 10.25, 10.09, 9.93, 9.78, 9.63, + & 9.47, 9.32, 9.17, 9.02, 8.87, 8.72, 8.58, 8.43, 8.29, + & 8.15, 8.01, 7.87, 7.73, 7.59, 7.46, 7.33, 7.2, 7.07, + & 6.94, 6.82, 6.69, 6.57, 6.45, 6.33, 6.21, 6.01, 5.98, + & 5.87, 5.76, 5.65, 5.55, 5.44, 5.34, 5.24, 5.14, 5.04, + & 4.94, 4.84, 4.75, 4.66, 4.56, 4.47, 4.38, 4.29, 4.21, + & 4.12, 4.03, 3.95, 3.86, 3.78, 3.69, 3.61, 3.53, 3.45, + & 3.36, 3.28, 3.19, 3.11, 3.03, 2.94, 2.85, 2.76, 2.67, + & 2.58, 2.49, 2.39, 2.3, 2.2, 2.1, 1.99, 1.88, 1.77, 1.66, + & 1.54, 1.42, 1.29, 1.16, 1.02, 0.88, 0.73, 0.58, 0.42, + & 0.25, 0.1/ +C +C awmn= magnesium sulfate +C + DATA AWMS/0.93, 2.5, 3.94, 5.25, 6.45, 7.54, 8.52, 9.40, 10.19, + & 10.89, 11.50, 12.04, 12.51, 12.90, 13.23, 13.50, 13.72, + & 13.88, 13.99, 14.07, 14.1, 14.09, 14.05, 13.98, 13.88, + & 13.75, 13.6, 13.43, 13.25, 13.05, 12.83, 12.61, 12.37, + & 12.13, 11.88, 11.63, 11.37, 11.12, 10.86, 10.60, 10.35, + & 10.09, 9.85, 9.6, 9.36, 9.13, 8.9, 8.68, 8.47, 8.26, + & 8.07, 7.87, 7.69, 7.52, 7.35, 7.19, 7.03, 6.89, 6.75, + & 6.62, 6.49, 6.37, 6.26, 6.15, 6.04, 5.94, 5.84, 5.75, + & 5.65, 5.56, 5.47, 5.38, 5.29, 5.20, 5.11, 5.01, 4.92, + & 4.82, 4.71, 4.60, 4.49, 4.36, 4.24, 4.10, 3.96, 3.81, + & 3.65, 3.48, 3.30, 3.11, 2.92, 2.71, 2.49, 2.26, 2.02, + & 1.76, 1.50, 1.22, 0.94, 0.64/ +C +C *** ZSR RELATIONSHIP PARAMETERS ************************************** +C +C awas= ammonium sulfate +C +C DATA AWAS/33*100.,30,30,30,29.54,28.25,27.06,25.94, +C & 24.89,23.90,22.97,22.10,21.27,20.48,19.73,19.02,18.34,17.69, +C & 17.07,16.48,15.91,15.37,14.85,14.34,13.86,13.39,12.94,12.50, +C & 12.08,11.67,11.27,10.88,10.51,10.14, 9.79, 9.44, 9.10, 8.78, +C & 8.45, 8.14, 7.83, 7.53, 7.23, 6.94, 6.65, 6.36, 6.08, 5.81, +C & 5.53, 5.26, 4.99, 4.72, 4.46, 4.19, 3.92, 3.65, 3.38, 3.11, +C & 2.83, 2.54, 2.25, 1.95, 1.63, 1.31, 0.97, 0.63, 0.30, 0.001/ +C +C awsn= sodium nitrate +C +C DATA AWSN/ 9*1.e5,685.59, +C & 451.00,336.46,268.48,223.41,191.28, +C & 167.20,148.46,133.44,121.12,110.83, +C & 102.09,94.57,88.03,82.29,77.20,72.65,68.56,64.87,61.51,58.44, +C & 55.62,53.03,50.63,48.40,46.32,44.39,42.57,40.87,39.27,37.76, +C & 36.33,34.98,33.70,32.48,31.32,30.21,29.16,28.14,27.18,26.25, +C & 25.35,24.50,23.67,22.87,22.11,21.36,20.65,19.95,19.28,18.62, +C & 17.99,17.37,16.77,16.18,15.61,15.05,14.51,13.98,13.45,12.94, +C & 12.44,11.94,11.46,10.98,10.51,10.04, 9.58, 9.12, 8.67, 8.22, +C & 7.77, 7.32, 6.88, 6.43, 5.98, 5.53, 5.07, 4.61, 4.15, 3.69, +C & 3.22, 2.76, 2.31, 1.87, 1.47, 1.10, 0.77, 0.48, 0.23, 0.001/ +C +C awsc= sodium chloride +C +C DATA AWSC/ +C & 100., 100., 100., 100., 100., 100., 100., 100., 100., 100., +C & 100., 100., 100., 100., 100., 100., 100., 100., 100.,16.34, +C & 16.28,16.22,16.15,16.09,16.02,15.95,15.88,15.80,15.72,15.64, +C & 15.55,15.45,15.36,15.25,15.14,15.02,14.89,14.75,14.60,14.43, +C & 14.25,14.04,13.81,13.55,13.25,12.92,12.56,12.19,11.82,11.47, +C & 11.13,10.82,10.53,10.26,10.00, 9.76, 9.53, 9.30, 9.09, 8.88, +C & 8.67, 8.48, 8.28, 8.09, 7.90, 7.72, 7.54, 7.36, 7.17, 6.99, +C & 6.81, 6.63, 6.45, 6.27, 6.09, 5.91, 5.72, 5.53, 5.34, 5.14, +C & 4.94, 4.74, 4.53, 4.31, 4.09, 3.86, 3.62, 3.37, 3.12, 2.85, +C & 2.58, 2.30, 2.01, 1.72, 1.44, 1.16, 0.89, 0.64, 0.40, 0.18/ +C +C awac= ammonium chloride +C +C DATA AWAC/ +C & 100., 100., 100., 100., 100., 100., 100., 100., 100., 100., +C & 100., 100., 100., 100., 100., 100., 100., 100., 100.,31.45, +C & 31.30,31.14,30.98,30.82,30.65,30.48,30.30,30.11,29.92,29.71, +C & 29.50,29.29,29.06,28.82,28.57,28.30,28.03,27.78,27.78,27.77, +C & 27.77,27.43,27.07,26.67,26.21,25.73,25.18,24.56,23.84,23.01, +C & 22.05,20.97,19.85,18.77,17.78,16.89,16.10,15.39,14.74,14.14, +C & 13.59,13.06,12.56,12.09,11.65,11.22,10.81,10.42,10.03, 9.66, +C & 9.30, 8.94, 8.59, 8.25, 7.92, 7.59, 7.27, 6.95, 6.63, 6.32, +C & 6.01, 5.70, 5.39, 5.08, 4.78, 4.47, 4.17, 3.86, 3.56, 3.25, +C & 2.94, 2.62, 2.30, 1.98, 1.65, 1.32, 0.97, 0.62, 0.26, 0.13/ +C +C awss= sodium sulfate +C +C DATA AWSS/34*1.e5,23*14.30,14.21,12.53,11.47, +C & 10.66,10.01, 9.46, 8.99, 8.57, 8.19, 7.85, 7.54, 7.25, 6.98, +C & 6.74, 6.50, 6.29, 6.08, 5.88, 5.70, 5.52, 5.36, 5.20, 5.04, +C & 4.90, 4.75, 4.54, 4.34, 4.14, 3.93, 3.71, 3.49, 3.26, 3.02, +C & 2.76, 2.49, 2.20, 1.89, 1.55, 1.18, 0.82, 0.49, 0.22, 0.001/ +C +C awab= ammonium bisulfate +C +C DATA AWAB/356.45,296.51,253.21,220.47,194.85, +C & 174.24,157.31,143.16,131.15,120.82, +C & 111.86,103.99,97.04,90.86,85.31,80.31,75.78,71.66,67.90,64.44, +C & 61.25,58.31,55.58,53.04,50.68,48.47,46.40,44.46,42.63,40.91, +C & 39.29,37.75,36.30,34.92,33.61,32.36,31.18,30.04,28.96,27.93, +C & 26.94,25.99,25.08,24.21,23.37,22.57,21.79,21.05,20.32,19.63, +C & 18.96,18.31,17.68,17.07,16.49,15.92,15.36,14.83,14.31,13.80, +C & 13.31,12.83,12.36,11.91,11.46,11.03,10.61,10.20, 9.80, 9.41, +C & 9.02, 8.64, 8.28, 7.91, 7.56, 7.21, 6.87, 6.54, 6.21, 5.88, +C & 5.56, 5.25, 4.94, 4.63, 4.33, 4.03, 3.73, 3.44, 3.14, 2.85, +C & 2.57, 2.28, 1.99, 1.71, 1.42, 1.14, 0.86, 0.57, 0.29, 0.001/ +C +C awsa= sulfuric acid +C +C DATA AWSA/ +C & 34.0,33.56,29.22,26.55,24.61,23.11,21.89,20.87,19.99, +C & 19.21,18.51,17.87,17.29,16.76,16.26,15.8,15.37,14.95,14.56, +C & 14.20,13.85,13.53,13.22,12.93,12.66,12.40,12.14,11.90,11.67, +C & 11.44,11.22,11.01,10.8,10.60,10.4,10.2,10.01,9.83,9.65,9.47, +C & 9.3,9.13,8.96,8.81,8.64,8.48,8.33,8.17,8.02,7.87,7.72,7.58, +C & 7.44,7.30,7.16,7.02,6.88,6.75,6.61,6.48,6.35,6.21,6.08,5.95, +C & 5.82,5.69,5.56,5.44,5.31,5.18,5.05,4.92,4.79,4.66,4.53,4.40, +C & 4.27,4.14,4.,3.87,3.73,3.6,3.46,3.31,3.17,3.02,2.87,2.72, +C & 2.56,2.4,2.23,2.05,1.87,1.68,1.48,1.27,1.05,0.807,0.552,0.281/ +C +C awlc= (NH4)3H(SO4)2 +C +C DATA AWLC/34*1.e5,17.0,16.5,15.94,15.31,14.71,14.14, +C & 13.60,13.08,12.59,12.12,11.68,11.25,10.84,10.44,10.07, 9.71, +C & 9.36, 9.02, 8.70, 8.39, 8.09, 7.80, 7.52, 7.25, 6.99, 6.73, +C & 6.49, 6.25, 6.02, 5.79, 5.57, 5.36, 5.15, 4.95, 4.76, 4.56, +C & 4.38, 4.20, 4.02, 3.84, 3.67, 3.51, 3.34, 3.18, 3.02, 2.87, +C & 2.72, 2.57, 2.42, 2.28, 2.13, 1.99, 1.85, 1.71, 1.57, 1.43, +C & 1.30, 1.16, 1.02, 0.89, 0.75, 0.61, 0.46, 0.32, 0.16, 0.001/ +C +C awan= ammonium nitrate +C +C DATA AWAN/31*1.e5, +C & 97.17,92.28,87.66,83.15,78.87,74.84,70.98,67.46,64.11, +C & 60.98,58.07,55.37,52.85,50.43,48.24,46.19,44.26,42.40,40.70, +C & 39.10,37.54,36.10,34.69,33.35,32.11,30.89,29.71,28.58,27.46, +C & 26.42,25.37,24.33,23.89,22.42,21.48,20.56,19.65,18.76,17.91, +C & 17.05,16.23,15.40,14.61,13.82,13.03,12.30,11.55,10.83,10.14, +C & 9.44, 8.79, 8.13, 7.51, 6.91, 6.32, 5.75, 5.18, 4.65, 4.14, +C & 3.65, 3.16, 2.71, 2.26, 1.83, 1.42, 1.03, 0.66, 0.30, 0.001/ +C +C awsb= sodium bisulfate +C +C DATA AWSB/173.72,156.88,142.80,130.85,120.57, +C & 111.64,103.80,96.88,90.71,85.18, +C & 80.20,75.69,71.58,67.82,64.37,61.19,58.26,55.53,53.00,50.64, +C & 48.44,46.37,44.44,42.61,40.90,39.27,37.74,36.29,34.91,33.61, +C & 32.36,31.18,30.05,28.97,27.94,26.95,26.00,25.10,24.23,23.39, +C & 22.59,21.81,21.07,20.35,19.65,18.98,18.34,17.71,17.11,16.52, +C & 15.95,15.40,14.87,14.35,13.85,13.36,12.88,12.42,11.97,11.53, +C & 11.10,10.69,10.28, 9.88, 9.49, 9.12, 8.75, 8.38, 8.03, 7.68, +C & 7.34, 7.01, 6.69, 6.37, 6.06, 5.75, 5.45, 5.15, 4.86, 4.58, +C & 4.30, 4.02, 3.76, 3.49, 3.23, 2.98, 2.73, 2.48, 2.24, 2.01, +C & 1.78, 1.56, 1.34, 1.13, 0.92, 0.73, 0.53, 0.35, 0.17, 0.001/ +C +C *** END OF BLOCK DATA SUBPROGRAM ************************************* +C + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE INIT1 +C *** THIS SUBROUTINE INITIALIZES ALL GLOBAL VARIABLES FOR AMMONIUM +C SULFATE AEROSOL SYSTEMS (SUBROUTINE ISRP1) +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE INIT1 (WI, RHI, TEMPI) + INCLUDE 'isrpia.inc' + DIMENSION WI(NCOMP) + REAL IC,GII,GI0,XX,LN10 + PARAMETER (LN10=2.3025851) +C +C *** SAVE INPUT VARIABLES IN COMMON BLOCK ****************************** +C + IF (IPROB.EQ.0) THEN ! FORWARD CALCULATION + DO 10 I=1,NCOMP + W(I) = MAX(WI(I), TINY) +10 CONTINUE + ELSE + DO 15 I=1,NCOMP ! REVERSE CALCULATION + WAER(I) = MAX(WI(I), TINY) + W(I) = ZERO +15 CONTINUE + ENDIF + RH = RHI + TEMP = TEMPI +C +C *** CALCULATE EQUILIBRIUM CONSTANTS *********************************** +C + XK1 = 1.015e-2 ! HSO4(aq) <==> H(aq) + SO4(aq) + XK21 = 57.639 ! NH3(g) <==> NH3(aq) + XK22 = 1.805e-5 ! NH3(aq) <==> NH4(aq) + OH(aq) + XK7 = 1.817 ! (NH4)2SO4(s) <==> 2*NH4(aq) + SO4(aq) + XK12 = 1.382e2 ! NH4HSO4(s) <==> NH4(aq) + HSO4(aq) + XK13 = 29.268 ! (NH4)3H(SO4)2(s) <==> 3*NH4(aq) + HSO4(aq) + SO4(aq) + XKW = 1.010e-14 ! H2O <==> H(aq) + OH(aq) +C + IF (INT(TEMP) .NE. 298) THEN ! FOR T != 298K or 298.15K + T0 = 298.15 + T0T = T0/TEMP + COEF= 1.0+LOG(T0T)-T0T + XK1 = XK1 *EXP( 8.85*(T0T-1.0) + 25.140*COEF) + XK21= XK21*EXP( 13.79*(T0T-1.0) - 5.393*COEF) + XK22= XK22*EXP( -1.50*(T0T-1.0) + 26.920*COEF) + XK7 = XK7 *EXP( -2.65*(T0T-1.0) + 38.570*COEF) + XK12= XK12*EXP( -2.87*(T0T-1.0) + 15.830*COEF) + XK13= XK13*EXP( -5.19*(T0T-1.0) + 54.400*COEF) + XKW = XKW *EXP(-22.52*(T0T-1.0) + 26.920*COEF) + ENDIF + XK2 = XK21*XK22 +C +C *** CALCULATE DELIQUESCENCE RELATIVE HUMIDITIES (UNICOMPONENT) ******** +C + DRH2SO4 = 0.0000D0 + DRNH42S4 = 0.7997D0 + DRNH4HS4 = 0.4000D0 + DRLC = 0.6900D0 + IF (INT(TEMP) .NE. 298) THEN + T0 = 298.15d0 + TCF = 1.0/TEMP - 1.0/T0 + DRNH42S4 = DRNH42S4*EXP( 80.*TCF) + DRNH4HS4 = DRNH4HS4*EXP(384.*TCF) + DRLC = DRLC *EXP(186.*TCF) + ENDIF +C +C *** CALCULATE MUTUAL DELIQUESCENCE RELATIVE HUMIDITIES **************** +C + DRMLCAB = 0.3780D0 ! (NH4)3H(SO4)2 & NH4HSO4 + DRMLCAS = 0.6900D0 ! (NH4)3H(SO4)2 & (NH4)2SO4 +CCC IF (INT(TEMP) .NE. 298) THEN ! For the time being. +CCC T0 = 298.15d0 +CCC TCF = 1.0/TEMP - 1.0/T0 +CCC DRMLCAB = DRMLCAB*EXP(507.506*TCF) +CCC DRMLCAS = DRMLCAS*EXP(133.865*TCF) +CCC ENDIF +C +C *** LIQUID PHASE ****************************************************** +C + CHNO3 = ZERO + CHCL = ZERO + CH2SO4 = ZERO + COH = ZERO + WATER = TINY +C + DO 20 I=1,NPAIR + MOLALR(I)=ZERO + GAMA(I) =0.1 + GAMIN(I) =GREAT + GAMOU(I) =GREAT + M0(I) =1d5 + 20 CONTINUE +C + DO 30 I=1,NPAIR + GAMA(I) = 0.1d0 + 30 CONTINUE +C + DO 40 I=1,NIONS + MOLAL(I)=ZERO +40 CONTINUE + COH = ZERO +C + DO 50 I=1,NGASAQ + GASAQ(I)=ZERO +50 CONTINUE +C +C *** SOLID PHASE ******************************************************* +C + CNH42S4= ZERO + CNH4HS4= ZERO + CNACL = ZERO + CNA2SO4= ZERO + CNANO3 = ZERO + CNH4NO3= ZERO + CNH4CL = ZERO + CNAHSO4= ZERO + CLC = ZERO + CCASO4 = ZERO + CCANO32= ZERO + CCACL2 = ZERO + CK2SO4 = ZERO + CKHSO4 = ZERO + CKNO3 = ZERO + CKCL = ZERO + CMGSO4 = ZERO + CMGNO32= ZERO + CMGCL2 = ZERO +C +C *** GAS PHASE ********************************************************* +C + GNH3 = ZERO + GHNO3 = ZERO + GHCL = ZERO +C +C *** CALCULATE ZSR PARAMETERS ****************************************** +C + IRH = MIN (INT(RH*NZSR+0.5),NZSR) ! Position in ZSR arrays + IRH = MAX (IRH, 1) +C +C M0(01) = AWSC(IRH) ! NACl +C IF (M0(01) .LT. 100.0) THEN +C IC = M0(01) +C CALL KMTAB(IC,298.0, GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),GII,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(01) = M0(01)*EXP(LN10*(GI0-GII)) +C ENDIF +CC +C M0(02) = AWSS(IRH) ! (NA)2SO4 +C IF (M0(02) .LT. 100.0) THEN +C IC = 3.0*M0(02) +C CALL KMTAB(IC,298.0, XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,GII,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(02) = M0(02)*EXP(LN10*(GI0-GII)) +C ENDIF +CC +C M0(03) = AWSN(IRH) ! NANO3 +C IF (M0(03) .LT. 100.0) THEN +C IC = M0(03) +C CALL KMTAB(IC,298.0, XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,GII,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(03) = M0(03)*EXP(LN10*(GI0-GII)) +C ENDIF +CC + M0(04) = AWAS(IRH) ! (NH4)2SO4 +CC IF (M0(04) .LT. 100.0) THEN +CC IC = 3.0*M0(04) +C C CALL KMTAB(IC,298.0, XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,GII,XX,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(04) = M0(04)*EXP(LN10*(GI0-GII)) +CC ENDIF +C +C M0(05) = AWAN(IRH) ! NH4NO3 +C IF (M0(05) .LT. 100.0) THEN +C IC = M0(05) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,GII,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(05) = M0(05)*EXP(LN10*(GI0-GII)) +C ENDIF +CC +C M0(06) = AWAC(IRH) ! NH4CL +C IF (M0(06) .LT. 100.0) THEN +C IC = M0(06) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,GII,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(06) = M0(06)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(07) = AWSA(IRH) ! 2H-SO4 +CC IF (M0(07) .LT. 100.0) THEN +CC IC = 3.0*M0(07) +CC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,GII,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(07) = M0(07)*EXP(LN10*(GI0-GII)) +CC ENDIF +C + M0(08) = AWSA(IRH) ! H-HSO4 +CCC IF (M0(08) .LT. 100.0) THEN ! These are redundant, because M0(8) is not used +CCC IC = M0(08) +CCC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX) +CCC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX) +CCCCCC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,GII,XX,XX,XX,XX) +CCC M0(08) = M0(08)*EXP(LN10*(GI0-GII)) +CCC ENDIF +C + M0(09) = AWAB(IRH) ! NH4HSO4 +CC IF (M0(09) .LT. 100.0) THEN +CC IC = M0(09) +CC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,GII,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(09) = M0(09)*EXP(LN10*(GI0-GII)) +CC ENDIF +C +C M0(12) = AWSB(IRH) ! NAHSO4 +C IF (M0(12) .LT. 100.0) THEN +C IC = M0(12) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,GI0, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,GII, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(12) = M0(12)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(13) = AWLC(IRH) ! (NH4)3H(SO4)2 +CC IF (M0(13) .LT. 100.0) THEN +CC IC = 4.0*M0(13) +CC CALL KMTAB(IC,298.0, XX,XX,XX,GI0,XX,XX,XX,XX,GII,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC G130 = 0.2*(3.0*GI0+2.0*GII) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,GI0,XX,XX,XX,XX,GII,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC G13I = 0.2*(3.0*GI0+2.0*GII) +CC M0(13) = M0(13)*EXP(LN10*SNGL(G130-G13I)) +CC ENDIF +C +C *** OTHER INITIALIZATIONS ********************************************* +C + ICLACT = 0 + CALAOU = .TRUE. + CALAIN = .TRUE. + FRST = .TRUE. + SCASE = '??' + SULRATW = 2.D0 + SODRAT = ZERO + CRNARAT = ZERO + CRRAT = ZERO + NOFER = 0 + STKOFL =.FALSE. + DO 60 I=1,NERRMX + ERRSTK(I) =-999 + ERRMSG(I) = 'MESSAGE N/A' + 60 CONTINUE +C +C *** END OF SUBROUTINE INIT1 ******************************************* +C + END + + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE INIT2 +C *** THIS SUBROUTINE INITIALIZES ALL GLOBAL VARIABLES FOR AMMONIUM, +C NITRATE, SULFATE AEROSOL SYSTEMS (SUBROUTINE ISRP2) +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE INIT2 (WI, RHI, TEMPI) + INCLUDE 'isrpia.inc' + DIMENSION WI(NCOMP) + REAL IC,GII,GI0,XX,LN10 + PARAMETER (LN10=2.3025851) +C +C *** SAVE INPUT VARIABLES IN COMMON BLOCK ****************************** +C + IF (IPROB.EQ.0) THEN ! FORWARD CALCULATION + DO 10 I=1,NCOMP + W(I) = MAX(WI(I), TINY) +10 CONTINUE + ELSE + DO 15 I=1,NCOMP ! REVERSE CALCULATION + WAER(I) = MAX(WI(I), TINY) + W(I) = ZERO +15 CONTINUE + ENDIF + RH = RHI + TEMP = TEMPI +C +C *** CALCULATE EQUILIBRIUM CONSTANTS *********************************** +C + XK1 = 1.015e-2 ! HSO4(aq) <==> H(aq) + SO4(aq) + XK21 = 57.639 ! NH3(g) <==> NH3(aq) + XK22 = 1.805e-5 ! NH3(aq) <==> NH4(aq) + OH(aq) + XK4 = 2.511e6 ! HNO3(g) <==> H(aq) + NO3(aq) ! ISORR +CCC XK4 = 3.638e6 ! HNO3(g) <==> H(aq) + NO3(aq) ! SEQUIL + XK41 = 2.100e5 ! HNO3(g) <==> HNO3(aq) + XK7 = 1.817 ! (NH4)2SO4(s) <==> 2*NH4(aq) + SO4(aq) + XK10 = 5.746e-17 ! NH4NO3(s) <==> NH3(g) + HNO3(g) ! ISORR +CCC XK10 = 2.985e-17 ! NH4NO3(s) <==> NH3(g) + HNO3(g) ! SEQUIL + XK12 = 1.382e2 ! NH4HSO4(s) <==> NH4(aq) + HSO4(aq) + XK13 = 29.268 ! (NH4)3H(SO4)2(s) <==> 3*NH4(aq) + HSO4(aq) + SO4(aq) + XKW = 1.010e-14 ! H2O <==> H(aq) + OH(aq) +C + IF (INT(TEMP) .NE. 298) THEN ! FOR T != 298K or 298.15K + T0 = 298.15D0 + T0T = T0/TEMP + COEF= 1.0+LOG(T0T)-T0T + XK1 = XK1 *EXP( 8.85*(T0T-1.0) + 25.140*COEF) + XK21= XK21*EXP( 13.79*(T0T-1.0) - 5.393*COEF) + XK22= XK22*EXP( -1.50*(T0T-1.0) + 26.920*COEF) + XK4 = XK4 *EXP( 29.17*(T0T-1.0) + 16.830*COEF) !ISORR +CCC XK4 = XK4 *EXP( 29.47*(T0T-1.0) + 16.840*COEF) ! SEQUIL + XK41= XK41*EXP( 29.17*(T0T-1.0) + 16.830*COEF) + XK7 = XK7 *EXP( -2.65*(T0T-1.0) + 38.570*COEF) + XK10= XK10*EXP(-74.38*(T0T-1.0) + 6.120*COEF) ! ISORR +CCC XK10= XK10*EXP(-75.11*(T0T-1.0) + 13.460*COEF) ! SEQUIL + XK12= XK12*EXP( -2.87*(T0T-1.0) + 15.830*COEF) + XK13= XK13*EXP( -5.19*(T0T-1.0) + 54.400*COEF) + XKW = XKW *EXP(-22.52*(T0T-1.0) + 26.920*COEF) + ENDIF + XK2 = XK21*XK22 + XK42 = XK4/XK41 +C +C *** CALCULATE DELIQUESCENCE RELATIVE HUMIDITIES (UNICOMPONENT) ******** +C + DRH2SO4 = ZERO + DRNH42S4 = 0.7997D0 + DRNH4HS4 = 0.4000D0 + DRNH4NO3 = 0.6183D0 + DRLC = 0.6900D0 + IF (INT(TEMP) .NE. 298) THEN + T0 = 298.15D0 + TCF = 1.0/TEMP - 1.0/T0 + DRNH4NO3 = DRNH4NO3*EXP(852.*TCF) + DRNH42S4 = DRNH42S4*EXP( 80.*TCF) + DRNH4HS4 = DRNH4HS4*EXP(384.*TCF) + DRLC = DRLC *EXP(186.*TCF) + DRNH4NO3 = MIN (DRNH4NO3,DRNH42S4) ! ADJUST FOR DRH CROSSOVER AT T<271K + ENDIF +C +C *** CALCULATE MUTUAL DELIQUESCENCE RELATIVE HUMIDITIES **************** +C + DRMLCAB = 0.3780D0 ! (NH4)3H(SO4)2 & NH4HSO4 + DRMLCAS = 0.6900D0 ! (NH4)3H(SO4)2 & (NH4)2SO4 + DRMASAN = 0.6000D0 ! (NH4)2SO4 & NH4NO3 +CCC IF (INT(TEMP) .NE. 298) THEN ! For the time being +CCC T0 = 298.15d0 +CCC TCF = 1.0/TEMP - 1.0/T0 +CCC DRMLCAB = DRMLCAB*EXP( 507.506*TCF) +CCC DRMLCAS = DRMLCAS*EXP( 133.865*TCF) +CCC DRMASAN = DRMASAN*EXP(1269.068*TCF) +CCC ENDIF +C +C *** LIQUID PHASE ****************************************************** +C + CHNO3 = ZERO + CHCL = ZERO + CH2SO4 = ZERO + COH = ZERO + WATER = TINY +C + DO 20 I=1,NPAIR + MOLALR(I)=ZERO + GAMA(I) =0.1 + GAMIN(I) =GREAT + GAMOU(I) =GREAT + M0(I) =1d5 + 20 CONTINUE +C + DO 30 I=1,NPAIR + GAMA(I) = 0.1d0 + 30 CONTINUE +C + DO 40 I=1,NIONS + MOLAL(I)=ZERO +40 CONTINUE + COH = ZERO +C + DO 50 I=1,NGASAQ + GASAQ(I)=ZERO +50 CONTINUE +C +C *** SOLID PHASE ****************************************************** +C + CNH42S4= ZERO + CNH4HS4= ZERO + CNACL = ZERO + CNA2SO4= ZERO + CNANO3 = ZERO + CNH4NO3= ZERO + CNH4CL = ZERO + CNAHSO4= ZERO + CLC = ZERO + CCASO4 = ZERO + CCANO32= ZERO + CCACL2 = ZERO + CK2SO4 = ZERO + CKHSO4 = ZERO + CKNO3 = ZERO + CKCL = ZERO + CMGSO4 = ZERO + CMGNO32= ZERO + CMGCL2 = ZERO +C +C *** GAS PHASE ******************************************************** +C + GNH3 = ZERO + GHNO3 = ZERO + GHCL = ZERO +C +C *** CALCULATE ZSR PARAMETERS ***************************************** +C + IRH = MIN (INT(RH*NZSR+0.5),NZSR) ! Position in ZSR arrays + IRH = MAX (IRH, 1) +C +C M0(01) = AWSC(IRH) ! NACl +C IF (M0(01) .LT. 100.0) THEN +C IC = M0(01) +C CALL KMTAB(IC,298.0, GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),GII,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(01) = M0(01)*EXP(LN10*(GI0-GII)) +C ENDIF +CC +C M0(02) = AWSS(IRH) ! (NA)2SO4 +C IF (M0(02) .LT. 100.0) THEN +C IC = 3.0*M0(02) +C CALL KMTAB(IC,298.0, XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,GII,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(02) = M0(02)*EXP(LN10*(GI0-GII)) +C ENDIF +CCC +C M0(03) = AWSN(IRH) ! NANO3 +C IF (M0(03) .LT. 100.0) THEN +C IC = M0(03) +C CALL KMTAB(IC,298.0, XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,GII,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(03) = M0(03)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(04) = AWAS(IRH) ! (NH4)2SO4 +CC IF (M0(04) .LT. 100.0) THEN +CC IC = 3.0*M0(04) +CC CALL KMTAB(IC,298.0, XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,GII,XX,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(04) = M0(04)*EXP(LN10*(GI0-GII)) +CC ENDIF +C + M0(05) = AWAN(IRH) ! NH4NO3 +CC IF (M0(05) .LT. 100.0) THEN +CC IC = M0(05) +CC CALL KMTAB(IC,298.0, XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,GII,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(05) = M0(05)*EXP(LN10*(GI0-GII)) +CC ENDIF +C +C M0(06) = AWAC(IRH) ! NH4CL +C IF (M0(06) .LT. 100.0) THEN +C IC = M0(06) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,GII,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(06) = M0(06)*EXP(LN10*(GI0-GII)) +C ENDIF +CC + M0(07) = AWSA(IRH) ! 2H-SO4 +CC IF (M0(07) .LT. 100.0) THEN +CC IC = 3.0*M0(07) +CC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,GII,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(07) = M0(07)*EXP(LN10*(GI0-GII)) +CC ENDIF +C + M0(08) = AWSA(IRH) ! H-HSO4 +CCC IF (M0(08) .LT. 100.0) THEN ! These are redundant, because M0(8) is not used +CCC IC = M0(08) +CCC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX) +CCC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX) +CCCCCC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,GII,XX,XX,XX,XX) +CCC M0(08) = M0(08)*EXP(LN10*(GI0-GII)) +CCC ENDIF +C + M0(09) = AWAB(IRH) ! NH4HSO4 +CC IF (M0(09) .LT. 100.0) THEN +CC IC = M0(09) +CC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,GII,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(09) = M0(09)*EXP(LN10*(GI0-GII)) +CC ENDIF +C +C M0(12) = AWSB(IRH) ! NAHSO4 +C IF (M0(12) .LT. 100.0) THEN +C IC = M0(12) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,GI0, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,GII, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(12) = M0(12)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(13) = AWLC(IRH) ! (NH4)3H(SO4)2 +C IF (M0(13) .LT. 100.0) THEN +C IC = 4.0*M0(13) +C CALL KMTAB(IC,298.0, XX,XX,XX,GI0,XX,XX,XX,XX,GII,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C G130 = 0.2*(3.0*GI0+2.0*GII) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,GI0,XX,XX,XX,XX,GII,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C G13I = 0.2*(3.0*GI0+2.0*GII) +C M0(13) = M0(13)*EXP(LN10*SNGL(G130-G13I)) +C ENDIF +C +C *** OTHER INITIALIZATIONS ********************************************* +C + ICLACT = 0 + CALAOU = .TRUE. + CALAIN = .TRUE. + FRST = .TRUE. + SCASE = '??' + SULRATW = 2.D0 + SODRAT = ZERO + CRNARAT = ZERO + CRRAT = ZERO + NOFER = 0 + STKOFL =.FALSE. + DO 60 I=1,NERRMX + ERRSTK(I) =-999 + ERRMSG(I) = 'MESSAGE N/A' + 60 CONTINUE +C +C *** END OF SUBROUTINE INIT2 ******************************************* +C + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE ISOINIT3 +C *** THIS SUBROUTINE INITIALIZES ALL GLOBAL VARIABLES FOR AMMONIUM, +C SODIUM, CHLORIDE, NITRATE, SULFATE AEROSOL SYSTEMS (SUBROUTINE +C ISRP3) +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE ISOINIT3 (WI, RHI, TEMPI) + INCLUDE 'isrpia.inc' + DIMENSION WI(NCOMP) + REAL IC,GII,GI0,XX,LN10 + PARAMETER (LN10=2.3025851) +C +C *** SAVE INPUT VARIABLES IN COMMON BLOCK ****************************** +C + IF (IPROB.EQ.0) THEN ! FORWARD CALCULATION + DO 10 I=1,NCOMP + W(I) = MAX(WI(I), TINY) +10 CONTINUE + ELSE + DO 15 I=1,NCOMP ! REVERSE CALCULATION + WAER(I) = MAX(WI(I), TINY) + W(I) = ZERO +15 CONTINUE + ENDIF + RH = RHI + TEMP = TEMPI +C +C *** CALCULATE EQUILIBRIUM CONSTANTS *********************************** +C + XK1 = 1.015D-2 ! HSO4(aq) <==> H(aq) + SO4(aq) + XK21 = 57.639D0 ! NH3(g) <==> NH3(aq) + XK22 = 1.805D-5 ! NH3(aq) <==> NH4(aq) + OH(aq) + XK3 = 1.971D6 ! HCL(g) <==> H(aq) + CL(aq) + XK31 = 2.500e3 ! HCL(g) <==> HCL(aq) + XK4 = 2.511e6 ! HNO3(g) <==> H(aq) + NO3(aq) ! ISORR +CCC XK4 = 3.638e6 ! HNO3(g) <==> H(aq) + NO3(aq) ! SEQUIL + XK41 = 2.100e5 ! HNO3(g) <==> HNO3(aq) + XK5 = 0.4799D0 ! NA2SO4(s) <==> 2*NA(aq) + SO4(aq) + XK6 = 1.086D-16 ! NH4CL(s) <==> NH3(g) + HCL(g) + XK7 = 1.817D0 ! (NH4)2SO4(s) <==> 2*NH4(aq) + SO4(aq) + XK8 = 37.661D0 ! NACL(s) <==> NA(aq) + CL(aq) + XK10 = 5.746D-17 ! NH4NO3(s) <==> NH3(g) + HNO3(g) ! ISORR +CCC XK10 = 2.985e-17 ! NH4NO3(s) <==> NH3(g) + HNO3(g) ! SEQUIL + XK11 = 2.413D4 ! NAHSO4(s) <==> NA(aq) + HSO4(aq) + XK12 = 1.382D2 ! NH4HSO4(s) <==> NH4(aq) + HSO4(aq) + XK13 = 29.268D0 ! (NH4)3H(SO4)2(s) <==> 3*NH4(aq) + HSO4(aq) + SO4(aq) + XK14 = 22.05D0 ! NH4CL(s) <==> NH4(aq) + CL(aq) + XKW = 1.010D-14 ! H2O <==> H(aq) + OH(aq) + XK9 = 11.977D0 ! NANO3(s) <==> NA(aq) + NO3(aq) +C + IF (INT(TEMP) .NE. 298) THEN ! FOR T != 298K or 298.15K + T0 = 298.15D0 + T0T = T0/TEMP + COEF= 1.0+LOG(T0T)-T0T + XK1 = XK1 *EXP( 8.85*(T0T-1.0) + 25.140*COEF) + XK21= XK21*EXP( 13.79*(T0T-1.0) - 5.393*COEF) + XK22= XK22*EXP( -1.50*(T0T-1.0) + 26.920*COEF) + XK3 = XK3 *EXP( 30.20*(T0T-1.0) + 19.910*COEF) + XK31= XK31*EXP( 30.20*(T0T-1.0) + 19.910*COEF) + XK4 = XK4 *EXP( 29.17*(T0T-1.0) + 16.830*COEF) !ISORR +CCC XK4 = XK4 *EXP( 29.47*(T0T-1.0) + 16.840*COEF) ! SEQUIL + XK41= XK41*EXP( 29.17*(T0T-1.0) + 16.830*COEF) + XK5 = XK5 *EXP( 0.98*(T0T-1.0) + 39.500*COEF) + XK6 = XK6 *EXP(-71.00*(T0T-1.0) + 2.400*COEF) + XK7 = XK7 *EXP( -2.65*(T0T-1.0) + 38.570*COEF) + XK8 = XK8 *EXP( -1.56*(T0T-1.0) + 16.900*COEF) + XK9 = XK9 *EXP( -8.22*(T0T-1.0) + 16.010*COEF) + XK10= XK10*EXP(-74.38*(T0T-1.0) + 6.120*COEF) ! ISORR +CCC XK10= XK10*EXP(-75.11*(T0T-1.0) + 13.460*COEF) ! SEQUIL + XK11= XK11*EXP( 0.79*(T0T-1.0) + 14.746*COEF) + XK12= XK12*EXP( -2.87*(T0T-1.0) + 15.830*COEF) + XK13= XK13*EXP( -5.19*(T0T-1.0) + 54.400*COEF) + XK14= XK14*EXP( 24.55*(T0T-1.0) + 16.900*COEF) + XKW = XKW *EXP(-22.52*(T0T-1.0) + 26.920*COEF) + ENDIF + XK2 = XK21*XK22 + XK42 = XK4/XK41 + XK32 = XK3/XK31 +C +C *** CALCULATE DELIQUESCENCE RELATIVE HUMIDITIES (UNICOMPONENT) ******** +C + DRH2SO4 = ZERO + DRNH42S4 = 0.7997D0 + DRNH4HS4 = 0.4000D0 + DRLC = 0.6900D0 + DRNACL = 0.7528D0 + DRNANO3 = 0.7379D0 + DRNH4CL = 0.7710D0 + DRNH4NO3 = 0.6183D0 + DRNA2SO4 = 0.9300D0 + DRNAHSO4 = 0.5200D0 + IF (INT(TEMP) .NE. 298) THEN + T0 = 298.15D0 + TCF = 1.0/TEMP - 1.0/T0 + DRNACL = DRNACL *EXP( 25.*TCF) + DRNANO3 = DRNANO3 *EXP(304.*TCF) + DRNA2SO4 = DRNA2SO4*EXP( 80.*TCF) + DRNH4NO3 = DRNH4NO3*EXP(852.*TCF) + DRNH42S4 = DRNH42S4*EXP( 80.*TCF) + DRNH4HS4 = DRNH4HS4*EXP(384.*TCF) + DRLC = DRLC *EXP(186.*TCF) + DRNH4CL = DRNH4Cl *EXP(239.*TCF) + DRNAHSO4 = DRNAHSO4*EXP(-45.*TCF) +C +C *** ADJUST FOR DRH "CROSSOVER" AT LOW TEMPERATURES +C + DRNH4NO3 = MIN (DRNH4NO3, DRNH4CL, DRNH42S4, DRNANO3, DRNACL) + DRNANO3 = MIN (DRNANO3, DRNACL) + DRNH4CL = MIN (DRNH4Cl, DRNH42S4) +C + ENDIF +C +C *** CALCULATE MUTUAL DELIQUESCENCE RELATIVE HUMIDITIES **************** +C + DRMLCAB = 0.378D0 ! (NH4)3H(SO4)2 & NH4HSO4 + DRMLCAS = 0.690D0 ! (NH4)3H(SO4)2 & (NH4)2SO4 + DRMASAN = 0.600D0 ! (NH4)2SO4 & NH4NO3 + DRMG1 = 0.460D0 ! (NH4)2SO4, NH4NO3, NA2SO4, NH4CL + DRMG2 = 0.691D0 ! (NH4)2SO4, NA2SO4, NH4CL + DRMG3 = 0.697D0 ! (NH4)2SO4, NA2SO4 + DRMH1 = 0.240D0 ! NA2SO4, NANO3, NACL, NH4NO3, NH4CL + DRMH2 = 0.596D0 ! NA2SO4, NANO3, NACL, NH4CL + DRMI1 = 0.240D0 ! LC, NAHSO4, NH4HSO4, NA2SO4, (NH4)2SO4 + DRMI2 = 0.363D0 ! LC, NAHSO4, NA2SO4, (NH4)2SO4 - NO DATA - + DRMI3 = 0.610D0 ! LC, NA2SO4, (NH4)2SO4 + DRMQ1 = 0.494D0 ! (NH4)2SO4, NH4NO3, NA2SO4 + DRMR1 = 0.663D0 ! NA2SO4, NANO3, NACL + DRMR2 = 0.735D0 ! NA2SO4, NACL + DRMR3 = 0.673D0 ! NANO3, NACL + DRMR4 = 0.694D0 ! NA2SO4, NACL, NH4CL + DRMR5 = 0.731D0 ! NA2SO4, NH4CL + DRMR6 = 0.596D0 ! NA2SO4, NANO3, NH4CL + DRMR7 = 0.380D0 ! NA2SO4, NANO3, NACL, NH4NO3 + DRMR8 = 0.380D0 ! NA2SO4, NACL, NH4NO3 + DRMR9 = 0.494D0 ! NA2SO4, NH4NO3 + DRMR10 = 0.476D0 ! NA2SO4, NANO3, NH4NO3 + DRMR11 = 0.340D0 ! NA2SO4, NACL, NH4NO3, NH4CL + DRMR12 = 0.460D0 ! NA2SO4, NH4NO3, NH4CL + DRMR13 = 0.438D0 ! NA2SO4, NANO3, NH4NO3, NH4CL +CCC IF (INT(TEMP) .NE. 298) THEN +CCC T0 = 298.15d0 +CCC TCF = 1.0/TEMP - 1.0/T0 +CCC DRMLCAB = DRMLCAB*EXP( 507.506*TCF) +CCC DRMLCAS = DRMLCAS*EXP( 133.865*TCF) +CCC DRMASAN = DRMASAN*EXP(1269.068*TCF) +CCC DRMG1 = DRMG1 *EXP( 572.207*TCF) +CCC DRMG2 = DRMG2 *EXP( 58.166*TCF) +CCC DRMG3 = DRMG3 *EXP( 22.253*TCF) +CCC DRMH1 = DRMH1 *EXP(2116.542*TCF) +CCC DRMH2 = DRMH2 *EXP( 650.549*TCF) +CCC DRMI1 = DRMI1 *EXP( 565.743*TCF) +CCC DRMI2 = DRMI2 *EXP( 91.745*TCF) +CCC DRMI3 = DRMI3 *EXP( 161.272*TCF) +CCC DRMQ1 = DRMQ1 *EXP(1616.621*TCF) +CCC DRMR1 = DRMR1 *EXP( 292.564*TCF) +CCC DRMR2 = DRMR2 *EXP( 14.587*TCF) +CCC DRMR3 = DRMR3 *EXP( 307.907*TCF) +CCC DRMR4 = DRMR4 *EXP( 97.605*TCF) +CCC DRMR5 = DRMR5 *EXP( 98.523*TCF) +CCC DRMR6 = DRMR6 *EXP( 465.500*TCF) +CCC DRMR7 = DRMR7 *EXP( 324.425*TCF) +CCC DRMR8 = DRMR8 *EXP(2660.184*TCF) +CCC DRMR9 = DRMR9 *EXP(1617.178*TCF) +CCC DRMR10 = DRMR10 *EXP(1745.226*TCF) +CCC DRMR11 = DRMR11 *EXP(3691.328*TCF) +CCC DRMR12 = DRMR12 *EXP(1836.842*TCF) +CCC DRMR13 = DRMR13 *EXP(1967.938*TCF) +CCC ENDIF +C +C *** LIQUID PHASE ****************************************************** +C + CHNO3 = ZERO + CHCL = ZERO + CH2SO4 = ZERO + COH = ZERO + WATER = TINY +C + DO 20 I=1,NPAIR + MOLALR(I)=ZERO + GAMA(I) =0.1 + GAMIN(I) =GREAT + GAMOU(I) =GREAT + M0(I) =1d5 + 20 CONTINUE +C + DO 30 I=1,NPAIR + GAMA(I) = 0.1d0 + 30 CONTINUE +C + DO 40 I=1,NIONS + MOLAL(I)=ZERO +40 CONTINUE + COH = ZERO +C + DO 50 I=1,NGASAQ + GASAQ(I)=ZERO +50 CONTINUE +C +C *** SOLID PHASE ******************************************************* +C + CNH42S4= ZERO + CNH4HS4= ZERO + CNACL = ZERO + CNA2SO4= ZERO + CNANO3 = ZERO + CNH4NO3= ZERO + CNH4CL = ZERO + CNAHSO4= ZERO + CLC = ZERO + CCASO4 = ZERO + CCANO32= ZERO + CCACL2 = ZERO + CK2SO4 = ZERO + CKHSO4 = ZERO + CKNO3 = ZERO + CKCL = ZERO + CMGSO4 = ZERO + CMGNO32= ZERO + CMGCL2 = ZERO +C +C *** GAS PHASE ********************************************************* +C + GNH3 = ZERO + GHNO3 = ZERO + GHCL = ZERO +C +C *** CALCULATE ZSR PARAMETERS ****************************************** +C + IRH = MIN (INT(RH*NZSR+0.5),NZSR) ! Position in ZSR arrays + IRH = MAX (IRH, 1) +C + M0(01) = AWSC(IRH) ! NACl +CC IF (M0(01) .LT. 100.0) THEN +CC IC = M0(01) +CC CALL KMTAB(IC,298.0, GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),GII,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(01) = M0(01)*EXP(LN10*(GI0-GII)) +CC ENDIF +C + M0(02) = AWSS(IRH) ! (NA)2SO4 +CC IF (M0(02) .LT. 100.0) THEN +CC IC = 3.0*M0(02) +CC CALL KMTAB(IC,298.0, XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,GII,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(02) = M0(02)*EXP(LN10*(GI0-GII)) +CC ENDIF +C + M0(03) = AWSN(IRH) ! NANO3 +CC IF (M0(03) .LT. 100.0) THEN +CC IC = M0(03) +CC CALL KMTAB(IC,298.0, XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,GII,XX,XX,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C C M0(03) = M0(03)*EXP(LN10*(GI0-GII)) +CC ENDIF +C + M0(04) = AWAS(IRH) ! (NH4)2SO4 +CC IF (M0(04) .LT. 100.0) THEN +CC IC = 3.0*M0(04) +CC CALL KMTAB(IC,298.0, XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,GII,XX,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(04) = M0(04)*EXP(LN10*(GI0-GII)) +CC ENDIF +C + M0(05) = AWAN(IRH) ! NH4NO3 +CC IF (M0(05) .LT. 100.0) THEN +CC IC = M0(05) +CC CALL KMTAB(IC,298.0, XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,GII,XX,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(05) = M0(05)*EXP(LN10*(GI0-GII)) +CC ENDIF +C + M0(06) = AWAC(IRH) ! NH4CL +CC IF (M0(06) .LT. 100.0) THEN +CC IC = M0(06) +CC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,GII,XX,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(06) = M0(06)*EXP(LN10*(GI0-GII)) +CC ENDIF +C + M0(07) = AWSA(IRH) ! 2H-SO4 +CC IF (M0(07) .LT. 100.0) THEN +CC IC = 3.0*M0(07) +CC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,GII,XX,XX,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(07) = M0(07)*EXP(LN10*(GI0-GII)) +CC ENDIF +C + M0(08) = AWSA(IRH) ! H-HSO4 +CCC IF (M0(08) .LT. 100.0) THEN ! These are redundant, because M0(8) is not used +CCC IC = M0(08) +CCC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX) +CCC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX) +CCCCCC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,GII,XX,XX,XX,XX) +CCC M0(08) = M0(08)*EXP(LN10*(GI0-GII)) +CCC ENDIF +C + M0(09) = AWAB(IRH) ! NH4HSO4 +CC IF (M0(09) .LT. 100.0) THEN +CC IC = M0(09) +CC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,GII,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(09) = M0(09)*EXP(LN10*(GI0-GII)) +CC ENDIF +C + M0(12) = AWSB(IRH) ! NAHSO4 +CC IF (M0(12) .LT. 100.0) THEN +CC IC = M0(12) +CC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,GI0, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,GII, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC M0(12) = M0(12)*EXP(LN10*(GI0-GII)) +CC ENDIF +C + M0(13) = AWLC(IRH) ! (NH4)3H(SO4)2 +CC IF (M0(13) .LT. 100.0) THEN +CC IC = 4.0*M0(13) +CC CALL KMTAB(IC,298.0, XX,XX,XX,GI0,XX,XX,XX,XX,GII,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC G130 = 0.2*(3.0*GI0+2.0*GII) +CC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,GI0,XX,XX,XX,XX,GII,XX,XX,XX, +CC & XX,XX,XX,XX,XX,XX,XX,XX,XX) +CC G13I = 0.2*(3.0*GI0+2.0*GII) +CC M0(13) = M0(13)*EXP(LN10*SNGL(G130-G13I)) +CC ENDIF +C +C *** OTHER INITIALIZATIONS ********************************************* +C + ICLACT = 0 + CALAOU = .TRUE. + CALAIN = .TRUE. + FRST = .TRUE. + SCASE = '??' + SULRATW = 2.D0 + CRNARAT = ZERO + CRRAT = ZERO + NOFER = 0 + STKOFL =.FALSE. + DO 60 I=1,NERRMX + ERRSTK(I) =-999 + ERRMSG(I) = 'MESSAGE N/A' + 60 CONTINUE +C +C *** END OF SUBROUTINE ISOINIT3 ******************************************* +C + END +C======================================================================= +C +C *** ISORROPIA CODE II +C *** SUBROUTINE INIT4 +C *** THIS SUBROUTINE INITIALIZES ALL GLOBAL VARIABLES FOR AMMONIUM, +C SODIUM, CHLORIDE, NITRATE, SULFATE, CALCIUM, POTASSIUM, MAGNESIUM +C AEROSOL SYSTEMS (SUBROUTINE ISRP4) +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE INIT4 (WI, RHI, TEMPI) + INCLUDE 'isrpia.inc' + DIMENSION WI(NCOMP) + REAL IC,GII,GI0,XX,LN10 + PARAMETER (LN10=2.3025851) +C +C *** SAVE INPUT VARIABLES IN COMMON BLOCK ****************************** +C + IF (IPROB.EQ.0) THEN ! FORWARD CALCULATION + DO 10 I=1,NCOMP + W(I) = MAX(WI(I), TINY) +10 CONTINUE + ELSE + DO 15 I=1,NCOMP ! REVERSE CALCULATION + WAER(I) = MAX(WI(I), TINY) + W(I) = ZERO +15 CONTINUE + ENDIF + RH = RHI + TEMP = TEMPI +C +C *** CALCULATE EQUILIBRIUM CONSTANTS *********************************** +C + XK1 = 1.015D-2 ! HSO4(aq) <==> H(aq) + SO4(aq) + XK21 = 57.639D0 ! NH3(g) <==> NH3(aq) + XK22 = 1.805D-5 ! NH3(aq) <==> NH4(aq) + OH(aq) + XK3 = 1.971D6 ! HCL(g) <==> H(aq) + CL(aq) + XK31 = 2.500e3 ! HCL(g) <==> HCL(aq) + XK4 = 2.511e6 ! HNO3(g) <==> H(aq) + NO3(aq) ! ISORR +C XK4 = 3.638e6 ! HNO3(g) <==> H(aq) + NO3(aq) ! SEQUIL + XK41 = 2.100e5 ! HNO3(g) <==> HNO3(aq) + XK5 = 0.4799D0 ! NA2SO4(s) <==> 2*NA(aq) + SO4(aq) + XK6 = 1.086D-16 ! NH4CL(s) <==> NH3(g) + HCL(g) + XK7 = 1.817D0 ! (NH4)2SO4(s) <==> 2*NH4(aq) + SO4(aq) + XK8 = 37.661D0 ! NACL(s) <==> NA(aq) + CL(aq) +C XK10 = 5.746D-17 ! NH4NO3(s) <==> NH3(g) + HNO3(g) ! ISORR + XK10 = 4.199D-17 ! NH4NO3(s) <==> NH3(g) + HNO3(g) ! (Mozurkewich, 1993) +C XK10 = 2.985e-17 ! NH4NO3(s) <==> NH3(g) + HNO3(g) ! SEQUIL + XK11 = 2.413D4 ! NAHSO4(s) <==> NA(aq) + HSO4(aq) + XK12 = 1.382D2 ! NH4HSO4(s) <==> NH4(aq) + HSO4(aq) + XK13 = 29.268D0 ! (NH4)3H(SO4)2(s) <==> 3*NH4(aq) + HSO4(aq) + SO4(aq) + XK14 = 22.05D0 ! NH4CL(s) <==> NH4(aq) + CL(aq) + XKW = 1.010D-14 ! H2O <==> H(aq) + OH(aq) + XK9 = 11.977D0 ! NANO3(s) <==> NA(aq) + NO3(aq) +CCC + XK15 = 6.067D5 ! CA(NO3)2(s) <==> CA(aq) + 2NO3(aq) + XK16 = 7.974D11 ! CACL2(s) <==> CA(aq) + 2CL(aq) + XK17 = 1.569D-2 ! K2SO4(s) <==> 2K(aq) + SO4(aq) + XK18 = 24.016 ! KHSO4(s) <==> K(aq) + HSO4(aq) + XK19 = 0.872 ! KNO3(s) <==> K(aq) + NO3(aq) + XK20 = 8.680 ! KCL(s) <==> K(aq) + CL(aq) + XK23 = 1.079D5 ! MGS04(s) <==> MG(aq) + SO4(aq) + XK24 = 2.507D15 ! MG(NO3)2(s) <==> MG(aq) + 2NO3(aq) + XK25 = 9.557D21 ! MGCL2(s) <==> MG(aq) + 2CL(aq) +C XK26 = 4.299D-7 ! CO2(aq) + H2O <==> HCO3(aq) + H(aq) +C XK27 = 4.678D-11 ! HCO3(aq) <==> CO3(aq) + H(aq) + +C + IF (INT(TEMP) .NE. 298) THEN ! FOR T != 298K or 298.15K + T0 = 298.15D0 + T0T = T0/TEMP + COEF= 1.0+LOG(T0T)-T0T + XK1 = XK1 *EXP( 8.85*(T0T-1.0) + 25.140*COEF) + XK21= XK21*EXP( 13.79*(T0T-1.0) - 5.393*COEF) + XK22= XK22*EXP( -1.50*(T0T-1.0) + 26.920*COEF) + XK3 = XK3 *EXP( 30.20*(T0T-1.0) + 19.910*COEF) + XK31= XK31*EXP( 30.20*(T0T-1.0) + 19.910*COEF) + XK4 = XK4 *EXP( 29.17*(T0T-1.0) + 16.830*COEF) !ISORR +C XK4 = XK4 *EXP( 29.47*(T0T-1.0) + 16.840*COEF) ! SEQUIL + XK41= XK41*EXP( 29.17*(T0T-1.0) + 16.830*COEF) + XK5 = XK5 *EXP( 0.98*(T0T-1.0) + 39.500*COEF) + XK6 = XK6 *EXP(-71.00*(T0T-1.0) + 2.400*COEF) + XK7 = XK7 *EXP( -2.65*(T0T-1.0) + 38.570*COEF) + XK8 = XK8 *EXP( -1.56*(T0T-1.0) + 16.900*COEF) + XK9 = XK9 *EXP( -8.22*(T0T-1.0) + 16.010*COEF) +C XK10= XK10*EXP(-74.38*(T0T-1.0) + 6.120*COEF) ! ISORR + XK10= XK10*EXP(-74.7351*(T0T-1.0) + 6.025*COEF) ! (Mozurkewich, 1993) +C XK10= XK10*EXP(-75.11*(T0T-1.0) + 13.460*COEF) ! SEQUIL + XK11= XK11*EXP( 0.79*(T0T-1.0) + 14.746*COEF) + XK12= XK12*EXP( -2.87*(T0T-1.0) + 15.830*COEF) + XK13= XK13*EXP( -5.19*(T0T-1.0) + 54.400*COEF) + XK14= XK14*EXP( 24.55*(T0T-1.0) + 16.900*COEF) + XKW = XKW *EXP(-22.52*(T0T-1.0) + 26.920*COEF) +CCC +C XK15= XK15 *EXP( .0*(T0T-1.0) + .0*COEF) +C XK16= XK16 *EXP( .0*(T0T-1.0) + .0*COEF) + XK17= XK17 *EXP(-9.585*(T0T-1.0) + 45.81*COEF) + XK18= XK18 *EXP(-8.423*(T0T-1.0) + 17.96*COEF) + XK19= XK19 *EXP(-14.08*(T0T-1.0) + 19.39*COEF) + XK20= XK20 *EXP(-6.902*(T0T-1.0) + 19.95*COEF) +C XK23= XK23 *EXP( .0*(T0T-1.0) + .0*COEF) +C XK24= XK24 *EXP( .0*(T0T-1.0) + .0*COEF) +C XK25= XK25 *EXP( .0*(T0T-1.0) + .0*COEF) +C XK26= XK26 *EXP(-3.0821*(T0T-1.0) + 31.8139*COEF) +C XK27= XK27 *EXP(-5.9908*(T0T-1.0) + 38.844*COEF) + + ENDIF + XK2 = XK21*XK22 + XK42 = XK4/XK41 + XK32 = XK3/XK31 +C +C *** CALCULATE DELIQUESCENCE RELATIVE HUMIDITIES (UNICOMPONENT) ******** +C + DRH2SO4 = ZERO + DRNH42S4 = 0.7997D0 + DRNH4HS4 = 0.4000D0 + DRLC = 0.6900D0 + DRNACL = 0.7528D0 + DRNANO3 = 0.7379D0 + DRNH4CL = 0.7710D0 + DRNH4NO3 = 0.6183D0 + DRNA2SO4 = 0.9300D0 + DRNAHSO4 = 0.5200D0 + DRCANO32 = 0.4906D0 + DRCACL2 = 0.2830D0 + DRK2SO4 = 0.9750D0 + DRKHSO4 = 0.8600D0 + DRKNO3 = 0.9248D0 + DRKCL = 0.8426D0 + DRMGSO4 = 0.8613D0 + DRMGNO32 = 0.5400D0 + DRMGCL2 = 0.3284D0 + IF (INT(TEMP) .NE. 298) THEN + T0 = 298.15D0 + TCF = 1.0/TEMP - 1.0/T0 + DRNACL = DRNACL *EXP( 25.*TCF) + DRNANO3 = DRNANO3 *EXP(304.*TCF) + DRNA2SO4 = DRNA2SO4*EXP( 80.*TCF) + DRNH4NO3 = DRNH4NO3*EXP(852.*TCF) + DRNH42S4 = DRNH42S4*EXP( 80.*TCF) + DRNH4HS4 = DRNH4HS4*EXP(384.*TCF) + DRLC = DRLC *EXP(186.*TCF) + DRNH4CL = DRNH4Cl *EXP(239.*TCF) + DRNAHSO4 = DRNAHSO4*EXP(-45.*TCF) +C DRCANO32 = DRCANO32*EXP(-430.5*TCF) + DRCANO32 = DRCANO32*EXP(509.4*TCF) ! KELLY & WEXLER (2005) FOR CANO32.4H20 +C DRCACL2 = DRCACL2 *EXP(-1121.*TCF) + DRCACL2 = DRCACL2 *EXP(551.1*TCF) ! KELLY & WEXLER (2005) FOR CACL2.6H20 + DRK2SO4 = DRK2SO4 *EXP(35.6*TCF) +C DRKHSO4 = DRKHSO4 *EXP( 0.*TCF) +C DRKNO3 = DRKNO3 *EXP( 0.*TCF) + DRKCL = DRKCL *EXP(159.*TCF) + DRMGSO4 = DRMGSO4 *EXP(-714.45*TCF) + DRMGNO32 = DRMGNO32*EXP(230.2*TCF) ! KELLY & WEXLER (2005) FOR MGNO32.6H20 +C DRMGCL2 = DRMGCL2 *EXP(-1860.*TCF) + DRMGCL2 = DRMGCL2 *EXP(42.23*TCF) ! KELLY & WEXLER (2005) FOR MGCL2.6H20 +C + ENDIF +C +C *** CALCULATE MUTUAL DELIQUESCENCE RELATIVE HUMIDITIES **************** +C + DRMLCAB = 0.378D0 ! (NH4)3H(SO4)2 & NH4HSO4 + DRMLCAS = 0.690D0 ! (NH4)3H(SO4)2 & (NH4)2SO4 + DRMASAN = 0.600D0 ! (NH4)2SO4 & NH4NO3 + DRMG1 = 0.460D0 ! (NH4)2SO4, NH4NO3, NA2SO4, NH4CL + DRMG2 = 0.691D0 ! (NH4)2SO4, NA2SO4, NH4CL + DRMG3 = 0.697D0 ! (NH4)2SO4, NA2SO4 + DRMH1 = 0.240D0 ! NA2SO4, NANO3, NACL, NH4NO3, NH4CL + DRMH2 = 0.596D0 ! NA2SO4, NANO3, NACL, NH4CL + DRMI1 = 0.240D0 ! LC, NAHSO4, NH4HSO4, NA2SO4, (NH4)2SO4 + DRMI2 = 0.363D0 ! LC, NAHSO4, NA2SO4, (NH4)2SO4 - NO DATA - + DRMI3 = 0.610D0 ! LC, NA2SO4, (NH4)2SO4 + DRMQ1 = 0.494D0 ! (NH4)2SO4, NH4NO3, NA2SO4 + DRMR1 = 0.663D0 ! NA2SO4, NANO3, NACL + DRMR2 = 0.735D0 ! NA2SO4, NACL + DRMR3 = 0.673D0 ! NANO3, NACL + DRMR4 = 0.694D0 ! NA2SO4, NACL, NH4CL + DRMR5 = 0.731D0 ! NA2SO4, NH4CL + DRMR6 = 0.596D0 ! NA2SO4, NANO3, NH4CL + DRMR7 = 0.380D0 ! NA2SO4, NANO3, NACL, NH4NO3 + DRMR8 = 0.380D0 ! NA2SO4, NACL, NH4NO3 + DRMR9 = 0.494D0 ! NA2SO4, NH4NO3 + DRMR10 = 0.476D0 ! NA2SO4, NANO3, NH4NO3 + DRMR11 = 0.340D0 ! NA2SO4, NACL, NH4NO3, NH4CL + DRMR12 = 0.460D0 ! NA2SO4, NH4NO3, NH4CL + DRMR13 = 0.438D0 ! NA2SO4, NANO3, NH4NO3, NH4CL +C + DRMO1 = 0.460D0 ! (NH4)2SO4, NH4NO3, NH4Cl, NA2SO4, K2SO4, MGSO4 + DRMO2 = 0.691D0 ! (NH4)2SO4, NH4Cl, NA2SO4, K2SO4, MGSO4 + DRMO3 = 0.697D0 ! (NH4)2SO4, NA2SO4, K2SO4, MGSO4 + DRML1 = 0.240D0 ! K2SO4, MGSO4, KHSO4, NH4HSO4, NAHSO4, (NH4)2SO4, NA2SO4, LC + DRML2 = 0.363D0 ! K2SO4, MGSO4, KHSO4, NAHSO4, (NH4)2SO4, NA2SO4, LC + DRML3 = 0.610D0 ! K2SO4, MGSO4, KHSO4, (NH4)2SO4, NA2SO4, LC + DRMM1 = 0.240D0 ! K2SO4, NA2SO4, MGSO4, NH4CL, NACL, NANO3, NH4NO3 + DRMM2 = 0.596D0 ! K2SO4, NA2SO4, MGSO4, NH4CL, NACL, NANO3 + DRMP1 = 0.200D0 ! CA(NO3)2, CACL2, K2SO4, KNO3, KCL, MGSO4, MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3, NH4CL + DRMP2 = 0.240D0 ! CA(NO3)2, K2SO4, KNO3, KCL, MGSO4, MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3, NH4CL + DRMP3 = 0.240D0 ! CA(NO3)2, K2SO4, KNO3, KCL, MGSO4, MG(NO3)2, NANO3, NACL, NH4NO3, NH4CL + DRMP4 = 0.240D0 ! K2SO4, KNO3, KCL, MGSO4, MG(NO3)2, NANO3, NACL, NH4NO3, NH4CL + DRMP5 = 0.240D0 ! K2SO4, KNO3, KCL, MGSO4, NANO3, NACL, NH4NO3, NH4CL +CC + DRMV1 = 0.494D0 ! (NH4)2SO4, NH4NO3, NA2SO4, K2SO4, MGSO4 +CC +CC +C DRMO1 = 0.1D0 ! (NH4)2SO4, NH4NO3, NH4Cl, NA2SO4, K2SO4, MGSO4 +C DRMO2 = 0.1D0 ! (NH4)2SO4, NH4Cl, NA2SO4, K2SO4, MGSO4 +C DRMO3 = 0.1D0 ! (NH4)2SO4, NA2SO4, K2SO4, MGSO4 +C DRML1 = 0.1D0 ! K2SO4, MGSO4, KHSO4, NH4HSO4, NAHSO4, (NH4)2SO4, NA2SO4, LC +C DRML2 = 0.1D0 ! K2SO4, MGSO4, KHSO4, NAHSO4, (NH4)2SO4, NA2SO4, LC +C DRML3 = 0.1D0 ! K2SO4, MGSO4, KHSO4, (NH4)2SO4, NA2SO4, LC +C DRMM1 = 0.1D0 ! K2SO4, NA2SO4, MGSO4, NH4CL, NACL, NANO3, NH4NO3 +C DRMM2 = 0.1D0 ! K2SO4, NA2SO4, MGSO4, NH4CL, NACL, NANO3 +C DRMP1 = 0.1D0 ! CA(NO3)2, CACL2, K2SO4, KNO3, KCL, MGSO4, MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3, NH4CL +C DRMP2 = 0.1D0 ! CA(NO3)2, K2SO4, KNO3, KCL, MGSO4, MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3, NH4CL +C DRMP3 = 0.1D0 ! CA(NO3)2, K2SO4, KNO3, KCL, MGSO4, MG(NO3)2, NANO3, NACL, NH4NO3, NH4CL +C DRMP4 = 0.1D0 ! K2SO4, KNO3, KCL, MGSO4, MG(NO3)2, NANO3, NACL, NH4NO3, NH4CL +C DRMP5 = 0.1D0 ! K2SO4, KNO3, KCL, MGSO4, NANO3, NACL, NH4NO3, NH4CL +CC +C DRMV1 = 0.1D0 ! (NH4)2SO4, NH4NO3, NA2SO4, K2SO4, MGSO4 +C +CCC IF (INT(TEMP) .NE. 298) THEN +CCC T0 = 298.15d0 +CCC TCF = 1.0/TEMP - 1.0/T0 +CCC DRMLCAB = DRMLCAB*EXP( 507.506*TCF) +CCC DRMLCAS = DRMLCAS*EXP( 133.865*TCF) +CCC DRMASAN = DRMASAN*EXP(1269.068*TCF) +CCC DRMG1 = DRMG1 *EXP( 572.207*TCF) +CCC DRMG2 = DRMG2 *EXP( 58.166*TCF) +CCC DRMG3 = DRMG3 *EXP( 22.253*TCF) +CCC DRMH1 = DRMH1 *EXP(2116.542*TCF) +CCC DRMH2 = DRMH2 *EXP( 650.549*TCF) +CCC DRMI1 = DRMI1 *EXP( 565.743*TCF) +CCC DRMI2 = DRMI2 *EXP( 91.745*TCF) +CCC DRMI3 = DRMI3 *EXP( 161.272*TCF) +CCC DRMQ1 = DRMQ1 *EXP(1616.621*TCF) +CCC DRMR1 = DRMR1 *EXP( 292.564*TCF) +CCC DRMR2 = DRMR2 *EXP( 14.587*TCF) +CCC DRMR3 = DRMR3 *EXP( 307.907*TCF) +CCC DRMR4 = DRMR4 *EXP( 97.605*TCF) +CCC DRMR5 = DRMR5 *EXP( 98.523*TCF) +CCC DRMR6 = DRMR6 *EXP( 465.500*TCF) +CCC DRMR7 = DRMR7 *EXP( 324.425*TCF) +CCC DRMR8 = DRMR8 *EXP(2660.184*TCF) +CCC DRMR9 = DRMR9 *EXP(1617.178*TCF) +CCC DRMR10 = DRMR10 *EXP(1745.226*TCF) +CCC DRMR11 = DRMR11 *EXP(3691.328*TCF) +CCC DRMR12 = DRMR12 *EXP(1836.842*TCF) +CCC DRMR13 = DRMR13 *EXP(1967.938*TCF) +CCC ENDIF +C +C *** LIQUID PHASE ****************************************************** +C + CHNO3 = ZERO + CHCL = ZERO + CH2SO4 = ZERO + COH = ZERO + WATER = TINY +C + DO 20 I=1,NPAIR + MOLALR(I)=ZERO + GAMA(I) =0.1 + GAMIN(I) =GREAT + GAMOU(I) =GREAT + M0(I) =1d5 + 20 CONTINUE +C + DO 30 I=1,NPAIR + GAMA(I) = 0.1d0 + 30 CONTINUE +C + DO 40 I=1,NIONS + MOLAL(I)=ZERO +40 CONTINUE + COH = ZERO +C + DO 50 I=1,NGASAQ + GASAQ(I)=ZERO +50 CONTINUE +C +C *** SOLID PHASE ******************************************************* +C + CNH42S4= ZERO + CNH4HS4= ZERO + CNACL = ZERO + CNA2SO4= ZERO + CNANO3 = ZERO + CNH4NO3= ZERO + CNH4CL = ZERO + CNAHSO4= ZERO + CLC = ZERO + CCASO4 = ZERO + CCANO32= ZERO + CCACL2 = ZERO + CK2SO4 = ZERO + CKHSO4 = ZERO + CKNO3 = ZERO + CKCL = ZERO + CMGSO4 = ZERO + CMGNO32= ZERO + CMGCL2 = ZERO +C +C *** GAS PHASE ********************************************************* +C + GNH3 = ZERO + GHNO3 = ZERO + GHCL = ZERO +C +C *** CALCULATE ZSR PARAMETERS ****************************************** +C + IRH = MIN (INT(RH*NZSR+0.5),NZSR) ! Position in ZSR arrays + IRH = MAX (IRH, 1) +C + M0(01) = AWSC(IRH) ! NACl +C IF (M0(01) .LT. 100.0) THEN +C IC = M0(01) +C CALL KMTAB(IC,298.0, GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),GII,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(01) = M0(01)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(02) = AWSS(IRH) ! (NA)2SO4 +C IF (M0(02) .LT. 100.0) THEN +C IC = 3.0*M0(02) +C CALL KMTAB(IC,298.0, XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,GII,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(02) = M0(02)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(03) = AWSN(IRH) ! NANO3 +C IF (M0(03) .LT. 100.0) THEN +C IC = M0(03) +C CALL KMTAB(IC,298.0, XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,GII,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(03) = M0(03)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(04) = AWAS(IRH) ! (NH4)2SO4 +C IF (M0(04) .LT. 100.0) THEN +C IC = 3.0*M0(04) +C CALL KMTAB(IC,298.0, XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,GII,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(04) = M0(04)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(05) = AWAN(IRH) ! NH4NO3 +C IF (M0(05) .LT. 100.0) THEN +C IC = M0(05) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,GII,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(05) = M0(05)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(06) = AWAC(IRH) ! NH4CL +C IF (M0(06) .LT. 100.0) THEN +C IC = M0(06) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,GII,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(06) = M0(06)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(07) = AWSA(IRH) ! 2H-SO4 +C IF (M0(07) .LT. 100.0) THEN +C IC = 3.0*M0(07) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,GII,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(07) = M0(07)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(08) = AWSA(IRH) ! H-HSO4 +CCC IF (M0(08) .LT. 100.0) THEN ! These are redundant, because M0(8) is not used +CCC IC = M0(08) +CCC CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX) +CCC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX,XX) +CCCCCC CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,GII,XX,XX,XX,XX) +CCC M0(08) = M0(08)*EXP(LN10*(GI0-GII)) +CCC ENDIF +C + M0(09) = AWAB(IRH) ! NH4HSO4 +C IF (M0(09) .LT. 100.0) THEN +C IC = M0(09) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,GI0,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,GII,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(09) = M0(09)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(12) = AWSB(IRH) ! NAHSO4 +C IF (M0(12) .LT. 100.0) THEN +C IC = M0(12) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,GI0, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,GII, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(12) = M0(12)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(13) = AWLC(IRH) ! (NH4)3H(SO4)2 +C IF (M0(13) .LT. 100.0) THEN +C IC = 4.0*M0(13) +C CALL KMTAB(IC,298.0, XX,XX,XX,GI0,XX,XX,XX,XX,GII,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C G130 = 0.2*(3.0*GI0+2.0*GII) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,GI0,XX,XX,XX,XX,GII,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,XX) +C G13I = 0.2*(3.0*GI0+2.0*GII) +C M0(13) = M0(13)*EXP(LN10*SNGL(G130-G13I)) +C ENDIF +C + M0(15) = AWCN(IRH) ! CA(NO3)2 +C IF (M0(15) .LT. 100.0) THEN +C IC = M0(15) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & GI0,XX,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & GII,XX,XX,XX,XX,XX,XX,XX,XX) +C M0(15) = M0(15)*EXP(LN10*(GI0-GII)) +C ENDIF +CC + M0(16) = AWCC(IRH) ! CACl2 +C IF (M0(16) .LT. 100.0) THEN +C IC = M0(16) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,GI0,XX,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,GII,XX,XX,XX,XX,XX,XX,XX) +C M0(16) = M0(16)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(17) = AWPS(IRH) ! K2SO4 +C IF (M0(17) .LT. 100.0) THEN +C IC = M0(17) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,GI0,XX,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,GII,XX,XX,XX,XX,XX,XX) +C M0(17) = M0(17)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(18) = AWPB(IRH) ! KHSO4 +C IF (M0(18) .LT. 100.0) THEN +C IC = M0(18) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,GI0,XX,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,GII,XX,XX,XX,XX,XX) +C M0(18) = M0(18)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(19) = AWPN(IRH) ! KNO3 +C IF (M0(19) .LT. 100.0) THEN +C IC = M0(19) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,GI0,XX,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,GII,XX,XX,XX,XX) +C M0(19) = M0(19)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(20) = AWPC(IRH) ! KCl +C IF (M0(20) .LT. 100.0) THEN +C IC = M0(20) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,GI0,XX,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,GII,XX,XX,XX) +C M0(20) = M0(20)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(21) = AWMS(IRH) ! MGSO4 +C IF (M0(21) .LT. 100.0) THEN +C IC = M0(21) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,GI0,XX,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,GII,XX,XX) +C M0(21) = M0(21)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(22) = AWMN(IRH) ! MG(NO3)2 +C IF (M0(22) .LT. 100.0) THEN +C IC = M0(22) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,GI0,XX) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,GII,XX) +C M0(22) = M0(22)*EXP(LN10*(GI0-GII)) +C ENDIF +C + M0(23) = AWMC(IRH) ! MGCL2 +C IF (M0(23) .LT. 100.0) THEN +C IC = M0(23) +C CALL KMTAB(IC,298.0, XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,GI0) +C CALL KMTAB(IC,SNGL(TEMP),XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX,XX, +C & XX,XX,XX,XX,XX,XX,XX,XX,GII) +C M0(23) = M0(23)*EXP(LN10*(GI0-GII)) +C ENDIF +C +C *** OTHER INITIALIZATIONS ********************************************* +C + ICLACT = 0 + CALAOU = .TRUE. + CALAIN = .TRUE. + FRST = .TRUE. + SCASE = '??' + SULRATW = 2.D0 + SO4RAT = 2.D0 + CRNARAT = 2.D0 + CRRAT = 2.D0 + NOFER = 0 + STKOFL =.FALSE. + DO 60 I=1,NERRMX + ERRSTK(I) =-999 + ERRMSG(I) = 'MESSAGE N/A' + 60 CONTINUE +C +C *** END OF SUBROUTINE INIT4 ******************************************* +C + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE ADJUST +C *** ADJUSTS FOR MASS BALANCE BETWEEN VOLATILE SPECIES AND SULFATE +C FIRST CALCULATE THE EXCESS OF EACH PRECURSOR, AND IF IT EXISTS, THEN +C ADJUST SEQUENTIALY AEROSOL PHASE SPECIES WHICH CONTAIN THE EXCESS +C PRECURSOR. +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE ADJUST (WI) + INCLUDE 'isrpia.inc' + DOUBLE PRECISION WI(*) +C +C *** FOR AMMONIUM ***************************************************** +C + IF (IPROB.EQ.0) THEN ! Calculate excess (solution - input) + EXNH4 = GNH3 + MOLAL(3) + CNH4CL + CNH4NO3 + CNH4HS4 + & + 2D0*CNH42S4 + 3D0*CLC + & -WI(3) + ELSE + EXNH4 = MOLAL(3) + CNH4CL + CNH4NO3 + CNH4HS4 + 2D0*CNH42S4 + & + 3D0*CLC + & -WI(3) + + ENDIF + EXNH4 = MAX(EXNH4,ZERO) + IF (EXNH4.LT.TINY) GOTO 20 ! No excess NH4, go to next precursor +C + IF (MOLAL(3).GT.EXNH4) THEN ! Adjust aqueous phase NH4 + MOLAL(3) = MOLAL(3) - EXNH4 + GOTO 20 + ELSE + EXNH4 = EXNH4 - MOLAL(3) + MOLAL(3) = ZERO + ENDIF +C + IF (CNH4CL.GT.EXNH4) THEN ! Adjust NH4Cl(s) + CNH4CL = CNH4CL - EXNH4 ! more solid than excess + GHCL = GHCL + EXNH4 ! evaporate Cl to gas phase + GOTO 20 + ELSE ! less solid than excess + GHCL = GHCL + CNH4CL ! evaporate into gas phase + EXNH4 = EXNH4 - CNH4CL ! reduce excess + CNH4CL = ZERO ! zero salt concentration + ENDIF +C + IF (CNH4NO3.GT.EXNH4) THEN ! Adjust NH4NO3(s) + CNH4NO3 = CNH4NO3- EXNH4 ! more solid than excess + GHNO3 = GHNO3 + EXNH4 ! evaporate NO3 to gas phase + GOTO 20 + ELSE ! less solid than excess + GHNO3 = GHNO3 + CNH4NO3! evaporate into gas phase + EXNH4 = EXNH4 - CNH4NO3! reduce excess + CNH4NO3 = ZERO ! zero salt concentration + ENDIF +C + IF (CLC.GT.3d0*EXNH4) THEN ! Adjust (NH4)3H(SO4)2(s) + CLC = CLC - EXNH4/3d0 ! more solid than excess + GOTO 20 + ELSE ! less solid than excess + EXNH4 = EXNH4 - 3d0*CLC ! reduce excess + CLC = ZERO ! zero salt concentration + ENDIF +C + IF (CNH4HS4.GT.EXNH4) THEN ! Adjust NH4HSO4(s) + CNH4HS4 = CNH4HS4- EXNH4 ! more solid than excess + GOTO 20 + ELSE ! less solid than excess + EXNH4 = EXNH4 - CNH4HS4! reduce excess + CNH4HS4 = ZERO ! zero salt concentration + ENDIF +C + IF (CNH42S4.GT.EXNH4) THEN ! Adjust (NH4)2SO4(s) + CNH42S4 = CNH42S4- EXNH4 ! more solid than excess + GOTO 20 + ELSE ! less solid than excess + EXNH4 = EXNH4 - CNH42S4! reduce excess + CNH42S4 = ZERO ! zero salt concentration + ENDIF +C +C *** FOR NITRATE ****************************************************** +C + 20 IF (IPROB.EQ.0) THEN ! Calculate excess (solution - input) + EXNO3 = GHNO3 + MOLAL(7) + CNH4NO3 + & -WI(4) + ELSE + EXNO3 = MOLAL(7) + CNH4NO3 + & -WI(4) + ENDIF + EXNO3 = MAX(EXNO3,ZERO) + IF (EXNO3.LT.TINY) GOTO 30 ! No excess NO3, go to next precursor +C + IF (MOLAL(7).GT.EXNO3) THEN ! Adjust aqueous phase NO3 + MOLAL(7) = MOLAL(7) - EXNO3 + GOTO 30 + ELSE + EXNO3 = EXNO3 - MOLAL(7) + MOLAL(7) = ZERO + ENDIF +C + IF (CNH4NO3.GT.EXNO3) THEN ! Adjust NH4NO3(s) + CNH4NO3 = CNH4NO3- EXNO3 ! more solid than excess + GNH3 = GNH3 + EXNO3 ! evaporate NO3 to gas phase + GOTO 30 + ELSE ! less solid than excess + GNH3 = GNH3 + CNH4NO3! evaporate into gas phase + EXNO3 = EXNO3 - CNH4NO3! reduce excess + CNH4NO3 = ZERO ! zero salt concentration + ENDIF +C +C *** FOR CHLORIDE ***************************************************** +C + 30 IF (IPROB.EQ.0) THEN ! Calculate excess (solution - input) + EXCl = GHCL + MOLAL(4) + CNH4CL + & -WI(5) + ELSE + EXCl = MOLAL(4) + CNH4CL + & -WI(5) + ENDIF + EXCl = MAX(EXCl,ZERO) + IF (EXCl.LT.TINY) GOTO 40 ! No excess Cl, go to next precursor +C + IF (MOLAL(4).GT.EXCL) THEN ! Adjust aqueous phase Cl + MOLAL(4) = MOLAL(4) - EXCL + GOTO 40 + ELSE + EXCL = EXCL - MOLAL(4) + MOLAL(4) = ZERO + ENDIF +C + IF (CNH4CL.GT.EXCL) THEN ! Adjust NH4Cl(s) + CNH4CL = CNH4CL - EXCL ! more solid than excess + GHCL = GHCL + EXCL ! evaporate Cl to gas phase + GOTO 40 + ELSE ! less solid than excess + GHCL = GHCL + CNH4CL ! evaporate into gas phase + EXCL = EXCL - CNH4CL ! reduce excess + CNH4CL = ZERO ! zero salt concentration + ENDIF +C +C *** FOR SULFATE ****************************************************** +C + 40 EXS4 = MOLAL(5) + MOLAL(6) + 2.d0*CLC + CNH42S4 + CNH4HS4 + + & CNA2SO4 + CNAHSO4 - WI(2) + EXS4 = MAX(EXS4,ZERO) ! Calculate excess (solution - input) + IF (EXS4.LT.TINY) GOTO 50 ! No excess SO4, return +C + IF (MOLAL(6).GT.EXS4) THEN ! Adjust aqueous phase HSO4 + MOLAL(6) = MOLAL(6) - EXS4 + GOTO 50 + ELSE + EXS4 = EXS4 - MOLAL(6) + MOLAL(6) = ZERO + ENDIF +C + IF (MOLAL(5).GT.EXS4) THEN ! Adjust aqueous phase SO4 + MOLAL(5) = MOLAL(5) - EXS4 + GOTO 50 + ELSE + EXS4 = EXS4 - MOLAL(5) + MOLAL(5) = ZERO + ENDIF +C + IF (CLC.GT.2d0*EXS4) THEN ! Adjust (NH4)3H(SO4)2(s) + CLC = CLC - EXS4/2d0 ! more solid than excess + GNH3 = GNH3 +1.5d0*EXS4! evaporate NH3 to gas phase + GOTO 50 + ELSE ! less solid than excess + GNH3 = GNH3 + 1.5d0*CLC! evaporate NH3 to gas phase + EXS4 = EXS4 - 2d0*CLC ! reduce excess + CLC = ZERO ! zero salt concentration + ENDIF +C + IF (CNH4HS4.GT.EXS4) THEN ! Adjust NH4HSO4(s) + CNH4HS4 = CNH4HS4 - EXS4 ! more solid than excess + GNH3 = GNH3 + EXS4 ! evaporate NH3 to gas phase + GOTO 50 + ELSE ! less solid than excess + GNH3 = GNH3 + CNH4HS4 ! evaporate NH3 to gas phase + EXS4 = EXS4 - CNH4HS4 ! reduce excess + CNH4HS4 = ZERO ! zero salt concentration + ENDIF +C + IF (CNH42S4.GT.EXS4) THEN ! Adjust (NH4)2SO4(s) + CNH42S4 = CNH42S4- EXS4 ! more solid than excess + GNH3 = GNH3 + 2.d0*EXS4! evaporate NH3 to gas phase + GOTO 50 + ELSE ! less solid than excess + GNH3 = GNH3+2.d0*CNH42S4 ! evaporate NH3 to gas phase + EXS4 = EXS4 - CNH42S4 ! reduce excess + CNH42S4 = ZERO ! zero salt concentration + ENDIF +C +C *** RETURN ********************************************************** +C + 50 RETURN + END + +C======================================================================= +C +C *** ISORROPIA CODE +C *** FUNCTION GETASR +C *** CALCULATES THE LIMITING NH4+/SO4 RATIO OF A SULFATE POOR SYSTEM +C (i.e. SULFATE RATIO = 2.0) FOR GIVEN SO4 LEVEL AND RH +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + DOUBLE PRECISION FUNCTION GETASR (SO4I, RHI) + PARAMETER (NSO4S=14, NRHS=20, NASRD=NSO4S*NRHS) + COMMON /ASRC/ ASRAT(NASRD), ASSO4(NSO4S) + DOUBLE PRECISION SO4I, RHI +CCC +CCC *** SOLVE USING FULL COMPUTATIONS, NOT LOOK-UP TABLES ************** +CCC +CCC W(2) = WAER(2) +CCC W(3) = WAER(2)*2.0001D0 +CCC CALL CALCA2 +CCC SULRATW = MOLAL(3)/WAER(2) +CCC CALL INIT1 (WI, RHI, TEMPI) ! Re-initialize COMMON BLOCK +C +C *** CALCULATE INDICES ************************************************ +C + RAT = SO4I/1.E-9 + A1 = INT(ALOG10(RAT)) ! Magnitude of RAT + IA1 = INT(RAT/2.5/10.0**A1) +C + INDS = 4.0*A1 + MIN(IA1,4) + INDS = MIN(MAX(0, INDS), NSO4S-1) + 1 ! SO4 component of IPOS +C + INDR = INT(99.0-RHI*100.0) + 1 + INDR = MIN(MAX(1, INDR), NRHS) ! RH component of IPOS +C +C *** GET VALUE AND RETURN ********************************************* +C + INDSL = INDS + INDSH = MIN(INDSL+1, NSO4S) + IPOSL = (INDSL-1)*NRHS + INDR ! Low position in array + IPOSH = (INDSH-1)*NRHS + INDR ! High position in array +C + WF = (SO4I-ASSO4(INDSL))/(ASSO4(INDSH)-ASSO4(INDSL) + 1e-7) + WF = MIN(MAX(WF, 0.0), 1.0) +C + GETASR = WF*ASRAT(IPOSH) + (1.0-WF)*ASRAT(IPOSL) +C +C *** END OF FUNCTION GETASR ******************************************* +C + RETURN + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** BLOCK DATA AERSR +C *** CONTAINS DATA FOR AEROSOL SULFATE RATIO ARRAY NEEDED IN FUNCTION +C GETASR +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + BLOCK DATA AERSR + PARAMETER (NSO4S=14, NRHS=20, NASRD=NSO4S*NRHS) + COMMON /ASRC/ ASRAT(NASRD), ASSO4(NSO4S) +C + DATA ASSO4/1.0E-9, 2.5E-9, 5.0E-9, 7.5E-9, 1.0E-8, + & 2.5E-8, 5.0E-8, 7.5E-8, 1.0E-7, 2.5E-7, + & 5.0E-7, 7.5E-7, 1.0E-6, 5.0E-6/ +C + DATA (ASRAT(I), I=1,280)/ + & 1.020464, 0.9998130, 0.9960167, 0.9984423, 1.004004, + & 1.010885, 1.018356, 1.026726, 1.034268, 1.043846, + & 1.052933, 1.062230, 1.062213, 1.080050, 1.088350, + & 1.096603, 1.104289, 1.111745, 1.094662, 1.121594, + & 1.268909, 1.242444, 1.233815, 1.232088, 1.234020, + & 1.238068, 1.243455, 1.250636, 1.258734, 1.267543, + & 1.276948, 1.286642, 1.293337, 1.305592, 1.314726, + & 1.323463, 1.333258, 1.343604, 1.344793, 1.355571, + & 1.431463, 1.405204, 1.395791, 1.393190, 1.394403, + & 1.398107, 1.403811, 1.411744, 1.420560, 1.429990, + & 1.439742, 1.449507, 1.458986, 1.468403, 1.477394, + & 1.487373, 1.495385, 1.503854, 1.512281, 1.520394, + & 1.514464, 1.489699, 1.480686, 1.478187, 1.479446, + & 1.483310, 1.489316, 1.497517, 1.506501, 1.515816, + & 1.524724, 1.533950, 1.542758, 1.551730, 1.559587, + & 1.568343, 1.575610, 1.583140, 1.590440, 1.596481, + & 1.567743, 1.544426, 1.535928, 1.533645, 1.535016, + & 1.539003, 1.545124, 1.553283, 1.561886, 1.570530, + & 1.579234, 1.587813, 1.595956, 1.603901, 1.611349, + & 1.618833, 1.625819, 1.632543, 1.639032, 1.645276, + & 1.707390, 1.689553, 1.683198, 1.681810, 1.683490, + & 1.687477, 1.693148, 1.700084, 1.706917, 1.713507, + & 1.719952, 1.726190, 1.731985, 1.737544, 1.742673, + & 1.747756, 1.752431, 1.756890, 1.761141, 1.765190, + & 1.785657, 1.771851, 1.767063, 1.766229, 1.767901, + & 1.771455, 1.776223, 1.781769, 1.787065, 1.792081, + & 1.796922, 1.801561, 1.805832, 1.809896, 1.813622, + & 1.817292, 1.820651, 1.823841, 1.826871, 1.829745, + & 1.822215, 1.810497, 1.806496, 1.805898, 1.807480, + & 1.810684, 1.814860, 1.819613, 1.824093, 1.828306, + & 1.832352, 1.836209, 1.839748, 1.843105, 1.846175, + & 1.849192, 1.851948, 1.854574, 1.857038, 1.859387, + & 1.844588, 1.834208, 1.830701, 1.830233, 1.831727, + & 1.834665, 1.838429, 1.842658, 1.846615, 1.850321, + & 1.853869, 1.857243, 1.860332, 1.863257, 1.865928, + & 1.868550, 1.870942, 1.873208, 1.875355, 1.877389, + & 1.899556, 1.892637, 1.890367, 1.890165, 1.891317, + & 1.893436, 1.896036, 1.898872, 1.901485, 1.903908, + & 1.906212, 1.908391, 1.910375, 1.912248, 1.913952, + & 1.915621, 1.917140, 1.918576, 1.919934, 1.921220, + & 1.928264, 1.923245, 1.921625, 1.921523, 1.922421, + & 1.924016, 1.925931, 1.927991, 1.929875, 1.931614, + & 1.933262, 1.934816, 1.936229, 1.937560, 1.938769, + & 1.939951, 1.941026, 1.942042, 1.943003, 1.943911, + & 1.941205, 1.937060, 1.935734, 1.935666, 1.936430, + & 1.937769, 1.939359, 1.941061, 1.942612, 1.944041, + & 1.945393, 1.946666, 1.947823, 1.948911, 1.949900, + & 1.950866, 1.951744, 1.952574, 1.953358, 1.954099, + & 1.948985, 1.945372, 1.944221, 1.944171, 1.944850, + & 1.946027, 1.947419, 1.948902, 1.950251, 1.951494, + & 1.952668, 1.953773, 1.954776, 1.955719, 1.956576, + & 1.957413, 1.958174, 1.958892, 1.959571, 1.960213, + & 1.977193, 1.975540, 1.975023, 1.975015, 1.975346, + & 1.975903, 1.976547, 1.977225, 1.977838, 1.978401, + & 1.978930, 1.979428, 1.979879, 1.980302, 1.980686, + & 1.981060, 1.981401, 1.981722, 1.982025, 1.982312/ +C +C *** END OF BLOCK DATA AERSR ****************************************** +C + END + +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCHA +C *** CALCULATES CHLORIDES SPECIATION +C +C HYDROCHLORIC ACID IN THE LIQUID PHASE IS ASSUMED A MINOR SPECIES, +C AND DOES NOT SIGNIFICANTLY PERTURB THE HSO4-SO4 EQUILIBRIUM. THE +C HYDROCHLORIC ACID DISSOLVED IS CALCULATED FROM THE +C HCL(G) <-> (H+) + (CL-) +C EQUILIBRIUM, USING THE (H+) FROM THE SULFATES. +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCHA + INCLUDE 'isrpia.inc' + DOUBLE PRECISION KAPA +CC CHARACTER ERRINF*40 +C +C *** CALCULATE HCL DISSOLUTION ***************************************** +C + X = W(5) + DELT = 0.0d0 + IF (WATER.GT.TINY) THEN + KAPA = MOLAL(1) + ALFA = XK3*R*TEMP*(WATER/GAMA(11))**2.0 + DIAK = SQRT( (KAPA+ALFA)**2.0 + 4.0*ALFA*X) + DELT = 0.5*(-(KAPA+ALFA) + DIAK) +CC IF (DELT/KAPA.GT.0.1d0) THEN +CC WRITE (ERRINF,'(1PE10.3)') DELT/KAPA*100.0 +CC CALL PUSHERR (0033, ERRINF) +CC ENDIF + ENDIF +C +C *** CALCULATE HCL SPECIATION IN THE GAS PHASE ************************* +C + GHCL = MAX(X-DELT, 0.0d0) ! GAS HCL +C +C *** CALCULATE HCL SPECIATION IN THE LIQUID PHASE ********************** +C + MOLAL(4) = DELT ! CL- + MOLAL(1) = MOLAL(1) + DELT ! H+ +C + RETURN +C +C *** END OF SUBROUTINE CALCHA ****************************************** +C + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCHAP +C *** CALCULATES CHLORIDES SPECIATION +C +C HYDROCHLORIC ACID IN THE LIQUID PHASE IS ASSUMED A MINOR SPECIES, +C THAT DOES NOT SIGNIFICANTLY PERTURB THE HSO4-SO4 EQUILIBRIUM. +C THE HYDROCHLORIC ACID DISSOLVED IS CALCULATED FROM THE +C HCL(G) -> HCL(AQ) AND HCL(AQ) -> (H+) + (CL-) +C EQUILIBRIA, USING (H+) FROM THE SULFATES. +C +C THIS IS THE VERSION USED BY THE INVERSE PROBLEM SOVER +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCHAP + INCLUDE 'isrpia.inc' +C +C *** IS THERE A LIQUID PHASE? ****************************************** +C + IF (WATER.LE.TINY) RETURN +C +C *** CALCULATE HCL SPECIATION IN THE GAS PHASE ************************* +C + CALL CALCCLAQ (MOLAL(4), MOLAL(1), DELT) + ALFA = XK3*R*TEMP*(WATER/GAMA(11))**2.0 + GASAQ(3) = DELT + MOLAL(1) = MOLAL(1) - DELT + MOLAL(4) = MOLAL(4) - DELT + GHCL = MOLAL(1)*MOLAL(4)/ALFA +C + RETURN +C +C *** END OF SUBROUTINE CALCHAP ***************************************** +C + END + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCNA +C *** CALCULATES NITRATES SPECIATION +C +C NITRIC ACID IN THE LIQUID PHASE IS ASSUMED A MINOR SPECIES, THAT +C DOES NOT SIGNIFICANTLY PERTURB THE HSO4-SO4 EQUILIBRIUM. THE NITRIC +C ACID DISSOLVED IS CALCULATED FROM THE HNO3(G) -> (H+) + (NO3-) +C EQUILIBRIUM, USING THE (H+) FROM THE SULFATES. +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCNA + INCLUDE 'isrpia.inc' + DOUBLE PRECISION KAPA +CC CHARACTER ERRINF*40 +C +C *** CALCULATE HNO3 DISSOLUTION **************************************** +C + X = W(4) + DELT = 0.0d0 + IF (WATER.GT.TINY) THEN + KAPA = MOLAL(1) + ALFA = XK4*R*TEMP*(WATER/GAMA(10))**2.0 + DIAK = SQRT( (KAPA+ALFA)**2.0 + 4.0*ALFA*X) + DELT = 0.5*(-(KAPA+ALFA) + DIAK) +CC IF (DELT/KAPA.GT.0.1d0) THEN +CC WRITE (ERRINF,'(1PE10.3)') DELT/KAPA*100.0 +CC CALL PUSHERR (0019, ERRINF) ! WARNING ERROR: NO SOLUTION +CC ENDIF + ENDIF +C +C *** CALCULATE HNO3 SPECIATION IN THE GAS PHASE ************************ +C + GHNO3 = MAX(X-DELT, 0.0d0) ! GAS HNO3 +C +C *** CALCULATE HNO3 SPECIATION IN THE LIQUID PHASE ********************* +C + MOLAL(7) = DELT ! NO3- + MOLAL(1) = MOLAL(1) + DELT ! H+ +C + RETURN +C +C *** END OF SUBROUTINE CALCNA ****************************************** +C + END + + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCNAP +C *** CALCULATES NITRATES SPECIATION +C +C NITRIC ACID IN THE LIQUID PHASE IS ASSUMED A MINOR SPECIES, THAT +C DOES NOT SIGNIFICANTLY PERTURB THE HSO4-SO4 EQUILIBRIUM. THE NITRIC +C ACID DISSOLVED IS CALCULATED FROM THE HNO3(G) -> HNO3(AQ) AND +C HNO3(AQ) -> (H+) + (CL-) EQUILIBRIA, USING (H+) FROM THE SULFATES. +C +C THIS IS THE VERSION USED BY THE INVERSE PROBLEM SOVER +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCNAP + INCLUDE 'isrpia.inc' +C +C *** IS THERE A LIQUID PHASE? ****************************************** +C + IF (WATER.LE.TINY) RETURN +C +C *** CALCULATE HNO3 SPECIATION IN THE GAS PHASE ************************ +C + CALL CALCNIAQ (MOLAL(7), MOLAL(1), DELT) + ALFA = XK4*R*TEMP*(WATER/GAMA(10))**2.0 + GASAQ(3) = DELT + MOLAL(1) = MOLAL(1) - DELT + MOLAL(7) = MOLAL(7) - DELT + GHNO3 = MOLAL(1)*MOLAL(7)/ALFA + + write (*,*) ALFA, MOLAL(1), MOLAL(7), GHNO3, DELT +C + RETURN +C +C *** END OF SUBROUTINE CALCNAP ***************************************** +C + END + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCNH3 +C *** CALCULATES AMMONIA IN GAS PHASE +C +C AMMONIA IN THE GAS PHASE IS ASSUMED A MINOR SPECIES, THAT +C DOES NOT SIGNIFICANTLY PERTURB THE AEROSOL EQUILIBRIUM. +C AMMONIA GAS IS CALCULATED FROM THE NH3(g) + (H+)(l) <==> (NH4+)(l) +C EQUILIBRIUM, USING (H+), (NH4+) FROM THE AEROSOL SOLUTION. +C +C THIS IS THE VERSION USED BY THE DIRECT PROBLEM +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCNH3 + INCLUDE 'isrpia.inc' +C +C *** IS THERE A LIQUID PHASE? ****************************************** +C + IF (WATER.LE.TINY) RETURN +C +C *** CALCULATE NH3 SUBLIMATION ***************************************** +C + A1 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0 + CHI1 = MOLAL(3) + CHI2 = MOLAL(1) +C + BB =(CHI2 + ONE/A1) ! a=1; b!=1; c!=1 + CC =-CHI1/A1 + DIAK = SQRT(BB*BB - 4.D0*CC) ! Always > 0 + PSI = 0.5*(-BB + DIAK) ! One positive root + PSI = MAX(TINY, MIN(PSI,CHI1))! Constrict in acceptible range +C +C *** CALCULATE NH3 SPECIATION IN THE GAS PHASE ************************* +C + GNH3 = PSI ! GAS HNO3 +C +C *** CALCULATE NH3 AFFECT IN THE LIQUID PHASE ************************** +C + MOLAL(3) = CHI1 - PSI ! NH4+ + MOLAL(1) = CHI2 + PSI ! H+ +C + RETURN +C +C *** END OF SUBROUTINE CALCNH3 ***************************************** +C + END + + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCNH3P +C *** CALCULATES AMMONIA IN GAS PHASE +C +C AMMONIA GAS IS CALCULATED FROM THE NH3(g) + (H+)(l) <==> (NH4+)(l) +C EQUILIBRIUM, USING (H+), (NH4+) FROM THE AEROSOL SOLUTION. +C +C THIS IS THE VERSION USED BY THE INVERSE PROBLEM SOLVER +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCNH3P + INCLUDE 'isrpia.inc' +C +C *** IS THERE A LIQUID PHASE? ****************************************** +C + IF (WATER.LE.TINY) RETURN +C +C *** CALCULATE NH3 GAS PHASE CONCENTRATION ***************************** +C + A1 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2.0 + GNH3 = MOLAL(3)/MOLAL(1)/A1 +C + RETURN +C +C *** END OF SUBROUTINE CALCNH3P **************************************** +C + END + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCNHA +C +C THIS SUBROUTINE CALCULATES THE DISSOLUTION OF HCL, HNO3 AT +C THE PRESENCE OF (H,SO4). HCL, HNO3 ARE CONSIDERED MINOR SPECIES, +C THAT DO NOT SIGNIFICANTLY AFFECT THE EQUILIBRIUM POINT. +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCNHA + INCLUDE 'isrpia.inc' + DOUBLE PRECISION M1, M2, M3 + CHARACTER ERRINF*40 +C +C *** SPECIAL CASE; WATER=ZERO ****************************************** +C + IF (WATER.LE.TINY) THEN + GOTO 55 +C +C *** SPECIAL CASE; HCL=HNO3=ZERO *************************************** +C + ELSEIF (W(5).LE.TINY .AND. W(4).LE.TINY) THEN + GOTO 60 +C +C *** SPECIAL CASE; HCL=ZERO ******************************************** +C + ELSE IF (W(5).LE.TINY) THEN + CALL CALCNA ! CALL HNO3 DISSOLUTION ROUTINE + GOTO 60 +C +C *** SPECIAL CASE; HNO3=ZERO ******************************************* +C + ELSE IF (W(4).LE.TINY) THEN + CALL CALCHA ! CALL HCL DISSOLUTION ROUTINE + GOTO 60 + ENDIF +C +C *** CALCULATE EQUILIBRIUM CONSTANTS *********************************** +C + A3 = XK4*R*TEMP*(WATER/GAMA(10))**2.0 ! HNO3 + A4 = XK3*R*TEMP*(WATER/GAMA(11))**2.0 ! HCL +C +C *** CALCULATE CUBIC EQUATION COEFFICIENTS ***************************** +C + DELCL = ZERO + DELNO = ZERO +C + OMEGA = MOLAL(1) ! H+ + CHI3 = W(4) ! HNO3 + CHI4 = W(5) ! HCL +C + C1 = A3*CHI3 + C2 = A4*CHI4 + C3 = A3 - A4 +C + M1 = (C1 + C2 + (OMEGA+A4)*C3)/C3 + M2 = ((OMEGA+A4)*C2 - A4*C3*CHI4)/C3 + M3 =-A4*C2*CHI4/C3 +C +C *** CALCULATE ROOTS *************************************************** +C + CALL POLY3 (M1, M2, M3, DELCL, ISLV) ! HCL DISSOLUTION + IF (ISLV.NE.0) THEN + DELCL = TINY ! TINY AMOUNTS OF HCL ASSUMED WHEN NO ROOT + WRITE (ERRINF,'(1PE8.1)') TINY + CALL PUSHERR (0022, ERRINF) ! WARNING ERROR: NO SOLUTION + ENDIF + DELCL = MIN(DELCL, CHI4) +C + DELNO = C1*DELCL/(C2 + C3*DELCL) + DELNO = MIN(DELNO, CHI3) +C + IF (DELCL.LT.ZERO .OR. DELNO.LT.ZERO .OR. + & DELCL.GT.CHI4 .OR. DELNO.GT.CHI3 ) THEN + DELCL = TINY ! TINY AMOUNTS OF HCL ASSUMED WHEN NO ROOT + DELNO = TINY + WRITE (ERRINF,'(1PE8.1)') TINY + CALL PUSHERR (0022, ERRINF) ! WARNING ERROR: NO SOLUTION + ENDIF +CCC +CCC *** COMPARE DELTA TO TOTAL H+ ; ESTIMATE EFFECT TO HSO4 *************** +CCC +CC IF ((DELCL+DELNO)/MOLAL(1).GT.0.1d0) THEN +CC WRITE (ERRINF,'(1PE10.3)') (DELCL+DELNO)/MOLAL(1)*100.0 +CC CALL PUSHERR (0021, ERRINF) +CC ENDIF +C +C *** EFFECT ON LIQUID PHASE ******************************************** +C +50 MOLAL(1) = MOLAL(1) + (DELNO+DELCL) ! H+ CHANGE + MOLAL(4) = MOLAL(4) + DELCL ! CL- CHANGE + MOLAL(7) = MOLAL(7) + DELNO ! NO3- CHANGE +C +C *** EFFECT ON GAS PHASE *********************************************** +C +55 GHCL = MAX(W(5) - MOLAL(4), TINY) + GHNO3 = MAX(W(4) - MOLAL(7), TINY) +C +60 RETURN +C +C *** END OF SUBROUTINE CALCNHA ***************************************** +C + END + + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCNHP +C +C THIS SUBROUTINE CALCULATES THE GAS PHASE NITRIC AND HYDROCHLORIC +C ACID. CONCENTRATIONS ARE CALCULATED FROM THE DISSOLUTION +C EQUILIBRIA, USING (H+), (Cl-), (NO3-) IN THE AEROSOL PHASE. +C +C THIS IS THE VERSION USED BY THE INVERSE PROBLEM SOLVER +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCNHP + INCLUDE 'isrpia.inc' +C +C *** IS THERE A LIQUID PHASE? ****************************************** +C + IF (WATER.LE.TINY) RETURN +C +C *** CALCULATE EQUILIBRIUM CONSTANTS *********************************** +C + A3 = XK3*R*TEMP*(WATER/GAMA(11))**2.0 + A4 = XK4*R*TEMP*(WATER/GAMA(10))**2.0 + MOLAL(1) = MOLAL(1) + WAER(4) + WAER(5) ! H+ increases because NO3, Cl are added. +C +C *** CALCULATE CONCENTRATIONS ****************************************** +C *** ASSUME THAT 'DELT' FROM HNO3 >> 'DELT' FROM HCL +C + CALL CALCNIAQ (WAER(4), MOLAL(1)+MOLAL(7)+MOLAL(4), DELT) + MOLAL(1) = MOLAL(1) - DELT + MOLAL(7) = WAER(4) - DELT ! NO3- = Waer(4) minus any turned into (HNO3aq) + GASAQ(3) = DELT +C + CALL CALCCLAQ (WAER(5), MOLAL(1)+MOLAL(7)+MOLAL(4), DELT) + MOLAL(1) = MOLAL(1) - DELT + MOLAL(4) = WAER(5) - DELT ! Cl- = Waer(4) minus any turned into (HNO3aq) + GASAQ(2) = DELT +C + GHNO3 = MOLAL(1)*MOLAL(7)/A4 + GHCL = MOLAL(1)*MOLAL(4)/A3 +C + RETURN +C +C *** END OF SUBROUTINE CALCNHP ***************************************** +C + END + +C======================================================================= +C +C *** ISORROPIA CODE II +C *** SUBROUTINE CALCHCO3 +C *** CORRECTS FOR H+ WHEN CRUSTALS ARE IN EXCESS +C +C CARBONATES ARE IN EXCESS, HCO3- IS ASSUMED A MINOR SPECIES, +C THE H+ CONCENTRATION IS CALCULATED FROM THE +C CO2(aq) + H2O <-> (HCO3-) + (H+) +C HCO3- <-> (H+) + (CO3--) EQUILIBRIUM. +C THE CO3-- CONCENTRATION IS ASSUMED NEGLIGIBLE WITH RESPECT TO HCO3- +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C +C SUBROUTINE CALCHCO3 +C INCLUDE 'isrpia.inc' +C DOUBLE PRECISION KAPA +CCC CHARACTER ERRINF*40 +CC +CC *** SPECIAL CASE; WATER=ZERO ****************************************** +CC +C IF (WATER.LE.TINY) THEN +C GOTO 521 +C ENDIF +CC +CC *** CALCULATE CO2 DISSOLUTION ***************************************** +CC +C REST = 2.D0*W(2) + W(4) + W(5) +CC +C DELT = 0.0d0 +CC DELT2 = 0.0d0 +C IF (W(1)+W(6)+W(7)+W(8).GT.REST) THEN +C KAPA = MOLAL(1) +CC +CC *** CALCULATE EQUILIBRIUM CONSTANTS *********************************** +CC +C ALFA = XK26*RH*(WATER/1.0) ! CO2(aq) + H2O +CC ALFA2 = XK27*(WATER/1.0) ! HCO3- +CC +CC *** CALCULATE CUBIC EQUATION COEFFICIENTS ***************************** +CC +C X = W(1)+W(6)+W(7)+W(8) - REST ! EXCESS OF CRUSTALS EQUALS HCO3- +CC +C BB =-(KAPA + X + ALFA) +C CC = KAPA*X +C DD = BB*BB - 4.D0*CC +CC +C IF (DD.GE.ZERO) THEN +C SQDD = SQRT(DD) +C DELT = 0.5*(-BB - SQDD) +C ELSE +C DELT = ZERO +C ENDIF +C +C ENDIF +CC +CC *** CALCULATE H+ ***************************************************** +CC +C MOLAL(1) = KAPA - DELT ! H+ +CC +C521 RETURN +CC +CC *** END OF SUBROUTINE CALCHCO3 *************************************** +CC +C END +CC +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCAMAQ +C *** THIS SUBROUTINE CALCULATES THE NH3(aq) GENERATED FROM (H,NH4+). +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCAMAQ (NH4I, OHI, DELT) + INCLUDE 'isrpia.inc' + DOUBLE PRECISION NH4I +CC CHARACTER ERRINF*40 +C +C *** EQUILIBRIUM CONSTANTS +C + A22 = XK22/XKW/WATER*(GAMA(8)/GAMA(9))**2. ! GAMA(NH3) ASSUMED 1 + AKW = XKW *RH*WATER*WATER +C +C *** FIND ROOT +C + OM1 = NH4I + OM2 = OHI + BB =-(OM1+OM2+A22*AKW) + CC = OM1*OM2 + DD = SQRT(BB*BB-4.D0*CC) + + DEL1 = 0.5D0*(-BB - DD) + DEL2 = 0.5D0*(-BB + DD) +C +C *** GET APPROPRIATE ROOT. +C + IF (DEL1.LT.ZERO) THEN + IF (DEL2.GT.NH4I .OR. DEL2.GT.OHI) THEN + DELT = ZERO + ELSE + DELT = DEL2 + ENDIF + ELSE + DELT = DEL1 + ENDIF +CC +CC *** COMPARE DELTA TO TOTAL NH4+ ; ESTIMATE EFFECT ********************* +CC +CC IF (DELTA/HYD.GT.0.1d0) THEN +CC WRITE (ERRINF,'(1PE10.3)') DELTA/HYD*100.0 +CC CALL PUSHERR (0020, ERRINF) +CC ENDIF +C + RETURN +C +C *** END OF SUBROUTINE CALCAMAQ **************************************** +C + END + + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCAMAQ2 +C +C THIS SUBROUTINE CALCULATES THE NH3(aq) GENERATED FROM (H,NH4+). +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCAMAQ2 (GGNH3, NH4I, OHI, NH3AQ) + INCLUDE 'isrpia.inc' + DOUBLE PRECISION NH4I, NH3AQ +C +C *** EQUILIBRIUM CONSTANTS +C + A22 = XK22/XKW/WATER*(GAMA(8)/GAMA(9))**2. ! GAMA(NH3) ASSUMED 1 + AKW = XKW *RH*WATER*WATER +C +C *** FIND ROOT +C + ALF1 = NH4I - GGNH3 + ALF2 = GGNH3 + BB = ALF1 + A22*AKW + CC =-A22*AKW*ALF2 + DEL = 0.5D0*(-BB + SQRT(BB*BB-4.D0*CC)) +C +C *** ADJUST CONCENTRATIONS +C + NH4I = ALF1 + DEL + OHI = DEL + IF (OHI.LE.TINY) OHI = SQRT(AKW) ! If solution is neutral. + NH3AQ = ALF2 - DEL +C + RETURN +C +C *** END OF SUBROUTINE CALCAMAQ2 **************************************** +C + END + + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCCLAQ +C +C THIS SUBROUTINE CALCULATES THE HCL(aq) GENERATED FROM (H+,CL-). +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCCLAQ (CLI, HI, DELT) + INCLUDE 'isrpia.inc' + DOUBLE PRECISION CLI +C +C *** EQUILIBRIUM CONSTANTS +C + A32 = XK32*WATER/(GAMA(11))**2. ! GAMA(HCL) ASSUMED 1 +C +C *** FIND ROOT +C + OM1 = CLI + OM2 = HI + BB =-(OM1+OM2+A32) + CC = OM1*OM2 + DD = SQRT(BB*BB-4.D0*CC) + + DEL1 = 0.5D0*(-BB - DD) + DEL2 = 0.5D0*(-BB + DD) +C +C *** GET APPROPRIATE ROOT. +C + IF (DEL1.LT.ZERO) THEN + IF (DEL2.LT.ZERO .OR. DEL2.GT.CLI .OR. DEL2.GT.HI) THEN + DELT = ZERO + ELSE + DELT = DEL2 + ENDIF + ELSE + DELT = DEL1 + ENDIF +C + RETURN +C +C *** END OF SUBROUTINE CALCCLAQ **************************************** +C + END + + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCCLAQ2 +C +C THIS SUBROUTINE CALCULATES THE HCL(aq) GENERATED FROM (H+,CL-). +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCCLAQ2 (GGCL, CLI, HI, CLAQ) + INCLUDE 'isrpia.inc' + DOUBLE PRECISION CLI +C +C *** EQUILIBRIUM CONSTANTS +C + A32 = XK32*WATER/(GAMA(11))**2. ! GAMA(HCL) ASSUMED 1 + AKW = XKW *RH*WATER*WATER +C +C *** FIND ROOT +C + ALF1 = CLI - GGCL + ALF2 = GGCL + COEF = (ALF1+A32) + DEL1 = 0.5*(-COEF + SQRT(COEF*COEF+4.D0*A32*ALF2)) +C +C *** CORRECT CONCENTRATIONS +C + CLI = ALF1 + DEL1 + HI = DEL1 + IF (HI.LE.TINY) HI = SQRT(AKW) ! If solution is neutral. + CLAQ = ALF2 - DEL1 +C + RETURN +C +C *** END OF SUBROUTINE CALCCLAQ2 **************************************** +C + END + + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCNIAQ +C +C THIS SUBROUTINE CALCULATES THE HNO3(aq) GENERATED FROM (H,NO3-). +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCNIAQ (NO3I, HI, DELT) + INCLUDE 'isrpia.inc' + DOUBLE PRECISION NO3I, HI, DELT +C +C *** EQUILIBRIUM CONSTANTS +C + A42 = XK42*WATER/(GAMA(10))**2. ! GAMA(HNO3) ASSUMED 1 +C +C *** FIND ROOT +C + OM1 = NO3I + OM2 = HI + BB =-(OM1+OM2+A42) + CC = OM1*OM2 + DD = SQRT(BB*BB-4.D0*CC) + + DEL1 = 0.5D0*(-BB - DD) + DEL2 = 0.5D0*(-BB + DD) +C +C *** GET APPROPRIATE ROOT. +C + IF (DEL1.LT.ZERO .OR. DEL1.GT.HI .OR. DEL1.GT.NO3I) THEN + print *, DELT + DELT = ZERO + ELSE + DELT = DEL1 + RETURN + ENDIF +C + IF (DEL2.LT.ZERO .OR. DEL2.GT.NO3I .OR. DEL2.GT.HI) THEN + DELT = ZERO + ELSE + DELT = DEL2 + ENDIF +C + RETURN +C +C *** END OF SUBROUTINE CALCNIAQ **************************************** +C + END + + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCNIAQ2 +C +C THIS SUBROUTINE CALCULATES THE UNDISSOCIATED HNO3(aq) +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) + INCLUDE 'isrpia.inc' + DOUBLE PRECISION NO3I, NO3AQ +C +C *** EQUILIBRIUM CONSTANTS +C + A42 = XK42*WATER/(GAMA(10))**2. ! GAMA(HNO3) ASSUMED 1 + AKW = XKW *RH*WATER*WATER +C +C *** FIND ROOT +C + ALF1 = NO3I - GGNO3 + ALF2 = GGNO3 + ALF3 = HI +C + BB = ALF3 + ALF1 + A42 + CC = ALF3*ALF1 - A42*ALF2 + DEL1 = 0.5*(-BB + SQRT(BB*BB-4.D0*CC)) +C +C *** CORRECT CONCENTRATIONS +C + NO3I = ALF1 + DEL1 + HI = ALF3 + DEL1 + IF (HI.LE.TINY) HI = SQRT(AKW) ! If solution is neutral. + NO3AQ = ALF2 - DEL1 +C + RETURN +C +C *** END OF SUBROUTINE CALCNIAQ2 **************************************** +C + END + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCMR +C *** THIS SUBROUTINE CALCULATES: +C 1. ION PAIR CONCENTRATIONS (FROM [MOLAR] ARRAY) +C 2. WATER CONTENT OF LIQUID AEROSOL PHASE (FROM ZSR CORRELATION) +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCMR + INCLUDE 'isrpia.inc' + COMMON /SOLUT/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, + & CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, + & CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, + & PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, + & PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, + & A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17 +C + CHARACTER SC*1 +C +C *** CALCULATE ION PAIR CONCENTRATIONS ACCORDING TO SPECIFIC CASE **** +C + SC =SCASE(1:1) ! SULRAT & SODRAT case +C +C *** NH4-SO4 SYSTEM ; SULFATE POOR CASE +C + IF (SC.EQ.'A') THEN + MOLALR(4) = MOLAL(5)+MOLAL(6) ! (NH4)2SO4 - CORRECT FOR SO4 TO HSO4 +C +C *** NH4-SO4 SYSTEM ; SULFATE RICH CASE ; NO FREE ACID +C + ELSE IF (SC.EQ.'B') THEN + SO4I = MOLAL(5)-MOLAL(1) ! CORRECT FOR HSO4 DISSOCIATION + HSO4I = MOLAL(6)+MOLAL(1) + IF (SO4I.LT.HSO4I) THEN + MOLALR(13) = SO4I ! [LC] = [SO4] + MOLALR(9) = MAX(HSO4I-SO4I, ZERO) ! NH4HSO4 + ELSE + MOLALR(13) = HSO4I ! [LC] = [HSO4] + MOLALR(4) = MAX(SO4I-HSO4I, ZERO) ! (NH4)2SO4 + ENDIF +C +C *** NH4-SO4 SYSTEM ; SULFATE RICH CASE ; FREE ACID +C + ELSE IF (SC.EQ.'C') THEN + MOLALR(9) = MOLAL(3) ! NH4HSO4 + MOLALR(7) = MAX(W(2)-W(3), ZERO) ! H2SO4 +C +C *** NH4-SO4-NO3 SYSTEM ; SULFATE POOR CASE +C + ELSE IF (SC.EQ.'D') THEN + MOLALR(4) = MOLAL(5) + MOLAL(6) ! (NH4)2SO4 + AML5 = MOLAL(3)-2.D0*MOLALR(4) ! "free" NH4 + MOLALR(5) = MAX(MIN(AML5,MOLAL(7)), ZERO)! NH4NO3 = MIN("free", NO3) +C +C *** NH4-SO4-NO3 SYSTEM ; SULFATE RICH CASE ; NO FREE ACID +C + ELSE IF (SC.EQ.'E') THEN + SO4I = MAX(MOLAL(5)-MOLAL(1),ZERO) ! FROM HSO4 DISSOCIATION + HSO4I = MOLAL(6)+MOLAL(1) + IF (SO4I.LT.HSO4I) THEN + MOLALR(13) = SO4I ! [LC] = [SO4] + MOLALR(9) = MAX(HSO4I-SO4I, ZERO) ! NH4HSO4 + ELSE + MOLALR(13) = HSO4I ! [LC] = [HSO4] + MOLALR(4) = MAX(SO4I-HSO4I, ZERO) ! (NH4)2SO4 + ENDIF +C +C *** NH4-SO4-NO3 SYSTEM ; SULFATE RICH CASE ; FREE ACID +C + ELSE IF (SC.EQ.'F') THEN + MOLALR(9) = MOLAL(3) ! NH4HSO4 + MOLALR(7) = MAX(MOLAL(5)+MOLAL(6)-MOLAL(3),ZERO) ! H2SO4 +C +C *** NA-NH4-SO4-NO3-CL SYSTEM ; SULFATE POOR ; SODIUM POOR CASE +C + ELSE IF (SC.EQ.'G') THEN + MOLALR(2) = 0.5D0*MOLAL(2) ! NA2SO4 + TOTS4 = MOLAL(5)+MOLAL(6) ! Total SO4 + MOLALR(4) = MAX(TOTS4 - MOLALR(2), ZERO) ! (NH4)2SO4 + FRNH4 = MAX(MOLAL(3) - 2.D0*MOLALR(4), ZERO) + MOLALR(5) = MIN(MOLAL(7),FRNH4) ! NH4NO3 + FRNH4 = MAX(FRNH4 - MOLALR(5), ZERO) + MOLALR(6) = MIN(MOLAL(4), FRNH4) ! NH4CL +C +C *** NA-NH4-SO4-NO3-CL SYSTEM ; SULFATE POOR ; SODIUM RICH CASE +C *** RETREIVE DISSOLVED SALTS DIRECTLY FROM COMMON BLOCK /SOLUT/ +C + ELSE IF (SC.EQ.'H') THEN + MOLALR(1) = PSI7 ! NACL + MOLALR(2) = PSI1 ! NA2SO4 + MOLALR(3) = PSI8 ! NANO3 + MOLALR(4) = ZERO ! (NH4)2SO4 + FRNO3 = MAX(MOLAL(7) - MOLALR(3), ZERO) ! "FREE" NO3 + FRCL = MAX(MOLAL(4) - MOLALR(1), ZERO) ! "FREE" CL + MOLALR(5) = MIN(MOLAL(3),FRNO3) ! NH4NO3 + FRNH4 = MAX(MOLAL(3) - MOLALR(5), ZERO) ! "FREE" NH3 + MOLALR(6) = MIN(FRCL, FRNH4) ! NH4CL +C +C *** NA-NH4-SO4-NO3-CL SYSTEM ; SULFATE RICH CASE ; NO FREE ACID +C *** RETREIVE DISSOLVED SALTS DIRECTLY FROM COMMON BLOCK /SOLUT/ +C + ELSE IF (SC.EQ.'I') THEN + MOLALR(04) = PSI5 ! (NH4)2SO4 + MOLALR(02) = PSI4 ! NA2SO4 + MOLALR(09) = PSI1 ! NH4HSO4 + MOLALR(12) = PSI3 ! NAHSO4 + MOLALR(13) = PSI2 ! LC +C +C *** NA-NH4-SO4-NO3-CL SYSTEM ; SULFATE RICH CASE ; FREE ACID +C + ELSE IF (SC.EQ.'J') THEN + MOLALR(09) = MOLAL(3) ! NH4HSO4 + MOLALR(12) = MOLAL(2) ! NAHSO4 + MOLALR(07) = MOLAL(5)+MOLAL(6)-MOLAL(3)-MOLAL(2) ! H2SO4 + MOLALR(07) = MAX(MOLALR(07),ZERO) +C +C *** NA-NH4-SO4-NO3-CL-CA-K-MG SYSTEM ; SULFATE POOR ; CR+NA POOR CASE +C + ELSE IF (SC.EQ.'O') THEN + MOLALR(2) = 0.5D0*MOLAL(2) ! NA2SO4 + TOTS4 = MOLAL(5)+MOLAL(6) ! Total SO4 + MOLALR(17)= 0.5*MOLAL(9) ! K2SO4 + MOLALR(21)= MOLAL(10) ! MGSO4 + MOLALR(4) = MAX(TOTS4 - MOLALR(2) - MOLALR(17) + & - MOLALR(21), ZERO) ! (NH4)2SO4 + FRNH4 = MAX(MOLAL(3) - 2.D0*MOLALR(4), ZERO) + MOLALR(5) = MIN(MOLAL(7),FRNH4) ! NH4NO3 + FRNH4 = MAX(FRNH4 - MOLALR(5), ZERO) + MOLALR(6) = MIN(MOLAL(4), FRNH4) ! NH4CL +C +C *** NA-NH4-SO4-NO3-CL-CA-K-MG SYSTEM ; SULFATE POOR ; CR+NA RICH; CR POOR CASE +C *** RETREIVE DISSOLVED SALTS DIRECTLY FROM COMMON BLOCK /SOLUT/ +C + ELSE IF (SC.EQ.'M') THEN + MOLALR(1) = PSI7 ! NACL + MOLALR(2) = PSI1 ! NA2SO4 + MOLALR(3) = PSI8 ! NANO3 + MOLALR(4) = ZERO ! (NH4)2SO4 + FRNO3 = MAX(MOLAL(7) - MOLALR(3), ZERO) ! "FREE" NO3 + FRCL = MAX(MOLAL(4) - MOLALR(1), ZERO) ! "FREE" CL + MOLALR(5) = MIN(MOLAL(3),FRNO3) ! NH4NO3 + FRNH4 = MAX(MOLAL(3) - MOLALR(5), ZERO) ! "FREE" NH3 + MOLALR(6) = MIN(FRCL, FRNH4) ! NH4CL + MOLALR(17)= PSI9 ! K2SO4 + MOLALR(21)= PSI10 ! MGSO4 +C +C *** NA-NH4-SO4-NO3-CL-CA-K-MG SYSTEM ; SULFATE POOR ; CR+NA RICH; CR RICH CASE +C *** RETREIVE DISSOLVED SALTS DIRECTLY FROM COMMON BLOCK /SOLUT/ +C + ELSE IF (SC.EQ.'P') THEN + MOLALR(1) = PSI7 ! NACL + MOLALR(3) = PSI8 ! NANO3 + MOLALR(15)= PSI12 ! CANO32 + MOLALR(16)= PSI17 ! CACL2 + MOLALR(19)= PSI13 ! KNO3 + MOLALR(20)= PSI14 ! KCL + MOLALR(22)= PSI15 ! MGNO32 + MOLALR(23)= PSI16 ! MGCL2 + FRNO3 = MAX(MOLAL(7)-MOLALR(3)-2.D0*MOLALR(15) + & -MOLALR(19)-2.D0*MOLALR(22), ZERO) ! "FREE" NO3 + FRCL = MAX(MOLAL(4)-MOLALR(1)-2.D0*MOLALR(16) + & -MOLALR(20)-2.D0*MOLALR(23), ZERO) ! "FREE" CL + MOLALR(5) = MIN(MOLAL(3),FRNO3) ! NH4NO3 + FRNH4 = MAX(MOLAL(3) - MOLALR(5), ZERO) ! "FREE" NH3 + MOLALR(6) = MIN(FRCL, FRNH4) ! NH4CL + MOLALR(17)= PSI9 ! K2SO4 + MOLALR(21)= PSI10 ! MGSO4 +C +C *** NA-NH4-SO4-NO3-CL-CA-K-MG SYSTEM ; SULFATE RICH CASE ; NO FREE ACID +C + ELSE IF (SC.EQ.'L') THEN + MOLALR(04) = PSI5 ! (NH4)2SO4 + MOLALR(02) = PSI4 ! NA2SO4 + MOLALR(09) = PSI1 ! NH4HSO4 + MOLALR(12) = PSI3 ! NAHSO4 + MOLALR(13) = PSI2 ! LC + MOLALR(17) = PSI6 ! K2SO4 + MOLALR(21) = PSI7 ! MGSO4 + MOLALR(18) = PSI8 ! KHSO4 +C +C *** NA-NH4-SO4-NO3-CL-CA-K-MG SYSTEM ; SULFATE SUPER RICH CASE ; FREE ACID +C + ELSE IF (SC.EQ.'K') THEN + MOLALR(09) = MOLAL(3) ! NH4HSO4 + MOLALR(12) = MOLAL(2) ! NAHSO4 + MOLALR(14) = MOLAL(8) ! CASO4 + MOLALR(18) = MOLAL(9) ! KHSO4 + MOLALR(21) = MOLAL(10) ! MGSO4 + MOLALR(07) = MOLAL(5)+MOLAL(6)-MOLAL(3) + & -MOLAL(2)-MOLAL(8)-MOLAL(9)-MOLAL(10) ! H2SO4 + MOLALR(07) = MAX(MOLALR(07),ZERO) +C +C ======= REVERSE PROBLEMS =========================================== +C +C *** NH4-SO4-NO3 SYSTEM ; SULFATE POOR CASE +C + ELSE IF (SC.EQ.'N') THEN + MOLALR(4) = MOLAL(5) + MOLAL(6) ! (NH4)2SO4 + AML5 = WAER(3)-2.D0*MOLALR(4) ! "free" NH4 + MOLALR(5) = MAX(MIN(AML5,WAER(4)), ZERO) ! NH4NO3 = MIN("free", NO3) +C +C *** NH4-SO4-NO3-NA-CL SYSTEM ; SULFATE POOR, SODIUM POOR CASE +C + ELSE IF (SC.EQ.'Q') THEN + MOLALR(2) = PSI1 ! NA2SO4 + MOLALR(4) = PSI6 ! (NH4)2SO4 + MOLALR(5) = PSI5 ! NH4NO3 + MOLALR(6) = PSI4 ! NH4CL +C +C *** NH4-SO4-NO3-NA-CL SYSTEM ; SULFATE POOR, SODIUM RICH CASE +C + ELSE IF (SC.EQ.'R') THEN + MOLALR(1) = PSI3 ! NACL + MOLALR(2) = PSI1 ! NA2SO4 + MOLALR(3) = PSI2 ! NANO3 + MOLALR(4) = ZERO ! (NH4)2SO4 + MOLALR(5) = PSI5 ! NH4NO3 + MOLALR(6) = PSI4 ! NH4CL +C +C *** NH4-SO4-NO3-NA-CL-CA-K-MG SYSTEM ; SULFATE POOR, CRUSTAL&SODIUM POOR CASE +C + ELSE IF (SC.EQ.'V') THEN + MOLALR(2) = PSI1 ! NA2SO4 + MOLALR(4) = PSI6 ! (NH4)2SO4 + MOLALR(5) = PSI5 ! NH4NO3 + MOLALR(6) = PSI4 ! NH4CL + MOLALR(17)= PSI7 ! K2SO4 + MOLALR(21)= PSI8 ! MGSO4 +C +C *** NH4-SO4-NO3-NA-CL-CA-K-MG SYSTEM ; SULFATE POOR, CRUSTAL&SODIUM RICH, CRUSTAL POOR CASE +C + ELSE IF (SC.EQ.'U') THEN + MOLALR(1) = PSI3 ! NACL + MOLALR(2) = PSI1 ! NA2SO4 + MOLALR(3) = PSI2 ! NANO3 + MOLALR(5) = PSI5 ! NH4NO3 + MOLALR(6) = PSI4 ! NH4CL + MOLALR(17)= PSI7 ! K2SO4 + MOLALR(21)= PSI8 ! MGSO4 +C +C *** NH4-SO4-NO3-NA-CL-CA-K-MG SYSTEM ; SULFATE POOR, CRUSTAL&SODIUM RICH, CRUSTAL RICH CASE +C + ELSE IF (SC.EQ.'W') THEN + MOLALR(1) = PSI7 ! NACL + MOLALR(3) = PSI8 ! NANO3 + MOLALR(5) = PSI6 ! NH4NO3 + MOLALR(6) = PSI5 ! NH4CL + MOLALR(15)= PSI12 ! CANO32 + MOLALR(16)= PSI17 ! CACL2 + MOLALR(17)= PSI9 ! K2SO4 + MOLALR(19)= PSI13 ! KNO3 + MOLALR(20)= PSI14 ! KCL + MOLALR(21)= PSI10 ! MGSO4 + MOLALR(22)= PSI15 ! MGNO32 + MOLALR(23)= PSI16 ! MGCL2 +C +C *** UNKNOWN CASE +C +C ELSE +C CALL PUSHERR (1001, ' ') ! FATAL ERROR: CASE NOT SUPPORTED + ENDIF +C +C *** CALCULATE WATER CONTENT ; ZSR CORRELATION *********************** +C + WATER = ZERO + DO 10 I=1,NPAIR + WATER = WATER + MOLALR(I)/M0(I) +10 CONTINUE + WATER = MAX(WATER, TINY) +C + RETURN +C +C *** END OF SUBROUTINE CALCMR ****************************************** +C + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCMDRH +C +C THIS IS THE CASE WHERE THE RELATIVE HUMIDITY IS IN THE MUTUAL +C DRH REGION. THE SOLUTION IS ASSUMED TO BE THE SUM OF TWO WEIGHTED +C SOLUTIONS ; THE 'DRY' SOLUTION (SUBROUTINE DRYCASE) AND THE +C 'SATURATED LIQUID' SOLUTION (SUBROUTINE LIQCASE). +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCMDRH (RHI, RHDRY, RHLIQ, DRYCASE, LIQCASE) + INCLUDE 'isrpia.inc' + EXTERNAL DRYCASE, LIQCASE +C +C *** FIND WEIGHT FACTOR ********************************************** +C + IF (WFTYP.EQ.0) THEN + WF = ONE + ELSEIF (WFTYP.EQ.1) THEN + WF = 0.5D0 + ELSE + WF = (RHLIQ-RHI)/(RHLIQ-RHDRY) + ENDIF + ONEMWF = ONE - WF +C +C *** FIND FIRST SECTION ; DRY ONE ************************************ +C + CALL DRYCASE + IF (ABS(ONEMWF).LE.1D-5) GOTO 200 ! DRY AEROSOL +C + CNH42SO = CNH42S4 ! FIRST (DRY) SOLUTION + CNH4HSO = CNH4HS4 + CLCO = CLC + CNH4N3O = CNH4NO3 + CNH4CLO = CNH4CL + CNA2SO = CNA2SO4 + CNAHSO = CNAHSO4 + CNANO = CNANO3 + CNACLO = CNACL + GNH3O = GNH3 + GHNO3O = GHNO3 + GHCLO = GHCL +C +C *** FIND SECOND SECTION ; DRY & LIQUID ****************************** +C + CNH42S4 = ZERO + CNH4HS4 = ZERO + CLC = ZERO + CNH4NO3 = ZERO + CNH4CL = ZERO + CNA2SO4 = ZERO + CNAHSO4 = ZERO + CNANO3 = ZERO + CNACL = ZERO + GNH3 = ZERO + GHNO3 = ZERO + GHCL = ZERO + CALL LIQCASE ! SECOND (LIQUID) SOLUTION +C +C *** ADJUST THINGS FOR THE CASE THAT THE LIQUID SUB PREDICTS DRY AEROSOL +C + IF (WATER.LE.TINY) THEN + DO 100 I=1,NIONS + MOLAL(I)= ZERO ! Aqueous phase + 100 CONTINUE + WATER = ZERO +C + CNH42S4 = CNH42SO ! Solid phase + CNA2SO4 = CNA2SO + CNAHSO4 = CNAHSO + CNH4HS4 = CNH4HSO + CLC = CLCO + CNH4NO3 = CNH4N3O + CNANO3 = CNANO + CNACL = CNACLO + CNH4CL = CNH4CLO +C + GNH3 = GNH3O ! Gas phase + GHNO3 = GHNO3O + GHCL = GHCLO +C + GOTO 200 + ENDIF +C +C *** FIND SALT DISSOLUTIONS BETWEEN DRY & LIQUID SOLUTIONS. +C + DAMSUL = CNH42SO - CNH42S4 + DSOSUL = CNA2SO - CNA2SO4 + DAMBIS = CNH4HSO - CNH4HS4 + DSOBIS = CNAHSO - CNAHSO4 + DLC = CLCO - CLC + DAMNIT = CNH4N3O - CNH4NO3 + DAMCHL = CNH4CLO - CNH4CL + DSONIT = CNANO - CNANO3 + DSOCHL = CNACLO - CNACL +C +C *** FIND GAS DISSOLUTIONS BETWEEN DRY & LIQUID SOLUTIONS. +C + DAMG = GNH3O - GNH3 + DHAG = GHCLO - GHCL + DNAG = GHNO3O - GHNO3 +C +C *** FIND SOLUTION AT MDRH BY WEIGHTING DRY & LIQUID SOLUTIONS. +C +C LIQUID +C + MOLAL(1)= ONEMWF*MOLAL(1) ! H+ + MOLAL(2)= ONEMWF*(2.D0*DSOSUL + DSOBIS + DSONIT + DSOCHL) ! NA+ + MOLAL(3)= ONEMWF*(2.D0*DAMSUL + DAMG + DAMBIS + DAMCHL + + & 3.D0*DLC + DAMNIT ) ! NH4+ + MOLAL(4)= ONEMWF*( DAMCHL + DSOCHL + DHAG) ! CL- + MOLAL(5)= ONEMWF*( DAMSUL + DSOSUL + DLC - MOLAL(6)) ! SO4-- !VB 17 Sept 2001 + MOLAL(6)= ONEMWF*( MOLAL(6) + DSOBIS + DAMBIS + DLC) ! HSO4- + MOLAL(7)= ONEMWF*( DAMNIT + DSONIT + DNAG) ! NO3- + WATER = ONEMWF*WATER +C +C SOLID +C + CNH42S4 = WF*CNH42SO + ONEMWF*CNH42S4 + CNA2SO4 = WF*CNA2SO + ONEMWF*CNA2SO4 + CNAHSO4 = WF*CNAHSO + ONEMWF*CNAHSO4 + CNH4HS4 = WF*CNH4HSO + ONEMWF*CNH4HS4 + CLC = WF*CLCO + ONEMWF*CLC + CNH4NO3 = WF*CNH4N3O + ONEMWF*CNH4NO3 + CNANO3 = WF*CNANO + ONEMWF*CNANO3 + CNACL = WF*CNACLO + ONEMWF*CNACL + CNH4CL = WF*CNH4CLO + ONEMWF*CNH4CL +C +C GAS +C + GNH3 = WF*GNH3O + ONEMWF*GNH3 + GHNO3 = WF*GHNO3O + ONEMWF*GHNO3 + GHCL = WF*GHCLO + ONEMWF*GHCL +C +C *** RETURN POINT +C +200 RETURN +C +C *** END OF SUBROUTINE CALCMDRH **************************************** +C + END + +C======================================================================= +C +C *** ISORROPIA CODE II +C *** SUBROUTINE CALCMDRH2 +C +C THIS IS THE CASE WHERE THE RELATIVE HUMIDITY IS IN THE MUTUAL +C DRH REGION. THE SOLUTION IS ASSUMED TO BE THE SUM OF TWO WEIGHTED +C SOLUTIONS ; THE 'DRY' SOLUTION (SUBROUTINE DRYCASE) AND THE +C 'SATURATED LIQUID' SOLUTION (SUBROUTINE LIQCASE). +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCMDRH2 (RHI, RHDRY, RHLIQ, DRYCASE, LIQCASE) + INCLUDE 'isrpia.inc' + EXTERNAL DRYCASE, LIQCASE +C +C *** FIND WEIGHT FACTOR ********************************************** +C + IF (WFTYP.EQ.0) THEN + WF = ONE + ELSEIF (WFTYP.EQ.1) THEN + WF = 0.5D0 + ELSE + WF = (RHLIQ-RHI)/(RHLIQ-RHDRY) + ENDIF + ONEMWF = ONE - WF +C +C *** FIND FIRST SECTION ; DRY ONE ************************************ +C + CALL DRYCASE + IF (ABS(ONEMWF).LE.1D-5) GOTO 200 ! DRY AEROSOL +C + CNH42SO = CNH42S4 ! FIRST (DRY) SOLUTION + CNH4HSO = CNH4HS4 + CLCO = CLC + CNH4N3O = CNH4NO3 + CNH4CLO = CNH4CL + CNA2SO = CNA2SO4 + CNAHSO = CNAHSO4 + CNANO = CNANO3 + CNACLO = CNACL + GNH3O = GNH3 + GHNO3O = GHNO3 + GHCLO = GHCL +C + CCASO = CCASO4 + CK2SO = CK2SO4 + CMGSO = CMGSO4 + CKHSO = CKHSO4 + CCAN32O = CCANO32 + CCAC2L = CCACL2 + CKN3O = CKNO3 + CKCLO = CKCL + CMGN32O = CMGNO32 + CMGC2L = CMGCL2 +C +C *** FIND SECOND SECTION ; DRY & LIQUID ****************************** +C + CNH42S4 = ZERO + CNH4HS4 = ZERO + CLC = ZERO + CNH4NO3 = ZERO + CNH4CL = ZERO + CNA2SO4 = ZERO + CNAHSO4 = ZERO + CNANO3 = ZERO + CNACL = ZERO + GNH3 = ZERO + GHNO3 = ZERO + GHCL = ZERO +C + CCASO4 = ZERO + CK2SO4 = ZERO + CMGSO4 = ZERO + CKHSO4 = ZERO + CCANO32 = ZERO + CCACL2 = ZERO + CKNO3 = ZERO + CKCL = ZERO + CMGNO32 = ZERO + CMGCL2 = ZERO +C + CALL LIQCASE ! SECOND (LIQUID) SOLUTION +C +C *** ADJUST THINGS FOR THE CASE THAT THE LIQUID SUB PREDICTS DRY AEROSOL +C + IF (WATER.LE.TINY) THEN + DO 100 I=1,NIONS + MOLAL(I)= ZERO ! Aqueous phase + 100 CONTINUE + WATER = ZERO +C + CNH42S4 = CNH42SO ! Solid phase + CNA2SO4 = CNA2SO + CNAHSO4 = CNAHSO + CNH4HS4 = CNH4HSO + CLC = CLCO + CNH4NO3 = CNH4N3O + CNANO3 = CNANO + CNACL = CNACLO + CNH4CL = CNH4CLO +C + GNH3 = GNH3O ! Gas phase + GHNO3 = GHNO3O + GHCL = GHCLO +C + CCASO4 = CCASO + CK2SO4 = CK2SO + CMGSO4 = CMGSO + CKHSO4 = CKHSO + CCANO32 = CCAN32O + CCACL2 = CCAC2L + CKNO3 = CKN3O + CKCL = CKCLO + CMGNO32 = CMGN32O + CMGCL2 = CMGC2L +C + GOTO 200 + ENDIF +C +C *** FIND SALT DISSOLUTIONS BETWEEN DRY & LIQUID SOLUTIONS. +C + DAMSUL = CNH42SO - CNH42S4 + DSOSUL = CNA2SO - CNA2SO4 + DAMBIS = CNH4HSO - CNH4HS4 + DSOBIS = CNAHSO - CNAHSO4 + DLC = CLCO - CLC + DAMNIT = CNH4N3O - CNH4NO3 + DAMCHL = CNH4CLO - CNH4CL + DSONIT = CNANO - CNANO3 + DSOCHL = CNACLO - CNACL +C + DCASUL = CCASO - CCASO4 + DPOSUL = CK2SO - CK2SO4 + DMGSUL = CMGSO - CMGSO4 + DPOBIS = CKHSO - CKHSO4 + DCANIT = CCAN32O - CCANO32 + DCACHL = CCAC2L - CCACL2 + DPONIT = CKN3O - CKNO3 + DPOCHL = CKCLO - CKCL + DMGNIT = CMGN32O - CMGNO32 + DMGCHL = CMGC2L - CMGCL2 +C +C *** FIND GAS DISSOLUTIONS BETWEEN DRY & LIQUID SOLUTIONS. +C + DAMG = GNH3O - GNH3 + DHAG = GHCLO - GHCL + DNAG = GHNO3O - GHNO3 +C +C *** FIND SOLUTION AT MDRH BY WEIGHTING DRY & LIQUID SOLUTIONS. +C +C LIQUID +C + MOLAL(1) = ONEMWF*MOLAL(1) ! H+ + MOLAL(2) = ONEMWF*(2.D0*DSOSUL + DSOBIS + DSONIT + DSOCHL) ! NA+ + MOLAL(3) = ONEMWF*(2.D0*DAMSUL + DAMG + DAMBIS + DAMCHL + + & 3.D0*DLC + DAMNIT ) ! NH4+ + MOLAL(4) = ONEMWF*(DAMCHL + DSOCHL + DHAG + 2.D0*DCACHL + + & 2.D0*DMGCHL + DPOCHL) ! CL- + MOLAL(5) = ONEMWF*(DAMSUL + DSOSUL + DLC - MOLAL(6) + & +DCASUL + DPOSUL + DMGSUL) ! SO4-- !VB 17 Sept 2001 + MOLAL(6) = ONEMWF*(MOLAL(6) + DSOBIS + DAMBIS + DLC + DPOBIS) ! HSO4- + MOLAL(7) = ONEMWF*(DAMNIT + DSONIT + DNAG + 2.D0*DCANIT + & + 2.D0*DMGNIT + DPONIT) ! NO3- + MOLAL(8) = ONEMWF*(DCASUL + DCANIT + DCACHL) ! CA2+ + MOLAL(9) = ONEMWF*(2.D0*DPOSUL + DPONIT + DPOCHL + DPOBIS) ! K+ + MOLAL(10)= ONEMWF*(DMGSUL + DMGNIT + DMGCHL) ! MG2+ + WATER = ONEMWF*WATER +C +C SOLID +C + CNH42S4 = WF*CNH42SO + ONEMWF*CNH42S4 + CNA2SO4 = WF*CNA2SO + ONEMWF*CNA2SO4 + CNAHSO4 = WF*CNAHSO + ONEMWF*CNAHSO4 + CNH4HS4 = WF*CNH4HSO + ONEMWF*CNH4HS4 + CLC = WF*CLCO + ONEMWF*CLC + CNH4NO3 = WF*CNH4N3O + ONEMWF*CNH4NO3 + CNANO3 = WF*CNANO + ONEMWF*CNANO3 + CNACL = WF*CNACLO + ONEMWF*CNACL + CNH4CL = WF*CNH4CLO + ONEMWF*CNH4CL +C + CCASO4 = WF*CCASO + ONEMWF*CCASO4 + CK2SO4 = WF*CK2SO + ONEMWF*CK2SO4 + CMGSO4 = WF*CMGSO + ONEMWF*CMGSO4 + CKHSO4 = WF*CKHSO + ONEMWF*CKHSO4 + CCANO32 = WF*CCAN32O + ONEMWF*CCANO32 + CCACL2 = WF*CCAC2L + ONEMWF*CCACL2 + CMGNO32 = WF*CMGN32O + ONEMWF*CMGNO32 + CMGCL2 = WF*CMGC2L + ONEMWF*CMGCL2 + CKCL = WF*CKCLO + ONEMWF*CKCL +C +C GAS +C + GNH3 = WF*GNH3O + ONEMWF*GNH3 + GHNO3 = WF*GHNO3O + ONEMWF*GHNO3 + GHCL = WF*GHCLO + ONEMWF*GHCL +C +C *** RETURN POINT +C +200 RETURN +C +C *** END OF SUBROUTINE CALCMDRH2 **************************************** +C + END +C + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCMDRP +C +C THIS IS THE CASE WHERE THE RELATIVE HUMIDITY IS IN THE MUTUAL +C DRH REGION. THE SOLUTION IS ASSUMED TO BE THE SUM OF TWO WEIGHTED +C SOLUTIONS ; THE 'DRY' SOLUTION (SUBROUTINE DRYCASE) AND THE +C 'SATURATED LIQUID' SOLUTION (SUBROUTINE LIQCASE). (REVERSE PROBLEM) +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCMDRP (RHI, RHDRY, RHLIQ, DRYCASE, LIQCASE) + INCLUDE 'isrpia.inc' + EXTERNAL DRYCASE, LIQCASE +C +C *** FIND WEIGHT FACTOR ********************************************** +C + IF (WFTYP.EQ.0) THEN + WF = ONE + ELSEIF (WFTYP.EQ.1) THEN + WF = 0.5D0 + ELSE + WF = (RHLIQ-RHI)/(RHLIQ-RHDRY) + ENDIF + ONEMWF = ONE - WF +C +C *** FIND FIRST SECTION ; DRY ONE ************************************ +C + CALL DRYCASE + IF (ABS(ONEMWF).LE.1D-5) GOTO 200 ! DRY AEROSOL +C + CNH42SO = CNH42S4 ! FIRST (DRY) SOLUTION + CNH4HSO = CNH4HS4 + CLCO = CLC + CNH4N3O = CNH4NO3 + CNH4CLO = CNH4CL + CNA2SO = CNA2SO4 + CNAHSO = CNAHSO4 + CNANO = CNANO3 + CNACLO = CNACL +C +C *** FIND SECOND SECTION ; DRY & LIQUID ****************************** +C + CNH42S4 = ZERO + CNH4HS4 = ZERO + CLC = ZERO + CNH4NO3 = ZERO + CNH4CL = ZERO + CNA2SO4 = ZERO + CNAHSO4 = ZERO + CNANO3 = ZERO + CNACL = ZERO + GNH3 = ZERO + GHNO3 = ZERO + GHCL = ZERO + CALL LIQCASE ! SECOND (LIQUID) SOLUTION +C +C *** ADJUST THINGS FOR THE CASE THAT THE LIQUID SUB PREDICTS DRY AEROSOL +C + IF (WATER.LE.TINY) THEN + WATER = ZERO + DO 100 I=1,NIONS + MOLAL(I)= ZERO + 100 CONTINUE + CALL DRYCASE + GOTO 200 + ENDIF +C +C *** FIND SALT DISSOLUTIONS BETWEEN DRY & LIQUID SOLUTIONS. +C + DAMBIS = CNH4HSO - CNH4HS4 + DSOBIS = CNAHSO - CNAHSO4 + DLC = CLCO - CLC +C +C *** FIND SOLUTION AT MDRH BY WEIGHTING DRY & LIQUID SOLUTIONS. +C +C *** SOLID +C + CNH42S4 = WF*CNH42SO + ONEMWF*CNH42S4 + CNA2SO4 = WF*CNA2SO + ONEMWF*CNA2SO4 + CNAHSO4 = WF*CNAHSO + ONEMWF*CNAHSO4 + CNH4HS4 = WF*CNH4HSO + ONEMWF*CNH4HS4 + CLC = WF*CLCO + ONEMWF*CLC + CNH4NO3 = WF*CNH4N3O + ONEMWF*CNH4NO3 + CNANO3 = WF*CNANO + ONEMWF*CNANO3 + CNACL = WF*CNACLO + ONEMWF*CNACL + CNH4CL = WF*CNH4CLO + ONEMWF*CNH4CL +C +C *** LIQUID +C + WATER = ONEMWF*WATER +C + MOLAL(2)= WAER(1) - 2.D0*CNA2SO4 - CNAHSO4 - CNANO3 - + & CNACL ! NA+ + MOLAL(3)= WAER(3) - 2.D0*CNH42S4 - CNH4HS4 - CNH4CL - + & 3.D0*CLC - CNH4NO3 ! NH4+ + MOLAL(4)= WAER(5) - CNACL - CNH4CL ! CL- + MOLAL(7)= WAER(4) - CNANO3 - CNH4NO3 ! NO3- + MOLAL(6)= ONEMWF*(MOLAL(6) + DSOBIS + DAMBIS + DLC) ! HSO4- + MOLAL(5)= WAER(2) - MOLAL(6) - CLC - CNH42S4 - CNA2SO4 ! SO4-- +C + A8 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2. + IF (MOLAL(5).LE.TINY) THEN + HIEQ = SQRT(XKW *RH*WATER*WATER) ! Neutral solution + ELSE + HIEQ = A8*MOLAL(6)/MOLAL(5) + ENDIF + HIEN = MOLAL(4) + MOLAL(7) + MOLAL(6) + 2.D0*MOLAL(5) - + & MOLAL(2) - MOLAL(3) + MOLAL(1)= MAX (HIEQ, HIEN) ! H+ +C +C *** GAS (ACTIVITY COEFS FROM LIQUID SOLUTION) +C + A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+ + A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3- + A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL- +C + GNH3 = MOLAL(3)/MAX(MOLAL(1),TINY)/A2 + GHNO3 = MOLAL(1)*MOLAL(7)/A3 + GHCL = MOLAL(1)*MOLAL(4)/A4 +C +200 RETURN +C +C *** END OF SUBROUTINE CALCMDRP **************************************** +C + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCMDRPII +C +C THIS IS THE CASE WHERE THE RELATIVE HUMIDITY IS IN THE MUTUAL +C DRH REGION. THE SOLUTION IS ASSUMED TO BE THE SUM OF TWO WEIGHTED +C SOLUTIONS ; THE 'DRY' SOLUTION (SUBROUTINE DRYCASE) AND THE +C 'SATURATED LIQUID' SOLUTION (SUBROUTINE LIQCASE). (REVERSE PROBLEM) +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCMDRPII (RHI, RHDRY, RHLIQ, DRYCASE, LIQCASE) + INCLUDE 'isrpia.inc' + EXTERNAL DRYCASE, LIQCASE +C +C *** FIND WEIGHT FACTOR ********************************************** +C + IF (WFTYP.EQ.0) THEN + WF = ONE + ELSEIF (WFTYP.EQ.1) THEN + WF = 0.5D0 + ELSE + WF = (RHLIQ-RHI)/(RHLIQ-RHDRY) + ENDIF + ONEMWF = ONE - WF +C +C *** FIND FIRST SECTION ; DRY ONE ************************************ +C + CALL DRYCASE + IF (ABS(ONEMWF).LE.1D-5) GOTO 200 ! DRY AEROSOL +C + CNH42SO = CNH42S4 ! FIRST (DRY) SOLUTION + CNH4HSO = CNH4HS4 + CLCO = CLC + CNH4N3O = CNH4NO3 + CNH4CLO = CNH4CL + CNA2SO = CNA2SO4 + CNAHSO = CNAHSO4 + CNANO = CNANO3 + CNACLO = CNACL +C + CCASO = CCASO4 + CK2SO = CK2SO4 + CMGSO = CMGSO4 + CKHSO = CKHSO4 + CCAN32O = CCANO32 + CCAC2L = CCACL2 + CKN3O = CKNO3 + CKCLO = CKCL + CMGN32O = CMGNO32 + CMGC2L = CMGCL2 +C +C *** FIND SECOND SECTION ; DRY & LIQUID ****************************** +C + CNH42S4 = ZERO + CNH4HS4 = ZERO + CLC = ZERO + CNH4NO3 = ZERO + CNH4CL = ZERO + CNA2SO4 = ZERO + CNAHSO4 = ZERO + CNANO3 = ZERO + CNACL = ZERO + GNH3 = ZERO + GHNO3 = ZERO + GHCL = ZERO +C + CCASO4 = ZERO + CK2SO4 = ZERO + CMGSO4 = ZERO + CKHSO4 = ZERO + CCANO32 = ZERO + CCACL2 = ZERO + CKNO3 = ZERO + CKCL = ZERO + CMGNO32 = ZERO + CMGCL2 = ZERO +C + CALL LIQCASE ! SECOND (LIQUID) SOLUTION +C +C *** ADJUST THINGS FOR THE CASE THAT THE LIQUID SUB PREDICTS DRY AEROSOL +C + IF (WATER.LE.TINY) THEN + WATER = ZERO + DO 100 I=1,NIONS + MOLAL(I)= ZERO + 100 CONTINUE + CALL DRYCASE + GOTO 200 + ENDIF +C +C *** FIND SALT DISSOLUTIONS BETWEEN DRY & LIQUID SOLUTIONS. +C + DAMBIS = CNH4HSO - CNH4HS4 + DSOBIS = CNAHSO - CNAHSO4 + DLC = CLCO - CLC + DPOBIS = CKHSO - CKHSO4 +C +C *** FIND SOLUTION AT MDRH BY WEIGHTING DRY & LIQUID SOLUTIONS. +C +C *** SOLID +C + CNH42S4 = WF*CNH42SO + ONEMWF*CNH42S4 + CNA2SO4 = WF*CNA2SO + ONEMWF*CNA2SO4 + CNAHSO4 = WF*CNAHSO + ONEMWF*CNAHSO4 + CNH4HS4 = WF*CNH4HSO + ONEMWF*CNH4HS4 + CLC = WF*CLCO + ONEMWF*CLC + CNH4NO3 = WF*CNH4N3O + ONEMWF*CNH4NO3 + CNANO3 = WF*CNANO + ONEMWF*CNANO3 + CNACL = WF*CNACLO + ONEMWF*CNACL + CNH4CL = WF*CNH4CLO + ONEMWF*CNH4CL +C + CCASO4 = WF*CCASO + ONEMWF*CCASO4 + CK2SO4 = WF*CK2SO + ONEMWF*CK2SO4 + CMGSO4 = WF*CMGSO + ONEMWF*CMGSO4 + CKHSO4 = WF*CKHSO + ONEMWF*CKHSO4 + CCANO32 = WF*CCAN32O + ONEMWF*CCANO32 + CCACL2 = WF*CCAC2L + ONEMWF*CCACL2 + CMGNO32 = WF*CMGN32O + ONEMWF*CMGNO32 + CMGCL2 = WF*CMGC2L + ONEMWF*CMGCL2 + CKCL = WF*CKCLO + ONEMWF*CKCL +C +C *** LIQUID +C + WATER = ONEMWF*WATER +C + MOLAL(2)= WAER(1) - 2.D0*CNA2SO4 - CNAHSO4 - CNANO3 - + & CNACL ! NA+ + MOLAL(3)= WAER(3) - 2.D0*CNH42S4 - CNH4HS4 - CNH4CL - + & 3.D0*CLC - CNH4NO3 ! NH4+ + MOLAL(4)= WAER(5) - CNACL - CNH4CL - 2.D0*CCACL2 - + & 2.D0*CMGCL2 - CKCL ! CL- + MOLAL(7)= WAER(4) - CNANO3 - CNH4NO3 - CKNO3 + & - 2.D0*CCANO32 - 2.D0*CMGNO32 ! NO3- + MOLAL(6)= ONEMWF*(MOLAL(6) + DSOBIS + DAMBIS + DLC + DPOBIS) ! HSO4- + MOLAL(5)= WAER(2) - MOLAL(6) - CLC - CNH42S4 - CNA2SO4 + & - CCASO4 - CK2SO4 - CMGSO4 ! SO4-- + MOLAL(8)= WAER(6) - CCASO4 - CCANO32 - CCACL2 ! CA++ + MOLAL(9)= WAER(7) - 2.D0*CK2SO4 - CKNO3 - CKCL - CKHSO4 ! K+ + MOLAL(10)=WAER(8) - CMGSO4 - CMGNO32 - CMGCL2 ! MG++ +C + A8 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2. + IF (MOLAL(5).LE.TINY) THEN + HIEQ = SQRT(XKW *RH*WATER*WATER) ! Neutral solution + ELSE + HIEQ = A8*MOLAL(6)/MOLAL(5) + ENDIF + HIEN = MOLAL(4) + MOLAL(7) + MOLAL(6) + 2.D0*MOLAL(5) - + & MOLAL(2) - MOLAL(3) + MOLAL(1)= MAX (HIEQ, HIEN) ! H+ +C +C *** GAS (ACTIVITY COEFS FROM LIQUID SOLUTION) +C + A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+ + A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3- + A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL- +C + GNH3 = MOLAL(3)/MAX(MOLAL(1),TINY)/A2 + GHNO3 = MOLAL(1)*MOLAL(7)/A3 + GHCL = MOLAL(1)*MOLAL(4)/A4 +C +200 RETURN +C +C *** END OF SUBROUTINE CALCMDRPII ************************************** +C + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCHS4 +C *** THIS SUBROUTINE CALCULATES THE HSO4 GENERATED FROM (H,SO4). +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCHS4 (HI, SO4I, HSO4I, DELTA) + INCLUDE 'isrpia.inc' +CC CHARACTER ERRINF*40 +C +C *** IF TOO LITTLE WATER, DONT SOLVE +C + IF (WATER.LE.1d1*TINY) THEN + DELTA = ZERO + RETURN + ENDIF +C +C *** CALCULATE HSO4 SPECIATION ***************************************** +C + A8 = XK1*WATER/GAMA(7)*(GAMA(8)/GAMA(7))**2. +C + BB =-(HI + SO4I + A8) + CC = HI*SO4I - HSO4I*A8 + DD = BB*BB - 4.D0*CC +C + IF (DD.GE.ZERO) THEN + SQDD = SQRT(DD) + DELTA1 = 0.5*(-BB + SQDD) + DELTA2 = 0.5*(-BB - SQDD) + IF (HSO4I.LE.TINY) THEN + DELTA = DELTA2 + ELSEIF( HI*SO4I .GE. A8*HSO4I ) THEN + DELTA = DELTA2 + ELSEIF( HI*SO4I .LT. A8*HSO4I ) THEN + DELTA = DELTA1 + ELSE + DELTA = ZERO + ENDIF + ELSE + DELTA = ZERO + ENDIF +CCC +CCC *** COMPARE DELTA TO TOTAL H+ ; ESTIMATE EFFECT OF HSO4 *************** +CCC +CC HYD = MAX(HI, MOLAL(1)) +CC IF (HYD.GT.TINY) THEN +CC IF (DELTA/HYD.GT.0.1d0) THEN +CC WRITE (ERRINF,'(1PE10.3)') DELTA/HYD*100.0 +CC CALL PUSHERR (0020, ERRINF) +CC ENDIF +CC ENDIF +C + RETURN +C +C *** END OF SUBROUTINE CALCHS4 ***************************************** +C + END + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCPH +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCPH (GG, HI, OHI) + INCLUDE 'isrpia.inc' +C + AKW = XKW *RH*WATER*WATER + CN = SQRT(AKW) +C +C *** GG = (negative charge) - (positive charge) +C + IF (GG.GT.TINY) THEN ! H+ in excess + BB =-GG + CC =-AKW + DD = BB*BB - 4.D0*CC + HI = MAX(0.5D0*(-BB + SQRT(DD)),CN) + OHI= AKW/HI + ELSE ! OH- in excess + BB = GG + CC =-AKW + DD = BB*BB - 4.D0*CC + OHI= MAX(0.5D0*(-BB + SQRT(DD)),CN) + HI = AKW/OHI + ENDIF +C + RETURN +C +C *** END OF SUBROUTINE CALCPH ****************************************** +C + END + +C======================================================================= +C +C *** ISORROPIA CODE II +C *** SUBROUTINE CALCACT +C *** CALCULATES MULTI-COMPONENT ACTIVITY COEFFICIENTS FROM BROMLEYS +C METHOD. THE BINARY ACTIVITY COEFFICIENTS ARE CALCULATED BY +C KUSIK-MEISNER RELATION (SUBROUTINE KMTAB or SUBROUTINE KMFUL). +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCACT + INCLUDE 'isrpia.inc' +C + COMMON /DRVINP/ WI(8), RHI, TEMPI, IPROBI, METSTBLI, IACALCI, + & NADJI +C + IF (W(1)+W(4)+W(5)+W(6)+W(7)+W(8) .LE. 6.d0*TINY) THEN !Ca,K,Mg,Na,Cl,NO3=0 + CALL CALCACT1 + ELSE IF (W(1)+W(5)+W(6)+W(7)+W(8) .LE. 5.d0*TINY) THEN !Ca,K,Mg,Na,Cl=0 + CALL CALCACT2 + ELSE IF (W(6)+W(7)+W(8) .LE. 3.d0*TINY) THEN !Ca,K,Mg=0 + CALL CALCACT3 + ELSE + CALL CALCACT4 + ENDIF +C +C *** Return point ; End of subroutine +C + RETURN + END + +C======================================================================= +C +C *** ISORROPIA CODE II +C *** SUBROUTINE CALCACT4 +C *** CALCULATES MULTI-COMPONENT ACTIVITY COEFFICIENTS FROM BROMLEYS +C METHOD FOR AN AMMONIUM-SULFATE-NITRATE-CHLORIDE-SODIUM-CALCIUM-POTASSIUM-MAGNESIUM +C AEROSOL SYSTEM. THE BINARY ACTIVITY COEFFICIENTS ARE CALCULATED BY +C KUSIK-MEISNER RELATION (SUBROUTINE KMTAB or SUBROUTINE KMFUL4). +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCACT4 + INCLUDE 'isrpia.inc' +C + REAL EX10 + REAL G0(6,4),ZPL,ZMI,AGAMA,SION,H,CH,F1(6),F2A(4),F2B(4) + DOUBLE PRECISION MPL, XIJ, YJI + DATA G0/24*0D0/ + +C + GA(I,J)= (F1(I)/Z(I) + F2A(J)/Z(J+3)) / (Z(I)+Z(J+3)) - H + GB(I,J)= (F1(I)/Z(I+4) + F2B(J)/Z(J+3)) / (Z(I+4)+Z(J+3)) - H +C +C *** SAVE ACTIVITIES IN OLD ARRAY ************************************* +C + IF (FRST) THEN ! Outer loop + DO 10 I=1,NPAIR + GAMOU(I) = GAMA(I) +10 CONTINUE + ENDIF +C + DO 20 I=1,NPAIR ! Inner loop + GAMIN(I) = GAMA(I) +20 CONTINUE +C +C *** CALCULATE IONIC ACTIVITY OF SOLUTION ***************************** +C + IONIC=0.0 + DO 30 I=1,NIONS + IONIC=IONIC + MOLAL(I)*Z(I)*Z(I) +30 CONTINUE + IONIC = MAX(MIN(0.5*IONIC/WATER,100.d0), TINY) +C +C *** CALCULATE BINARY ACTIVITY COEFFICIENTS *************************** +C +C G0(1,1)=G11;G0(1,2)=G07;G0(1,3)=G08;G0(1,4)=G10;G0(2,1)=G01;G0(2,2)=G02 +C G0(2,3)=G12;G0(2,4)=G03;G0(3,1)=G06;G0(3,2)=G04;G0(3,3)=G09;G0(3,4)=G05 +C + IF (IACALC.EQ.0) THEN ! K.M.; FULL + CALL KMFUL4 (IONIC, SNGL(TEMP),G0(2,1),G0(2,2),G0(2,4), + & G0(3,2),G0(3,4),G0(3,1),G0(1,2),G0(1,3),G0(3,3), + & G0(1,4),G0(1,1),G0(2,3),G0(4,4),G0(4,1),G0(5,2), + & G0(5,3),G0(5,4),G0(5,1),G0(6,2),G0(6,4),G0(6,1)) + ELSE ! K.M.; TABULATED + CALL KMTAB (IONIC, SNGL(TEMP),G0(2,1),G0(2,2),G0(2,4), + & G0(3,2),G0(3,4),G0(3,1),G0(1,2),G0(1,3),G0(3,3), + & G0(1,4),G0(1,1),G0(2,3),G0(4,4),G0(4,1),G0(5,2), + & G0(5,3),G0(5,4),G0(5,1),G0(6,2),G0(6,4),G0(6,1)) + ENDIF +C +C *** CALCULATE MULTICOMPONENT ACTIVITY COEFFICIENTS ******************* +C + AGAMA = 0.511*(298.0/TEMP)**1.5 ! Debye Huckel const. at T + SION = SQRT(IONIC) + H = AGAMA*SION/(1+SION) +C + DO 100 I=1,4 + F1(I)=0.0 + F2A(I)=0.0 + F2B(I)=0.0 +100 CONTINUE + F1(5)=0.0 + F1(6)=0.0 +C + DO 110 I=1,3 + ZPL = Z(I) + MPL = MOLAL(I)/WATER + DO 110 J=1,4 + ZMI = Z(J+3) + CH = 0.25*(ZPL+ZMI)*(ZPL+ZMI)/IONIC + XIJ = CH*MPL + YJI = CH*MOLAL(J+3)/WATER + F1(I) = F1(I) + SNGL(YJI*(G0(I,J) + ZPL*ZMI*H)) + F2A(J) = F2A(J) + SNGL(XIJ*(G0(I,J) + ZPL*ZMI*H)) +110 CONTINUE +C + DO 330 I=4,6 + ZPL = Z(I+4) + MPL = MOLAL(I+4)/WATER + DO 330 J=1,4 + ZMI = Z(J+3) + IF (J.EQ.3) THEN + IF (I.EQ.4 .OR. I.EQ.6) THEN + GO TO 330 + ENDIF + ENDIF + CH = 0.25*(ZPL+ZMI)*(ZPL+ZMI)/IONIC + XIJ = CH*MPL + YJI = CH*MOLAL(J+3)/WATER + F1(I) = F1(I) + SNGL(YJI*(G0(I,J) + ZPL*ZMI*H)) + F2B(J) = F2B(J) + SNGL(XIJ*(G0(I,J) + ZPL*ZMI*H)) +330 CONTINUE + +C +C *** LOG10 OF ACTIVITY COEFFICIENTS *********************************** +C + GAMA(01) = GA(2,1)*ZZ(01) ! NACL + GAMA(02) = GA(2,2)*ZZ(02) ! NA2SO4 + GAMA(03) = GA(2,4)*ZZ(03) ! NANO3 + GAMA(04) = GA(3,2)*ZZ(04) ! (NH4)2SO4 + GAMA(05) = GA(3,4)*ZZ(05) ! NH4NO3 + GAMA(06) = GA(3,1)*ZZ(06) ! NH4CL + GAMA(07) = GA(1,2)*ZZ(07) ! 2H-SO4 + GAMA(08) = GA(1,3)*ZZ(08) ! H-HSO4 + GAMA(09) = GA(3,3)*ZZ(09) ! NH4HSO4 + GAMA(10) = GA(1,4)*ZZ(10) ! HNO3 + GAMA(11) = GA(1,1)*ZZ(11) ! HCL + GAMA(12) = GA(2,3)*ZZ(12) ! NAHSO4 + GAMA(13) = 0.20*(3.0*GAMA(04)+2.0*GAMA(09)) ! LC ; SCAPE +CC GAMA(13) = 0.50*(GAMA(04)+GAMA(09)) ! LC ; SEQUILIB +CC GAMA(13) = 0.25*(3.0*GAMA(04)+GAMA(07)) ! LC ; AIM + GAMA(14) = 0.0d0 ! CASO4 + GAMA(15) = GB(4,4)*ZZ(15) ! CA(NO3)2 + GAMA(16) = GB(4,1)*ZZ(16) ! CACL2 + GAMA(17) = GB(5,2)*ZZ(17) ! K2SO4 + GAMA(18) = GB(5,3)*ZZ(18) ! KHSO4 + GAMA(19) = GB(5,4)*ZZ(19) ! KNO3 + GAMA(20) = GB(5,1)*ZZ(20) ! KCL + GAMA(21) = GB(6,2)*ZZ(21) ! MGSO4 + GAMA(22) = GB(6,4)*ZZ(22) ! MG(NO3)2 + GAMA(23) = GB(6,1)*ZZ(23) ! MGCL2 +C +C *** CONVERT LOG (GAMA) COEFFICIENTS TO GAMA ************************** +C + DO 200 I=1,NPAIR + GAMA(I)=MAX(-5.0d0, MIN(GAMA(I),5.0d0) ) ! F77 LIBRARY ROUTINE + GAMA(I)=10.0**GAMA(I) +CC GAMA(I)=EX10(SNGL(GAMA(I)), 5.0) ! CUTOFF SET TO [-5,5] + 200 CONTINUE +C +C *** SETUP ACTIVITY CALCULATION FLAGS ******************************** +C +C OUTER CALCULATION LOOP ; ONLY IF FRST=.TRUE. +C + IF (FRST) THEN + ERROU = ZERO ! CONVERGENCE CRITERION + DO 210 I=1,NPAIR + ERROU=MAX(ERROU, ABS((GAMOU(I)-GAMA(I))/GAMOU(I))) +210 CONTINUE + CALAOU = ERROU .GE. EPSACT ! SETUP FLAGS + FRST =.FALSE. + ENDIF +C +C INNER CALCULATION LOOP ; ALWAYS +C + ERRIN = ZERO ! CONVERGENCE CRITERION + DO 220 I=1,NPAIR + ERRIN = MAX (ERRIN, ABS((GAMIN(I)-GAMA(I))/GAMIN(I))) +220 CONTINUE + CALAIN = ERRIN .GE. EPSACT +C + ICLACT = ICLACT + 1 ! Increment ACTIVITY call counter +C +C *** END OF SUBROUTINE ACTIVITY **************************************** +C + RETURN + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCACT3 +C *** CALCULATES MULTI-COMPONENT ACTIVITY COEFFICIENTS FROM BROMLEYS +C METHOD FOR AN AMMONIUM-SULFATE-NITRATE-CHLORIDE-SODIUM AEROSOL SYSTEM. +C THE BINARY ACTIVITY COEFFICIENTS ARE CALCULATED BY +C KUSIK-MEISNER RELATION (SUBROUTINE KMTAB or SUBROUTINE KMFUL3). +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCACT3 + INCLUDE 'isrpia.inc' +C + REAL EX10, URF + REAL G0(6,4),ZPL,ZMI,AGAMA,SION,H,CH,F1(3),F2(4) + DOUBLE PRECISION MPL, XIJ, YJI + PARAMETER (URF=0.5) + DATA G0/24*0D0/ +C PARAMETER (LN10=2.30258509299404568402D0) +C + G(I,J)= (F1(I)/Z(I) + F2(J)/Z(J+3)) / (Z(I)+Z(J+3)) - H +C +C *** SAVE ACTIVITIES IN OLD ARRAY ************************************* +C + IF (FRST) THEN ! Outer loop + DO 10 I=1,13 + GAMOU(I) = GAMA(I) +10 CONTINUE + ENDIF +C + DO 20 I=1,13 ! Inner loop + GAMIN(I) = GAMA(I) +20 CONTINUE +C +C *** CALCULATE IONIC ACTIVITY OF SOLUTION ***************************** +C + IONIC=0.0 + DO 30 I=1,7 + IONIC=IONIC + MOLAL(I)*Z(I)*Z(I) +30 CONTINUE + IONIC = MAX(MIN(0.5*IONIC/WATER,100.d0), TINY) +C +C *** CALCULATE BINARY ACTIVITY COEFFICIENTS *************************** +C +C G0(1,1)=G11;G0(1,2)=G07;G0(1,3)=G08;G0(1,4)=G10;G0(2,1)=G01;G0(2,2)=G02 +C G0(2,3)=G12;G0(2,4)=G03;G0(3,1)=G06;G0(3,2)=G04;G0(3,3)=G09;G0(3,4)=G05 +C + IF (IACALC.EQ.0) THEN ! K.M.; FULL + CALL KMFUL3 (IONIC, SNGL(TEMP),G0(2,1),G0(2,2),G0(2,4), + & G0(3,2),G0(3,4),G0(3,1),G0(1,2),G0(1,3),G0(3,3), + & G0(1,4),G0(1,1),G0(2,3)) + ELSE ! K.M.; TABULATED + CALL KMTAB (IONIC, SNGL(TEMP),G0(2,1),G0(2,2),G0(2,4), + & G0(3,2),G0(3,4),G0(3,1),G0(1,2),G0(1,3),G0(3,3), + & G0(1,4),G0(1,1),G0(2,3),G0(4,4),G0(4,1),G0(5,2), + & G0(5,3),G0(5,4),G0(5,1),G0(6,2),G0(6,4),G0(6,1)) + ENDIF +C +C *** CALCULATE MULTICOMPONENT ACTIVITY COEFFICIENTS ******************* +C + AGAMA = 0.511*(298.0/TEMP)**1.5 ! Debye Huckel const. at T + SION = SQRT(IONIC) + H = AGAMA*SION/(1+SION) +C + DO 100 I=1,3 + F1(I)=0.0 + F2(I)=0.0 +100 CONTINUE + F2(4)=0.0 +C + DO 110 I=1,3 + ZPL = Z(I) + MPL = MOLAL(I)/WATER + DO 110 J=1,4 + ZMI = Z(J+3) + CH = 0.25*(ZPL+ZMI)*(ZPL+ZMI)/IONIC + XIJ = CH*MPL + YJI = CH*MOLAL(J+3)/WATER + F1(I) = F1(I) + SNGL(YJI*(G0(I,J) + ZPL*ZMI*H)) + F2(J) = F2(J) + SNGL(XIJ*(G0(I,J) + ZPL*ZMI*H)) +110 CONTINUE +C +C *** LOG10 OF ACTIVITY COEFFICIENTS *********************************** +C + GAMA(01) = G(2,1)*ZZ(01) ! NACL + GAMA(02) = G(2,2)*ZZ(02) ! NA2SO4 + GAMA(03) = G(2,4)*ZZ(03) ! NANO3 + GAMA(04) = G(3,2)*ZZ(04) ! (NH4)2SO4 + GAMA(05) = G(3,4)*ZZ(05) ! NH4NO3 + GAMA(06) = G(3,1)*ZZ(06) ! NH4CL + GAMA(07) = G(1,2)*ZZ(07) ! 2H-SO4 + GAMA(08) = G(1,3)*ZZ(08) ! H-HSO4 + GAMA(09) = G(3,3)*ZZ(09) ! NH4HSO4 + GAMA(10) = G(1,4)*ZZ(10) ! HNO3 + GAMA(11) = G(1,1)*ZZ(11) ! HCL + GAMA(12) = G(2,3)*ZZ(12) ! NAHSO4 + GAMA(13) = 0.20*(3.0*GAMA(04)+2.0*GAMA(09)) ! LC ; SCAPE +CC GAMA(13) = 0.50*(GAMA(04)+GAMA(09)) ! LC ; SEQUILIB +CC GAMA(13) = 0.25*(3.0*GAMA(04)+GAMA(07)) ! LC ; AIM +C +C *** CONVERT LOG (GAMA) COEFFICIENTS TO GAMA ************************** +C + DO 200 I=1,13 + GAMA(I)=MAX(-5.0d0, MIN(GAMA(I),5.0d0) ) ! F77 LIBRARY ROUTINE + GAMA(I)=10.0**GAMA(I) +C GAMA(I)=EXP(LN10*GAMA(I)) +CC GAMA(I)=EX10(SNGL(GAMA(I)), 5.0) ! CUTOFF SET TO [-5,5] +C GAMA(I) = GAMIN(I)*(1.0-URF) + URF*GAMA(I) ! Under-relax GAMA's + 200 CONTINUE +C +C *** SETUP ACTIVITY CALCULATION FLAGS ********************************* +C +C OUTER CALCULATION LOOP ; ONLY IF FRST=.TRUE. +C + IF (FRST) THEN + ERROU = ZERO ! CONVERGENCE CRITERION + DO 210 I=1,13 + ERROU=MAX(ERROU, ABS((GAMOU(I)-GAMA(I))/GAMOU(I))) +210 CONTINUE + CALAOU = ERROU .GE. EPSACT ! SETUP FLAGS + FRST =.FALSE. + ENDIF +C +C INNER CALCULATION LOOP ; ALWAYS +C + ERRIN = ZERO ! CONVERGENCE CRITERION + DO 220 I=1,13 + ERRIN = MAX (ERRIN, ABS((GAMIN(I)-GAMA(I))/GAMIN(I))) +220 CONTINUE + CALAIN = ERRIN .GE. EPSACT +C + ICLACT = ICLACT + 1 ! Increment ACTIVITY call counter +C +C *** END OF SUBROUTINE ACTIVITY **************************************** +C + RETURN + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCACT2 +C *** CALCULATES MULTI-COMPONENT ACTIVITY COEFFICIENTS FROM BROMLEYS +C METHOD FOR AN AMMONIUM-SULFATE-NITRATE AEROSOL SYSTEM. +C THE BINARY ACTIVITY COEFFICIENTS ARE CALCULATED BY +C KUSIK-MEISNER RELATION (SUBROUTINE KMTAB or SUBROUTINE KMFUL2). +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCACT2 + INCLUDE 'isrpia.inc' +C + REAL EX10, URF + REAL G0(6,4),ZPL,ZMI,AGAMA,SION,H,CH,F1(3),F2(4) + DOUBLE PRECISION MPL, XIJ, YJI + PARAMETER (URF=0.5) + DATA G0/24*0D0/ +C PARAMETER (LN10=2.30258509299404568402D0) +C + G(I,J)= (F1(I)/Z(I) + F2(J)/Z(J+3)) / (Z(I)+Z(J+3)) - H +C +C *** SAVE ACTIVITIES IN OLD ARRAY ************************************* +C + IF (FRST) THEN ! Outer loop + DO 10 I=7,10 + GAMOU(I) = GAMA(I) +10 CONTINUE + GAMOU(4) = GAMA(4) + GAMOU(5) = GAMA(5) + GAMOU(13) = GAMA(13) + ENDIF +C + DO 20 I=7,10 ! Inner loop + GAMIN(I) = GAMA(I) +20 CONTINUE + GAMIN(4) = GAMA(4) + GAMIN(5) = GAMA(5) + GAMIN(13) = GAMA(13) +C +C *** CALCULATE IONIC ACTIVITY OF SOLUTION ***************************** +C + IONIC=0.0 + MOLAL(2) = ZERO + MOLAL(4) = ZERO + DO 30 I=1,7 + IONIC=IONIC + MOLAL(I)*Z(I)*Z(I) +30 CONTINUE + IONIC = MAX(MIN(0.5*IONIC/WATER,100.d0), TINY) +C +C *** CALCULATE BINARY ACTIVITY COEFFICIENTS *************************** +C +C G0(1,1)=G11;G0(1,2)=G07;G0(1,3)=G08;G0(1,4)=G10;G0(2,1)=G01;G0(2,2)=G02 +C G0(2,3)=G12;G0(2,4)=G03;G0(3,1)=G06;G0(3,2)=G04;G0(3,3)=G09;G0(3,4)=G05 +C + IF (IACALC.EQ.0) THEN ! K.M.; FULL + CALL KMFUL2 (IONIC, SNGL(TEMP),G0(3,2),G0(3,4),G0(1,2), + & G0(1,3),G0(3,3),G0(1,4)) + ELSE ! K.M.; TABULATED + CALL KMTAB (IONIC, SNGL(TEMP),G0(2,1),G0(2,2),G0(2,4), + & G0(3,2),G0(3,4),G0(3,1),G0(1,2),G0(1,3),G0(3,3), + & G0(1,4),G0(1,1),G0(2,3),G0(4,4),G0(4,1),G0(5,2), + & G0(5,3),G0(5,4),G0(5,1),G0(6,2),G0(6,4),G0(6,1)) + ENDIF +C +C *** CALCULATE MULTICOMPONENT ACTIVITY COEFFICIENTS ******************* +C + AGAMA = 0.511*(298.0/TEMP)**1.5 ! Debye Huckel const. at T + SION = SQRT(IONIC) + H = AGAMA*SION/(1+SION) +C + DO 100 I=1,3 + F1(I)=0.0 + F2(I)=0.0 +100 CONTINUE + F2(4)=0.0 +C + DO 110 I=1,3,2 + ZPL = Z(I) + MPL = MOLAL(I)/WATER + DO 110 J=2,4 + ZMI = Z(J+3) + CH = 0.25*(ZPL+ZMI)*(ZPL+ZMI)/IONIC + XIJ = CH*MPL + YJI = CH*MOLAL(J+3)/WATER + F1(I) = F1(I) + SNGL(YJI*(G0(I,J) + ZPL*ZMI*H)) + F2(J) = F2(J) + SNGL(XIJ*(G0(I,J) + ZPL*ZMI*H)) +110 CONTINUE +C +C *** LOG10 OF ACTIVITY COEFFICIENTS *********************************** +C +C GAMA(01) = G(2,1)*ZZ(01) ! NACL +C GAMA(02) = G(2,2)*ZZ(02) ! NA2SO4 +C GAMA(03) = G(2,4)*ZZ(03) ! NANO3 + GAMA(04) = G(3,2)*ZZ(04) ! (NH4)2SO4 + GAMA(05) = G(3,4)*ZZ(05) ! NH4NO3 +C GAMA(06) = G(3,1)*ZZ(06) ! NH4CL + GAMA(07) = G(1,2)*ZZ(07) ! 2H-SO4 + GAMA(08) = G(1,3)*ZZ(08) ! H-HSO4 + GAMA(09) = G(3,3)*ZZ(09) ! NH4HSO4 + GAMA(10) = G(1,4)*ZZ(10) ! HNO3 +C GAMA(11) = G(1,1)*ZZ(11) ! HCL +C GAMA(12) = G(2,3)*ZZ(12) ! NAHSO4 + GAMA(13) = 0.20*(3.0*GAMA(04)+2.0*GAMA(09)) ! LC ; SCAPE +CC GAMA(13) = 0.50*(GAMA(04)+GAMA(09)) ! LC ; SEQUILIB +CC GAMA(13) = 0.25*(3.0*GAMA(04)+GAMA(07)) ! LC ; AIM +C +C *** CONVERT LOG (GAMA) COEFFICIENTS TO GAMA ************************** +C + DO 200 I=7,10 + GAMA(I)=MAX(-5.0d0, MIN(GAMA(I),5.0d0) ) ! F77 LIBRARY ROUTINE + GAMA(I)=10.0**GAMA(I) +C GAMA(I)=EXP(LN10*GAMA(I)) +CC GAMA(I)=EX10(SNGL(GAMA(I)), 5.0) ! CUTOFF SET TO [-5,5] +C GAMA(I) = GAMIN(I)*(1.0-URF) + URF*GAMA(I) ! Under-relax GAMA's + 200 CONTINUE +C + GAMA(4)=MAX(-5.0d0, MIN(GAMA(4),5.0d0) ) ! F77 LIBRARY ROUTINE + GAMA(4)=10.0**GAMA(4) +C GAMA(I)=EXP(LN10*GAMA(I)) +CC GAMA(I)=EX10(SNGL(GAMA(I)), 5.0) ! CUTOFF SET TO [-5,5] +C GAMA(4) = GAMIN(4)*(1.0-URF) + URF*GAMA(4) ! Under-relax GAMA's +C + GAMA(5)=MAX(-5.0d0, MIN(GAMA(5),5.0d0) ) ! F77 LIBRARY ROUTINE + GAMA(5)=10.0**GAMA(5) +C GAMA(I)=EXP(LN10*GAMA(I)) +CC GAMA(I)=EX10(SNGL(GAMA(I)), 5.0) ! CUTOFF SET TO [-5,5] +C GAMA(5) = GAMIN(5)*(1.0-URF) + URF*GAMA(I) ! Under-relax GAMA's +C + GAMA(13)=MAX(-5.0d0, MIN(GAMA(13),5.0d0) ) ! F77 LIBRARY ROUTINE + GAMA(13)=10.0**GAMA(13) +C GAMA(I)=EXP(LN10*GAMA(I)) +CC GAMA(I)=EX10(SNGL(GAMA(I)), 5.0) ! CUTOFF SET TO [-5,5] +C GAMA(13) = GAMIN(13)*(1.0-URF) + URF*GAMA(13) ! Under-relax GAMA's +C +C *** SETUP ACTIVITY CALCULATION FLAGS ********************************* +C +C OUTER CALCULATION LOOP ; ONLY IF FRST=.TRUE. +C + IF (FRST) THEN + ERROU = ZERO ! CONVERGENCE CRITERION + DO 210 I=7,10 + ERROU=MAX(ERROU, ABS((GAMOU(I)-GAMA(I))/GAMOU(I))) +210 CONTINUE + ERROU=MAX(ERROU, ABS((GAMOU(4)-GAMA(4))/GAMOU(4))) + ERROU=MAX(ERROU, ABS((GAMOU(5)-GAMA(5))/GAMOU(5))) + ERROU=MAX(ERROU, ABS((GAMOU(13)-GAMA(13))/GAMOU(13))) +C + CALAOU = ERROU .GE. EPSACT ! SETUP FLAGS + FRST =.FALSE. + ENDIF +C +C INNER CALCULATION LOOP ; ALWAYS +C + ERRIN = ZERO ! CONVERGENCE CRITERION + DO 220 I=7,10 + ERRIN = MAX (ERRIN, ABS((GAMIN(I)-GAMA(I))/GAMIN(I))) +220 CONTINUE + ERRIN = MAX (ERRIN, ABS((GAMIN(4)-GAMA(4))/GAMIN(4))) + ERRIN = MAX (ERRIN, ABS((GAMIN(5)-GAMA(5))/GAMIN(5))) + ERRIN = MAX (ERRIN, ABS((GAMIN(13)-GAMA(13))/GAMIN(13))) + CALAIN = ERRIN .GE. EPSACT +C + ICLACT = ICLACT + 1 ! Increment ACTIVITY call counter +C +C *** END OF SUBROUTINE ACTIVITY **************************************** +C + RETURN + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE CALCACT1 +C *** CALCULATES MULTI-COMPONENT ACTIVITY COEFFICIENTS FROM BROMLEYS +C METHOD FOR AN AMMONIUM-SULFATE AEROSOL SYSTEM. +C THE BINARY ACTIVITY COEFFICIENTS ARE CALCULATED BY +C KUSIK-MEISNER RELATION (SUBROUTINE KMTAB or SUBROUTINE KMFUL1). +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE CALCACT1 + INCLUDE 'isrpia.inc' +C + REAL EX10, URF + REAL G0(6,4),ZPL,ZMI,AGAMA,SION,H,CH,F1(3),F2(4) + DOUBLE PRECISION MPL, XIJ, YJI + PARAMETER (URF=0.5) + DATA G0/24*0D0/ +C PARAMETER (LN10=2.30258509299404568402D0) +C + G(I,J)= (F1(I)/Z(I) + F2(J)/Z(J+3)) / (Z(I)+Z(J+3)) - H +C +C *** SAVE ACTIVITIES IN OLD ARRAY ************************************* +C + IF (FRST) THEN ! Outer loop + DO 10 I=7,9 + GAMOU(I) = GAMA(I) +10 CONTINUE + GAMOU(4) = GAMA(4) +C GAMOU(5) = GAMA(5) + GAMOU(13) = GAMA(13) + ENDIF +C + DO 20 I=7,9 ! Inner loop + GAMIN(I) = GAMA(I) +20 CONTINUE + GAMIN(4) = GAMA(4) +C GAMIN(5) = GAMA(5) + GAMIN(13) = GAMA(13) +C +C *** CALCULATE IONIC ACTIVITY OF SOLUTION ***************************** +C + IONIC=0.0 + MOLAL(2) = ZERO + MOLAL(4) = ZERO + MOLAL(7) = ZERO + DO 30 I=1,7 + IONIC=IONIC + MOLAL(I)*Z(I)*Z(I) +30 CONTINUE + IONIC = MAX(MIN(0.5*IONIC/WATER,100.d0), TINY) +C +C *** CALCULATE BINARY ACTIVITY COEFFICIENTS *************************** +C +C G0(1,1)=G11;G0(1,2)=G07;G0(1,3)=G08;G0(1,4)=G10;G0(2,1)=G01;G0(2,2)=G02 +C G0(2,3)=G12;G0(2,4)=G03;G0(3,1)=G06;G0(3,2)=G04;G0(3,3)=G09;G0(3,4)=G05 +C + IF (IACALC.EQ.0) THEN ! K.M.; FULL + CALL KMFUL1 (IONIC, SNGL(TEMP),G0(3,2),G0(1,2), + & G0(1,3),G0(3,3)) + ELSE ! K.M.; TABULATED + CALL KMTAB (IONIC, SNGL(TEMP),G0(2,1),G0(2,2),G0(2,4), + & G0(3,2),G0(3,4),G0(3,1),G0(1,2),G0(1,3),G0(3,3), + & G0(1,4),G0(1,1),G0(2,3),G0(4,4),G0(4,1),G0(5,2), + & G0(5,3),G0(5,4),G0(5,1),G0(6,2),G0(6,4),G0(6,1)) + ENDIF +C +C *** CALCULATE MULTICOMPONENT ACTIVITY COEFFICIENTS ******************* +C + AGAMA = 0.511*(298.0/TEMP)**1.5 ! Debye Huckel const. at T + SION = SQRT(IONIC) + H = AGAMA*SION/(1+SION) +C + DO 100 I=1,3 + F1(I)=0.0 + F2(I)=0.0 +100 CONTINUE + F2(4)=0.0 +C + DO 110 I=1,3,2 + ZPL = Z(I) + MPL = MOLAL(I)/WATER + DO 110 J=2,3 + ZMI = Z(J+3) + CH = 0.25*(ZPL+ZMI)*(ZPL+ZMI)/IONIC + XIJ = CH*MPL + YJI = CH*MOLAL(J+3)/WATER + F1(I) = F1(I) + SNGL(YJI*(G0(I,J) + ZPL*ZMI*H)) + F2(J) = F2(J) + SNGL(XIJ*(G0(I,J) + ZPL*ZMI*H)) +110 CONTINUE +C +C *** LOG10 OF ACTIVITY COEFFICIENTS *********************************** +C +C GAMA(01) = G(2,1)*ZZ(01) ! NACL +C GAMA(02) = G(2,2)*ZZ(02) ! NA2SO4 +C GAMA(03) = G(2,4)*ZZ(03) ! NANO3 + GAMA(04) = G(3,2)*ZZ(04) ! (NH4)2SO4 +C GAMA(05) = G(3,4)*ZZ(05) ! NH4NO3 +C GAMA(06) = G(3,1)*ZZ(06) ! NH4CL + GAMA(07) = G(1,2)*ZZ(07) ! 2H-SO4 + GAMA(08) = G(1,3)*ZZ(08) ! H-HSO4 + GAMA(09) = G(3,3)*ZZ(09) ! NH4HSO4 +C GAMA(09) = 0.5*(GAMA(04)+GAMA(07)) ! NH4HSO4 ; AIM (Wexler & Seinfeld, 1991) +C GAMA(10) = G(1,4)*ZZ(10) ! HNO3 +C GAMA(11) = G(1,1)*ZZ(11) ! HCL +C GAMA(12) = G(2,3)*ZZ(12) ! NAHSO4 + GAMA(13) = 0.20*(3.0*GAMA(04)+2.0*GAMA(09)) ! LC ; SCAPE +CC GAMA(13) = 0.50*(GAMA(04)+GAMA(09)) ! LC ; SEQUILIB +CC GAMA(13) = 0.25*(3.0*GAMA(04)+GAMA(07)) ! LC ; AIM +C +C *** CONVERT LOG (GAMA) COEFFICIENTS TO GAMA ************************** +C + DO 200 I=7,9 + GAMA(I)=MAX(-5.0d0, MIN(GAMA(I),5.0d0) ) ! F77 LIBRARY ROUTINE + GAMA(I)=10.0**GAMA(I) +C GAMA(I)=EXP(LN10*GAMA(I)) +CC GAMA(I)=EX10(SNGL(GAMA(I)), 5.0) ! CUTOFF SET TO [-5,5] +C GAMA(I) = GAMIN(I)*(1.0-URF) + URF*GAMA(I) ! Under-relax GAMA's + 200 CONTINUE +C + GAMA(4)=MAX(-5.0d0, MIN(GAMA(4),5.0d0) ) ! F77 LIBRARY ROUTINE + GAMA(4)=10.0**GAMA(4) +C GAMA(I)=EXP(LN10*GAMA(I)) +CC GAMA(I)=EX10(SNGL(GAMA(I)), 5.0) ! CUTOFF SET TO [-5,5] +C GAMA(4) = GAMIN(4)*(1.0-URF) + URF*GAMA(4) ! Under-relax GAMA's +C +C GAMA(5)=MAX(-5.0d0, MIN(GAMA(5),5.0d0) ) ! F77 LIBRARY ROUTINE +C GAMA(5)=10.0**GAMA(5) +CC GAMA(I)=EXP(LN10*GAMA(I)) +CCC GAMA(I)=EX10(SNGL(GAMA(I)), 5.0) ! CUTOFF SET TO [-5,5] +C GAMA(5) = GAMIN(5)*(1.0-URF) + URF*GAMA(I) ! Under-relax GAMA's +C + GAMA(13)=MAX(-5.0d0, MIN(GAMA(13),5.0d0) ) ! F77 LIBRARY ROUTINE + GAMA(13)=10.0**GAMA(13) +C GAMA(I)=EXP(LN10*GAMA(I)) +CC GAMA(I)=EX10(SNGL(GAMA(I)), 5.0) ! CUTOFF SET TO [-5,5] +C GAMA(13) = GAMIN(13)*(1.0-URF) + URF*GAMA(13) ! Under-relax GAMA's +C +C *** SETUP ACTIVITY CALCULATION FLAGS ********************************* +C +C OUTER CALCULATION LOOP ; ONLY IF FRST=.TRUE. +C + IF (FRST) THEN + ERROU = ZERO ! CONVERGENCE CRITERION + DO 210 I=7,9 + ERROU=MAX(ERROU, ABS((GAMOU(I)-GAMA(I))/GAMOU(I))) +210 CONTINUE + ERROU=MAX(ERROU, ABS((GAMOU(4)-GAMA(4))/GAMOU(4))) +C ERROU=MAX(ERROU, ABS((GAMOU(5)-GAMA(5))/GAMOU(5))) + ERROU=MAX(ERROU, ABS((GAMOU(13)-GAMA(13))/GAMOU(13))) +C + CALAOU = ERROU .GE. EPSACT ! SETUP FLAGS + FRST =.FALSE. + ENDIF +C +C INNER CALCULATION LOOP ; ALWAYS +C + ERRIN = ZERO ! CONVERGENCE CRITERION + DO 220 I=7,9 + ERRIN = MAX (ERRIN, ABS((GAMIN(I)-GAMA(I))/GAMIN(I))) +220 CONTINUE + ERRIN = MAX (ERRIN, ABS((GAMIN(4)-GAMA(4))/GAMIN(4))) +C ERRIN = MAX (ERRIN, ABS((GAMIN(5)-GAMA(5))/GAMIN(5))) + ERRIN = MAX (ERRIN, ABS((GAMIN(13)-GAMA(13))/GAMIN(13))) + CALAIN = ERRIN .GE. EPSACT +C + ICLACT = ICLACT + 1 ! Increment ACTIVITY call counter +C +C *** END OF SUBROUTINE ACTIVITY **************************************** +C + RETURN + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE RSTGAM +C *** RESETS ACTIVITY COEFFICIENT ARRAYS TO DEFAULT VALUE OF 0.1 +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE RSTGAM + INCLUDE 'isrpia.inc' +C + DO 10 I=1, NPAIR + GAMA(I) = 0.1 +10 CONTINUE +C +C *** END OF SUBROUTINE RSTGAM ****************************************** +C + RETURN + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE RSTGAMP +C *** RESETS ACTIVITY COEFFICIENT ARRAYS TO DEFAULT VALUE OF 0.1 IF +C *** GREATER THAN THE THRESHOLD VALUE. +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE RSTGAMP + INCLUDE 'isrpia.inc' + DOUBLE PRECISION GMAX, GTHRESH + INTEGER I +C + GTHRESH = 100.D0 + GMAX = 0.1D0 + DO I=1, NPAIR + GMAX = MAX(GMAX,GAMA(I)) + END DO + IF ((GMAX) .GT. (GTHRESH)) THEN + DO I = 1,NPAIR + GAMA(I) = 1.D-1 + GAMIN(I) = GREAT + GAMOU(I) = GREAT + END DO + CALAOU = .TRUE. + FRST = .TRUE. + ENDIF +C + END SUBROUTINE RSTGAMP +C +C======================================================================= +C +C *** ISORROPIA CODE II +C *** SUBROUTINE KMFUL4 +C *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD +C FOR AN AMMONIUM-SULFATE-NITRATE-CHLORIDE-SODIUM-CALCIUM-POTASSIUM-MAGNESIUM +C AEROSOL SYSTEM. +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE KMFUL4 (IONIC,TEMP,G01,G02,G03,G04,G05,G06,G07,G08,G09, + & G10,G11,G12,G15,G16,G17,G18,G19,G20, + & G21,G22,G23) + REAL Ionic, TEMP + DATA Z01,Z02,Z03,Z04,Z05,Z06,Z07,Z08,Z10,Z11,Z15,Z16,Z17,Z19,Z20, + & Z21,Z22,Z23/1, 2, 1, 2, 1, 1, 2, 1, 1, 1, 2, 2, 2, 1, 1, 4, + & 2, 2/ +C + SION = SQRT(IONIC) +C +C *** Coefficients at 25 oC +C + CALL MKBI(2.230, IONIC, SION, Z01, G01) + CALL MKBI(-0.19, IONIC, SION, Z02, G02) + CALL MKBI(-0.39, IONIC, SION, Z03, G03) + CALL MKBI(-0.25, IONIC, SION, Z04, G04) + CALL MKBI(-1.15, IONIC, SION, Z05, G05) + CALL MKBI(0.820, IONIC, SION, Z06, G06) + CALL MKBI(-.100, IONIC, SION, Z07, G07) + CALL MKBI(8.000, IONIC, SION, Z08, G08) + CALL MKBI(2.600, IONIC, SION, Z10, G10) + CALL MKBI(6.000, IONIC, SION, Z11, G11) + CALL MKBI(0.930, IONIC, SION, Z15, G15) + CALL MKBI(2.400, IONIC, SION, Z16, G16) + CALL MKBI(-0.25, IONIC, SION, Z17, G17) + CALL MKBI(-2.33, IONIC, SION, Z19, G19) + CALL MKBI(0.920, IONIC, SION, Z20, G20) + CALL MKBI(0.150, IONIC, SION, Z21, G21) + CALL MKBI(2.320, IONIC, SION, Z22, G22) + CALL MKBI(2.900, IONIC, SION, Z23, G23) +C +C *** Correct for T other than 298 K +C + TI = TEMP-273.0 + TC = TI-25.0 + IF (ABS(TC) .GT. 1.0) THEN + CF1 = 1.125-0.005*TI + CF2 = (0.125-0.005*TI)*(0.039*IONIC**0.92-0.41*SION/(1.+SION)) + G01 = CF1*G01 - CF2*Z01 + G02 = CF1*G02 - CF2*Z02 + G03 = CF1*G03 - CF2*Z03 + G04 = CF1*G04 - CF2*Z04 + G05 = CF1*G05 - CF2*Z05 + G06 = CF1*G06 - CF2*Z06 + G07 = CF1*G07 - CF2*Z07 + G08 = CF1*G08 - CF2*Z08 + G10 = CF1*G10 - CF2*Z10 + G11 = CF1*G11 - CF2*Z11 + G15 = CF1*G15 - CF2*Z15 + G16 = CF1*G16 - CF2*Z16 + G17 = CF1*G17 - CF2*Z17 + G19 = CF1*G19 - CF2*Z19 + G20 = CF1*G20 - CF2*Z20 + G21 = CF1*G21 - CF2*Z21 + G22 = CF1*G22 - CF2*Z22 + G23 = CF1*G23 - CF2*Z23 + + ENDIF +C + G09 = G06 + G08 - G11 + G12 = G01 + G08 - G11 + G18 = G08 + G20 - G11 +C +C *** Return point ; End of subroutine +C + RETURN + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE KMFUL3 +C *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD +C FOR AN AMMONIUM-SULFATE-NITRATE-CHLORIDE-SODIUM AEROSOL SYSTEM. +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE KMFUL3 (IONIC,TEMP,G01,G02,G03,G04,G05,G06,G07,G08,G09, + & G10,G11,G12) + REAL Ionic, TEMP + DATA Z01,Z02,Z03,Z04,Z05,Z06,Z07,Z08,Z10,Z11 + & /1, 2, 1, 2, 1, 1, 2, 1, 1, 1/ +C + SION = SQRT(IONIC) +C +C *** Coefficients at 25 oC +C + CALL MKBI(2.230, IONIC, SION, Z01, G01) + CALL MKBI(-0.19, IONIC, SION, Z02, G02) + CALL MKBI(-0.39, IONIC, SION, Z03, G03) + CALL MKBI(-0.25, IONIC, SION, Z04, G04) + CALL MKBI(-1.15, IONIC, SION, Z05, G05) + CALL MKBI(0.820, IONIC, SION, Z06, G06) + CALL MKBI(-.100, IONIC, SION, Z07, G07) + CALL MKBI(8.000, IONIC, SION, Z08, G08) + CALL MKBI(2.600, IONIC, SION, Z10, G10) + CALL MKBI(6.000, IONIC, SION, Z11, G11) +C +C *** Correct for T other than 298 K +C + TI = TEMP-273.0 + TC = TI-25.0 + IF (ABS(TC) .GT. 1.0) THEN + CF1 = 1.125-0.005*TI + CF2 = (0.125-0.005*TI)*(0.039*IONIC**0.92-0.41*SION/(1.+SION)) + G01 = CF1*G01 - CF2*Z01 + G02 = CF1*G02 - CF2*Z02 + G03 = CF1*G03 - CF2*Z03 + G04 = CF1*G04 - CF2*Z04 + G05 = CF1*G05 - CF2*Z05 + G06 = CF1*G06 - CF2*Z06 + G07 = CF1*G07 - CF2*Z07 + G08 = CF1*G08 - CF2*Z08 + G10 = CF1*G10 - CF2*Z10 + G11 = CF1*G11 - CF2*Z11 + ENDIF +C + G09 = G06 + G08 - G11 + G12 = G01 + G08 - G11 +C +C *** Return point ; End of subroutine +C + RETURN + END +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE KMFUL2 +C *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD +C FOR AN AMMONIUM-SULFATE-NITRATE AEROSOL SYSTEM. +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE KMFUL2 (IONIC,TEMP,G04,G05,G07,G08,G09,G10) + REAL Ionic, TEMP + REAL G06, G11 + DATA Z01,Z02,Z03,Z04,Z05,Z06,Z07,Z08,Z10,Z11 + & /1, 2, 1, 2, 1, 1, 2, 1, 1, 1/ +C + SION = SQRT(IONIC) +C +C *** Coefficients at 25 oC +C +C CALL MKBI(2.230, IONIC, SION, Z01, G01) +C CALL MKBI(-0.19, IONIC, SION, Z02, G02) +C CALL MKBI(-0.39, IONIC, SION, Z03, G03) + CALL MKBI(-0.25, IONIC, SION, Z04, G04) + CALL MKBI(-1.15, IONIC, SION, Z05, G05) + CALL MKBI(0.820, IONIC, SION, Z06, G06) + CALL MKBI(-.100, IONIC, SION, Z07, G07) + CALL MKBI(8.000, IONIC, SION, Z08, G08) + CALL MKBI(2.600, IONIC, SION, Z10, G10) + CALL MKBI(6.000, IONIC, SION, Z11, G11) +C +C *** Correct for T other than 298 K +C + TI = TEMP-273.0 + TC = TI-25.0 + IF (ABS(TC) .GT. 1.0) THEN + CF1 = 1.125-0.005*TI + CF2 = (0.125-0.005*TI)*(0.039*IONIC**0.92-0.41*SION/(1.+SION)) +C G01 = CF1*G01 - CF2*Z01 +C G02 = CF1*G02 - CF2*Z02 +C G03 = CF1*G03 - CF2*Z03 + G04 = CF1*G04 - CF2*Z04 + G05 = CF1*G05 - CF2*Z05 + G06 = CF1*G06 - CF2*Z06 + G07 = CF1*G07 - CF2*Z07 + G08 = CF1*G08 - CF2*Z08 + G10 = CF1*G10 - CF2*Z10 + G11 = CF1*G11 - CF2*Z11 + ENDIF +C +C ! original method of calculating G09 + G09 = G06 + G08 - G11 + +C ! slc.debug +C ! G09 = G05 + G08 - G10 +C G12 = G01 + G08 - G11 +C +C *** Return point ; End of subroutine +C + RETURN + END +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE KMFUL1 +C *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD +C FOR AN AMMONIUM-SULFATE AEROSOL SYSTEM. +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE KMFUL1 (IONIC,TEMP,G04,G07,G08,G09) + REAL Ionic, TEMP + REAL G06, G08, G11 + DATA Z01,Z02,Z03,Z04,Z05,Z06,Z07,Z08,Z10,Z11 + & /1, 2, 1, 2, 1, 1, 2, 1, 1, 1/ +C + SION = SQRT(IONIC) +C +C *** Coefficients at 25 oC +C +C CALL MKBI(2.230, IONIC, SION, Z01, G01) +C CALL MKBI(-0.19, IONIC, SION, Z02, G02) +C CALL MKBI(-0.39, IONIC, SION, Z03, G03) + CALL MKBI(-0.25, IONIC, SION, Z04, G04) +C CALL MKBI(-1.15, IONIC, SION, Z05, G05) + CALL MKBI(0.820, IONIC, SION, Z06, G06) + CALL MKBI(-.100, IONIC, SION, Z07, G07) + CALL MKBI(8.000, IONIC, SION, Z08, G08) +C CALL MKBI(2.600, IONIC, SION, Z10, G10) + CALL MKBI(6.000, IONIC, SION, Z11, G11) +C +C *** Correct for T other than 298 K +C + TI = TEMP-273.0 + TC = TI-25.0 + IF (ABS(TC) .GT. 1.0) THEN + CF1 = 1.125-0.005*TI + CF2 = (0.125-0.005*TI)*(0.039*IONIC**0.92-0.41*SION/(1.+SION)) +C G01 = CF1*G01 - CF2*Z01 +C G02 = CF1*G02 - CF2*Z02 +C G03 = CF1*G03 - CF2*Z03 + G04 = CF1*G04 - CF2*Z04 +C G05 = CF1*G05 - CF2*Z05 + G06 = CF1*G06 - CF2*Z06 + G07 = CF1*G07 - CF2*Z07 + G08 = CF1*G08 - CF2*Z08 +C G10 = CF1*G10 - CF2*Z10 + G11 = CF1*G11 - CF2*Z11 + ENDIF +C +C ! Correction - G09 is G0(3,3), which is not calculated in CALCACT1 +C ! Use G09 from CALCACT3 to represent G09 (slc.2.2012) + G09 = G06 + G08 - G11 + +C G09 = G05 + G08 - G10 ! CALCULATED IN CALCACT1 +C G12 = G01 + G08 - G11 +C +C *** Return point ; End of subroutine +C + RETURN + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE MKBI +C *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD. +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE MKBI(Q,IONIC,SION,ZIP,BI) +C + REAL IONIC +C + B=.75-.065*Q + C= 1.0 + IF (IONIC.LT.6.0) C=1.+.055*Q*EXP(-.023*IONIC*IONIC*IONIC) + XX=-0.5107*SION/(1.+C*SION) + BI=(1.+B*(1.+.1*IONIC)**Q-B) + BI=ZIP*ALOG10(BI) + ZIP*XX +C + RETURN + END +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE KMTAB +C *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD. +C THE COMPUTATIONS HAVE BEEN PERFORMED AND THE RESULTS ARE STORED IN +C LOOKUP TABLES. THE IONIC ACTIVITY 'IONIC' IS INPUT, AND THE ARRAY +C 'BINARR' IS RETURNED WITH THE BINARY COEFFICIENTS. +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE KMTAB (IN,TEMP,G01,G02,G03,G04,G05,G06,G07,G08,G09,G10, + & G11,G12,G15,G16,G17,G18,G19,G20,G21,G22,G23) + REAL IN, Temp, binarray (23) +C +C *** Find temperature range +C + IND = NINT((TEMP-198.0)/25.0) + 1 + IND = MIN(MAX(IND,1),6) +C +C *** Call appropriate routine +C + IF (IND.EQ.1) THEN + CALL KM198 (IN,binarray) + ELSEIF (IND.EQ.2) THEN + CALL KM223 (IN,binarray) + ELSEIF (IND.EQ.3) THEN + CALL KM248 (IN,binarray) + ELSEIF (IND.EQ.4) THEN + CALL KM273 (IN,binarray) + ELSEIF (IND.EQ.5) THEN + CALL KM298 (IN,binarray) + ELSE + CALL KM323 (IN,binarray) + ENDIF +C + G01 = binarray(01) + G02 = binarray(02) + G03 = binarray(03) + G04 = binarray(04) + G05 = binarray(05) + G06 = binarray(06) + G07 = binarray(07) + G08 = binarray(08) + G09 = binarray(09) + G10 = binarray(10) + G11 = binarray(11) + G12 = binarray(12) + G13 = binarray(13) + G14 = binarray(14) + G15 = binarray(15) + G16 = binarray(16) + G17 = binarray(17) + G18 = binarray(18) + G19 = binarray(19) + G20 = binarray(20) + G21 = binarray(21) + G22 = binarray(22) + G23 = binarray(23) +C +C *** Return point; End of subroutine +C + RETURN + END + + +C INTEGER FUNCTION IBACPOS(IN) +CC +CC Compute the index in the binary activity coefficient array +CC based on the input ionic strength. +CC +CC Chris Nolte, 6/16/05 +CC +C implicit none +C real IN +C IF (IN .LE. 0.300000E+02) THEN +C ibacpos = MIN(NINT( 0.200000E+02*IN) + 1, 600) +C ELSE +C ibacpos = 600+NINT( 0.200000E+01*IN- 0.600000E+02) +C ENDIF +C ibacpos = min(ibacpos, 741) +C return +C end + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE KM198 +C *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD. +C THE COMPUTATIONS HAVE BEEN PERFORMED AND THE RESULTS ARE STORED IN +C LOOKUP TABLES. THE IONIC ACTIVITY 'IN' IS INPUT, AND THE ARRAY +C 'BINARR' IS RETURNED WITH THE BINARY COEFFICIENTS. +C +C TEMPERATURE IS 198K +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE KM198 (IONIC, BINARR) +C +C *** Common block definition +C + COMMON /KMC198/ + &BNC01M( 561),BNC02M( 561),BNC03M( 561),BNC04M( 561), + &BNC05M( 561),BNC06M( 561),BNC07M( 561),BNC08M( 561), + &BNC09M( 561),BNC10M( 561),BNC11M( 561),BNC12M( 561), + &BNC13M( 561),BNC14M( 561),BNC15M( 561),BNC16M( 561), + &BNC17M( 561),BNC18M( 561),BNC19M( 561),BNC20M( 561), + &BNC21M( 561),BNC22M( 561),BNC23M( 561) + REAL Binarr (23), Ionic +C +C *** Find position in arrays for bincoef +C + IF (Ionic.LE. 0.200000E+02) THEN + ipos = MIN(NINT( 0.200000E+02*Ionic) + 1, 400) + ELSE + ipos = 400+NINT( 0.200000E+01*Ionic- 0.400000E+02) + ENDIF + ipos = min(ipos, 561) +C +C *** Assign values to return array +C + Binarr(01) = BNC01M(ipos) + Binarr(02) = BNC02M(ipos) + Binarr(03) = BNC03M(ipos) + Binarr(04) = BNC04M(ipos) + Binarr(05) = BNC05M(ipos) + Binarr(06) = BNC06M(ipos) + Binarr(07) = BNC07M(ipos) + Binarr(08) = BNC08M(ipos) + Binarr(09) = BNC09M(ipos) + Binarr(10) = BNC10M(ipos) + Binarr(11) = BNC11M(ipos) + Binarr(12) = BNC12M(ipos) + Binarr(13) = BNC13M(ipos) + Binarr(14) = BNC14M(ipos) + Binarr(15) = BNC15M(ipos) + Binarr(16) = BNC16M(ipos) + Binarr(17) = BNC17M(ipos) + Binarr(18) = BNC18M(ipos) + Binarr(19) = BNC19M(ipos) + Binarr(20) = BNC20M(ipos) + Binarr(21) = BNC21M(ipos) + Binarr(22) = BNC22M(ipos) + Binarr(23) = BNC23M(ipos) +C +C *** Return point ; End of subroutine +C + RETURN + END + + + BLOCK DATA KMCF198 +C +C *** Common block definition +C + COMMON /KMC198/ + &BNC01M( 561),BNC02M( 561),BNC03M( 561),BNC04M( 561), + &BNC05M( 561),BNC06M( 561),BNC07M( 561),BNC08M( 561), + &BNC09M( 561),BNC10M( 561),BNC11M( 561),BNC12M( 561), + &BNC13M( 561),BNC14M( 561),BNC15M( 561),BNC16M( 561), + &BNC17M( 561),BNC18M( 561),BNC19M( 561),BNC20M( 561), + &BNC21M( 561),BNC22M( 561),BNC23M( 561) + +C +C *** NaCl +C + DATA BNC01M/ + &-0.050,-0.103,-0.127,-0.142,-0.154,-0.162,-0.169,-0.174,-0.178, + &-0.181,-0.184,-0.186,-0.188,-0.189,-0.190,-0.191,-0.191,-0.192, + &-0.192,-0.191,-0.191,-0.191,-0.190,-0.189,-0.188,-0.188,-0.187, + &-0.185,-0.184,-0.183,-0.182,-0.181,-0.179,-0.178,-0.176,-0.175, + &-0.173,-0.172,-0.170,-0.169,-0.167,-0.166,-0.164,-0.162,-0.161, + &-0.159,-0.157,-0.156,-0.154,-0.152,-0.151,-0.149,-0.147,-0.146, + &-0.144,-0.142,-0.140,-0.139,-0.137,-0.135,-0.134,-0.132,-0.130, + &-0.128,-0.127,-0.125,-0.123,-0.121,-0.120,-0.118,-0.116,-0.114, + &-0.112,-0.111,-0.109,-0.107,-0.105,-0.103,-0.101,-0.099,-0.098, + &-0.096,-0.094,-0.092,-0.090,-0.088,-0.086,-0.084,-0.082,-0.080, + &-0.078,-0.075,-0.073,-0.071,-0.069,-0.067,-0.065,-0.063,-0.060, + &-0.058,-0.056,-0.054,-0.051,-0.049,-0.047,-0.045,-0.042,-0.040, + &-0.038,-0.035,-0.033,-0.031,-0.028,-0.026,-0.024,-0.021,-0.019, + &-0.016,-0.014,-0.012,-0.009,-0.007,-0.004,-0.002, 0.000, 0.003, + & 0.005, 0.008, 0.010, 0.012, 0.015, 0.017, 0.020, 0.022, 0.024, + & 0.027, 0.029, 0.032, 0.034, 0.036, 0.039, 0.041, 0.044, 0.046, + & 0.048, 0.051, 0.053, 0.055, 0.058, 0.060, 0.063, 0.065, 0.067, + & 0.070, 0.072, 0.074, 0.077, 0.079, 0.081, 0.084, 0.086, 0.088, + & 0.091, 0.093, 0.095, 0.098, 0.100, 0.102, 0.105, 0.107, 0.109, + & 0.112, 0.114, 0.116, 0.118, 0.121, 0.123, 0.125, 0.127, 0.130, + & 0.132, 0.134, 0.137, 0.139, 0.141, 0.143, 0.146, 0.148, 0.150, + & 0.152, 0.154, 0.157, 0.159, 0.161, 0.163, 0.166, 0.168, 0.170, + & 0.172, 0.174, 0.176, 0.179, 0.181, 0.183, 0.185, 0.187, 0.190, + & 0.192, 0.194, 0.196, 0.198, 0.200, 0.202, 0.205, 0.207, 0.209, + & 0.211, 0.213, 0.215, 0.217, 0.219, 0.222, 0.224, 0.226, 0.228, + & 0.230, 0.232, 0.234, 0.236, 0.238, 0.240, 0.242, 0.244, 0.246, + & 0.249, 0.251, 0.253, 0.255, 0.257, 0.259, 0.261, 0.263, 0.265, + & 0.267, 0.269, 0.271, 0.273, 0.275, 0.277, 0.279, 0.281, 0.283, + & 0.285, 0.287, 0.289, 0.291, 0.293, 0.295, 0.297, 0.299, 0.301, + & 0.303, 0.304, 0.306, 0.308, 0.310, 0.312, 0.314, 0.316, 0.318, + & 0.320, 0.322, 0.324, 0.326, 0.328, 0.329, 0.331, 0.333, 0.335, + & 0.337, 0.339, 0.341, 0.343, 0.344, 0.346, 0.348, 0.350, 0.352, + & 0.354, 0.356, 0.357, 0.359, 0.361, 0.363, 0.365, 0.367, 0.368, + & 0.370, 0.372, 0.374, 0.376, 0.377, 0.379, 0.381, 0.383, 0.385, + & 0.386, 0.388, 0.390, 0.392, 0.393, 0.395, 0.397, 0.399, 0.401, + & 0.402, 0.404, 0.406, 0.408, 0.409, 0.411, 0.413, 0.414, 0.416, + & 0.418, 0.420, 0.421, 0.423, 0.425, 0.426, 0.428, 0.430, 0.432, + & 0.433, 0.435, 0.437, 0.438, 0.440, 0.442, 0.443, 0.445, 0.447, + & 0.448, 0.450, 0.452, 0.453, 0.455, 0.457, 0.458, 0.460, 0.461, + & 0.463, 0.465, 0.466, 0.468, 0.470, 0.471, 0.473, 0.474, 0.476, + & 0.478, 0.479, 0.481, 0.482, 0.484, 0.486, 0.487, 0.489, 0.490, + & 0.492, 0.493, 0.495, 0.497, 0.498, 0.500, 0.501, 0.503, 0.504, + & 0.506, 0.508, 0.509, 0.511, 0.512, 0.514, 0.515, 0.517, 0.518, + & 0.520, 0.521, 0.523, 0.524, 0.526, 0.527, 0.529, 0.530, 0.532, + & 0.533, 0.535, 0.536, 0.538, 0.554, 0.568, 0.582, 0.596, 0.610, + & 0.623, 0.636, 0.649, 0.661, 0.674, 0.686, 0.698, 0.709, 0.721, + & 0.732, 0.743, 0.754, 0.765, 0.775, 0.786, 0.796, 0.806, 0.815, + & 0.825, 0.834, 0.844, 0.853, 0.862, 0.870, 0.879, 0.887, 0.896, + & 0.904, 0.912, 0.920, 0.928, 0.935, 0.943, 0.950, 0.957, 0.964, + & 0.971, 0.978, 0.985, 0.992, 0.998, 1.005, 1.011, 1.017, 1.023, + & 1.029, 1.035, 1.041, 1.047, 1.052, 1.058, 1.063, 1.068, 1.074, + & 1.079, 1.084, 1.089, 1.094, 1.099, 1.103, 1.108, 1.112, 1.117, + & 1.121, 1.126, 1.130, 1.134, 1.138, 1.142, 1.146, 1.150, 1.154, + & 1.158, 1.161, 1.165, 1.169, 1.172, 1.175, 1.179, 1.182, 1.185, + & 1.189, 1.192, 1.195, 1.198, 1.201, 1.204, 1.206, 1.209, 1.212, + & 1.215, 1.217, 1.220, 1.222, 1.225, 1.227, 1.230, 1.232, 1.234, + & 1.236, 1.239, 1.241, 1.243, 1.245, 1.247, 1.249, 1.251, 1.253, + & 1.254, 1.256, 1.258, 1.260, 1.261, 1.263, 1.264, 1.266, 1.267, + & 1.269, 1.270, 1.272, 1.273, 1.274, 1.276, 1.277, 1.278, 1.279, + & 1.280, 1.281, 1.283, 1.284, 1.285, 1.286, 1.286, 1.287, 1.288, + & 1.289, 1.290, 1.291, 1.291, 1.292, 1.293, 1.293, 1.294, 1.295, + & 1.295, 1.296, 1.296, 1.297, 1.297, 1.297, 1.298, 1.298, 1.298, + & 1.299, 1.299, 1.299 + & / +C +C *** Na2SO4 +C + DATA BNC02M/ + &-0.103,-0.225,-0.288,-0.332,-0.367,-0.397,-0.422,-0.445,-0.465, + &-0.484,-0.501,-0.516,-0.531,-0.545,-0.558,-0.570,-0.582,-0.593, + &-0.604,-0.614,-0.624,-0.633,-0.643,-0.651,-0.660,-0.668,-0.676, + &-0.684,-0.692,-0.699,-0.707,-0.714,-0.721,-0.727,-0.734,-0.741, + &-0.747,-0.753,-0.759,-0.765,-0.771,-0.777,-0.783,-0.788,-0.794, + &-0.799,-0.804,-0.810,-0.815,-0.820,-0.825,-0.830,-0.835,-0.840, + 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0.251, + & 0.254, 0.258, 0.261, 0.265, 0.268, 0.272, 0.275, 0.279, 0.282, + & 0.286, 0.289, 0.293, 0.296, 0.299, 0.303, 0.306, 0.309, 0.313, + & 0.316, 0.320, 0.323, 0.326, 0.330, 0.333, 0.336, 0.339, 0.343, + & 0.346, 0.349, 0.353, 0.356, 0.359, 0.362, 0.366, 0.369, 0.372, + & 0.375, 0.378, 0.382, 0.385, 0.388, 0.391, 0.394, 0.397, 0.401, + & 0.404, 0.407, 0.410, 0.413, 0.416, 0.419, 0.422, 0.425, 0.428, + & 0.431, 0.434, 0.438, 0.441, 0.444, 0.447, 0.450, 0.453, 0.456, + & 0.459, 0.462, 0.465, 0.467, 0.470, 0.473, 0.476, 0.479, 0.482, + & 0.485, 0.488, 0.491, 0.494, 0.497, 0.500, 0.502, 0.505, 0.508, + & 0.511, 0.514, 0.517, 0.520, 0.522, 0.525, 0.528, 0.531, 0.534, + & 0.536, 0.539, 0.542, 0.545, 0.547, 0.550, 0.553, 0.556, 0.558, + & 0.561, 0.564, 0.567, 0.569, 0.572, 0.575, 0.577, 0.580, 0.583, + & 0.585, 0.588, 0.591, 0.593, 0.596, 0.599, 0.601, 0.604, 0.607, + & 0.609, 0.612, 0.614, 0.617, 0.620, 0.622, 0.625, 0.627, 0.630, + & 0.633, 0.635, 0.638, 0.640, 0.643, 0.645, 0.648, 0.650, 0.653, + & 0.655, 0.658, 0.660, 0.663, 0.665, 0.668, 0.670, 0.673, 0.675, + & 0.678, 0.680, 0.683, 0.685, 0.687, 0.690, 0.692, 0.695, 0.697, + & 0.700, 0.702, 0.704, 0.707, 0.709, 0.711, 0.714, 0.716, 0.719, + & 0.721, 0.723, 0.726, 0.728, 0.730, 0.733, 0.735, 0.737, 0.740, + & 0.742, 0.744, 0.747, 0.749, 0.751, 0.754, 0.756, 0.758, 0.760, + & 0.763, 0.765, 0.767, 0.769, 0.772, 0.774, 0.776, 0.778, 0.781, + & 0.783, 0.785, 0.787, 0.790, 0.792, 0.794, 0.796, 0.798, 0.801, + & 0.803, 0.805, 0.807, 0.809, 0.811, 0.814, 0.816, 0.818, 0.820, + & 0.822, 0.824, 0.827, 0.829, 0.851, 0.872, 0.892, 0.912, 0.932, + & 0.951, 0.969, 0.988, 1.006, 1.024, 1.041, 1.058, 1.075, 1.091, + & 1.107, 1.123, 1.139, 1.154, 1.169, 1.184, 1.199, 1.213, 1.227, + & 1.241, 1.255, 1.268, 1.282, 1.295, 1.307, 1.320, 1.332, 1.345, + & 1.357, 1.368, 1.380, 1.392, 1.403, 1.414, 1.425, 1.436, 1.446, + & 1.457, 1.467, 1.478, 1.488, 1.497, 1.507, 1.517, 1.526, 1.536, + & 1.545, 1.554, 1.563, 1.572, 1.580, 1.589, 1.597, 1.606, 1.614, + & 1.622, 1.630, 1.638, 1.646, 1.653, 1.661, 1.668, 1.676, 1.683, + & 1.690, 1.697, 1.704, 1.711, 1.718, 1.724, 1.731, 1.737, 1.744, + & 1.750, 1.756, 1.762, 1.769, 1.775, 1.780, 1.786, 1.792, 1.798, + & 1.803, 1.809, 1.814, 1.820, 1.825, 1.830, 1.835, 1.840, 1.845, + & 1.850, 1.855, 1.860, 1.865, 1.870, 1.874, 1.879, 1.883, 1.888, + & 1.892, 1.896, 1.901, 1.905, 1.909, 1.913, 1.917, 1.921, 1.925, + & 1.929, 1.933, 1.936, 1.940, 1.944, 1.947, 1.951, 1.955, 1.958, + & 1.961, 1.965, 1.968, 1.971, 1.975, 1.978, 1.981, 1.984, 1.987, + & 1.990, 1.993, 1.996, 1.999, 2.001, 2.004, 2.007, 2.010, 2.012, + & 2.015, 2.017, 2.020, 2.022, 2.025, 2.027, 2.030, 2.032, 2.034, + & 2.037, 2.039, 2.041, 2.043, 2.045, 2.047, 2.049, 2.051, 2.053, + & 2.055, 2.057, 2.059 + & / +C +C *** (H,NO3) +C + DATA BNC10M/ + &-0.049,-0.102,-0.125,-0.140,-0.150,-0.158,-0.163,-0.168,-0.171, + &-0.174,-0.176,-0.178,-0.179,-0.179,-0.179,-0.179,-0.179,-0.179, + &-0.178,-0.177,-0.176,-0.175,-0.174,-0.172,-0.171,-0.169,-0.168, + &-0.166,-0.164,-0.162,-0.160,-0.158,-0.156,-0.154,-0.152,-0.150, + &-0.148,-0.146,-0.144,-0.141,-0.139,-0.137,-0.135,-0.132,-0.130, + &-0.128,-0.126,-0.123,-0.121,-0.119,-0.116,-0.114,-0.112,-0.109, + &-0.107,-0.105,-0.102,-0.100,-0.098,-0.095,-0.093,-0.091,-0.088, + &-0.086,-0.084,-0.081,-0.079,-0.077,-0.074,-0.072,-0.070,-0.067, + &-0.065,-0.062,-0.060,-0.057,-0.055,-0.052,-0.050,-0.048,-0.045, + &-0.042,-0.040,-0.037,-0.035,-0.032,-0.030,-0.027,-0.024,-0.022, + &-0.019,-0.016,-0.013,-0.011,-0.008,-0.005,-0.002, 0.001, 0.003, + & 0.006, 0.009, 0.012, 0.015, 0.018, 0.021, 0.024, 0.027, 0.030, + & 0.033, 0.036, 0.039, 0.042, 0.045, 0.048, 0.051, 0.054, 0.057, + & 0.060, 0.063, 0.066, 0.069, 0.072, 0.075, 0.078, 0.081, 0.084, + & 0.087, 0.091, 0.094, 0.097, 0.100, 0.103, 0.106, 0.109, 0.112, + & 0.115, 0.118, 0.121, 0.124, 0.127, 0.130, 0.133, 0.136, 0.139, + & 0.142, 0.146, 0.149, 0.152, 0.155, 0.158, 0.161, 0.164, 0.167, + & 0.170, 0.173, 0.176, 0.179, 0.182, 0.185, 0.188, 0.191, 0.193, + & 0.196, 0.199, 0.202, 0.205, 0.208, 0.211, 0.214, 0.217, 0.220, + & 0.223, 0.226, 0.229, 0.232, 0.235, 0.237, 0.240, 0.243, 0.246, + & 0.249, 0.252, 0.255, 0.258, 0.260, 0.263, 0.266, 0.269, 0.272, + & 0.275, 0.278, 0.280, 0.283, 0.286, 0.289, 0.292, 0.294, 0.297, + & 0.300, 0.303, 0.306, 0.308, 0.311, 0.314, 0.317, 0.319, 0.322, + & 0.325, 0.328, 0.330, 0.333, 0.336, 0.339, 0.341, 0.344, 0.347, + & 0.349, 0.352, 0.355, 0.358, 0.360, 0.363, 0.366, 0.368, 0.371, + & 0.374, 0.376, 0.379, 0.382, 0.384, 0.387, 0.389, 0.392, 0.395, + & 0.397, 0.400, 0.403, 0.405, 0.408, 0.410, 0.413, 0.415, 0.418, + & 0.421, 0.423, 0.426, 0.428, 0.431, 0.433, 0.436, 0.438, 0.441, + & 0.444, 0.446, 0.449, 0.451, 0.454, 0.456, 0.459, 0.461, 0.464, + & 0.466, 0.469, 0.471, 0.473, 0.476, 0.478, 0.481, 0.483, 0.486, + & 0.488, 0.491, 0.493, 0.495, 0.498, 0.500, 0.503, 0.505, 0.508, + & 0.510, 0.512, 0.515, 0.517, 0.519, 0.522, 0.524, 0.527, 0.529, + & 0.531, 0.534, 0.536, 0.538, 0.541, 0.543, 0.545, 0.548, 0.550, + & 0.552, 0.555, 0.557, 0.559, 0.562, 0.564, 0.566, 0.568, 0.571, + & 0.573, 0.575, 0.578, 0.580, 0.582, 0.584, 0.587, 0.589, 0.591, + & 0.593, 0.595, 0.598, 0.600, 0.602, 0.604, 0.607, 0.609, 0.611, + & 0.613, 0.615, 0.618, 0.620, 0.622, 0.624, 0.626, 0.628, 0.631, + & 0.633, 0.635, 0.637, 0.639, 0.641, 0.644, 0.646, 0.648, 0.650, + & 0.652, 0.654, 0.656, 0.658, 0.660, 0.663, 0.665, 0.667, 0.669, + & 0.671, 0.673, 0.675, 0.677, 0.679, 0.681, 0.683, 0.685, 0.688, + & 0.690, 0.692, 0.694, 0.696, 0.698, 0.700, 0.702, 0.704, 0.706, + & 0.708, 0.710, 0.712, 0.714, 0.716, 0.718, 0.720, 0.722, 0.724, + & 0.726, 0.728, 0.730, 0.732, 0.734, 0.736, 0.738, 0.740, 0.742, + & 0.743, 0.745, 0.747, 0.749, 0.751, 0.753, 0.755, 0.757, 0.759, + & 0.761, 0.763, 0.765, 0.767, 0.787, 0.805, 0.824, 0.841, 0.859, + & 0.876, 0.893, 0.909, 0.926, 0.942, 0.957, 0.973, 0.988, 1.003, + & 1.017, 1.032, 1.046, 1.060, 1.073, 1.087, 1.100, 1.113, 1.126, + & 1.138, 1.151, 1.163, 1.175, 1.187, 1.198, 1.210, 1.221, 1.232, + & 1.243, 1.253, 1.264, 1.274, 1.285, 1.295, 1.305, 1.314, 1.324, + & 1.333, 1.343, 1.352, 1.361, 1.370, 1.378, 1.387, 1.395, 1.404, + & 1.412, 1.420, 1.428, 1.436, 1.444, 1.451, 1.459, 1.466, 1.474, + & 1.481, 1.488, 1.495, 1.502, 1.509, 1.515, 1.522, 1.529, 1.535, + & 1.541, 1.548, 1.554, 1.560, 1.566, 1.572, 1.577, 1.583, 1.589, + & 1.594, 1.600, 1.605, 1.610, 1.616, 1.621, 1.626, 1.631, 1.636, + & 1.641, 1.645, 1.650, 1.655, 1.659, 1.664, 1.668, 1.673, 1.677, + & 1.681, 1.685, 1.690, 1.694, 1.698, 1.702, 1.705, 1.709, 1.713, + & 1.717, 1.720, 1.724, 1.728, 1.731, 1.734, 1.738, 1.741, 1.744, + & 1.748, 1.751, 1.754, 1.757, 1.760, 1.763, 1.766, 1.769, 1.772, + & 1.775, 1.777, 1.780, 1.783, 1.785, 1.788, 1.790, 1.793, 1.795, + & 1.798, 1.800, 1.802, 1.805, 1.807, 1.809, 1.811, 1.813, 1.815, + & 1.817, 1.819, 1.821, 1.823, 1.825, 1.827, 1.829, 1.831, 1.832, + & 1.834, 1.836, 1.838, 1.839, 1.841, 1.842, 1.844, 1.845, 1.847, + & 1.848, 1.849, 1.851 + & / +C +C *** (H,Cl) +C + DATA BNC11M/ + &-0.048,-0.094,-0.112,-0.122,-0.128,-0.131,-0.133,-0.133,-0.133, + &-0.131,-0.129,-0.126,-0.123,-0.119,-0.116,-0.111,-0.107,-0.102, + &-0.097,-0.092,-0.086,-0.080,-0.075,-0.069,-0.062,-0.056,-0.050, + &-0.043,-0.037,-0.030,-0.023,-0.016,-0.009,-0.002, 0.005, 0.012, + & 0.020, 0.027, 0.035, 0.042, 0.050, 0.057, 0.065, 0.072, 0.080, + & 0.088, 0.095, 0.103, 0.111, 0.119, 0.126, 0.134, 0.142, 0.150, + & 0.158, 0.166, 0.174, 0.182, 0.190, 0.198, 0.206, 0.214, 0.222, + & 0.230, 0.238, 0.246, 0.254, 0.262, 0.270, 0.278, 0.287, 0.295, + & 0.303, 0.311, 0.320, 0.328, 0.336, 0.345, 0.353, 0.362, 0.370, + & 0.379, 0.387, 0.396, 0.405, 0.413, 0.422, 0.431, 0.440, 0.449, + & 0.457, 0.466, 0.475, 0.484, 0.494, 0.503, 0.512, 0.521, 0.530, + & 0.540, 0.549, 0.558, 0.568, 0.577, 0.587, 0.596, 0.606, 0.615, + & 0.625, 0.634, 0.644, 0.653, 0.663, 0.673, 0.682, 0.692, 0.702, + & 0.711, 0.721, 0.731, 0.740, 0.750, 0.760, 0.769, 0.779, 0.789, + & 0.798, 0.808, 0.818, 0.827, 0.837, 0.847, 0.856, 0.866, 0.875, + & 0.885, 0.895, 0.904, 0.914, 0.923, 0.933, 0.942, 0.952, 0.961, + & 0.971, 0.980, 0.990, 0.999, 1.009, 1.018, 1.027, 1.037, 1.046, + & 1.055, 1.065, 1.074, 1.083, 1.093, 1.102, 1.111, 1.120, 1.130, + & 1.139, 1.148, 1.157, 1.166, 1.175, 1.184, 1.194, 1.203, 1.212, + & 1.221, 1.230, 1.239, 1.248, 1.257, 1.266, 1.275, 1.283, 1.292, + & 1.301, 1.310, 1.319, 1.328, 1.336, 1.345, 1.354, 1.363, 1.372, + & 1.380, 1.389, 1.398, 1.406, 1.415, 1.423, 1.432, 1.441, 1.449, + & 1.458, 1.466, 1.475, 1.483, 1.492, 1.500, 1.509, 1.517, 1.526, + & 1.534, 1.542, 1.551, 1.559, 1.567, 1.576, 1.584, 1.592, 1.600, + & 1.609, 1.617, 1.625, 1.633, 1.641, 1.649, 1.658, 1.666, 1.674, + & 1.682, 1.690, 1.698, 1.706, 1.714, 1.722, 1.730, 1.738, 1.746, + & 1.754, 1.762, 1.769, 1.777, 1.785, 1.793, 1.801, 1.809, 1.816, + & 1.824, 1.832, 1.840, 1.847, 1.855, 1.863, 1.870, 1.878, 1.886, + & 1.893, 1.901, 1.908, 1.916, 1.924, 1.931, 1.939, 1.946, 1.954, + & 1.961, 1.969, 1.976, 1.983, 1.991, 1.998, 2.006, 2.013, 2.020, + & 2.028, 2.035, 2.042, 2.049, 2.057, 2.064, 2.071, 2.078, 2.086, + & 2.093, 2.100, 2.107, 2.114, 2.122, 2.129, 2.136, 2.143, 2.150, + & 2.157, 2.164, 2.171, 2.178, 2.185, 2.192, 2.199, 2.206, 2.213, + & 2.220, 2.227, 2.234, 2.241, 2.247, 2.254, 2.261, 2.268, 2.275, + & 2.282, 2.288, 2.295, 2.302, 2.309, 2.315, 2.322, 2.329, 2.336, + & 2.342, 2.349, 2.356, 2.362, 2.369, 2.376, 2.382, 2.389, 2.395, + & 2.402, 2.408, 2.415, 2.421, 2.428, 2.434, 2.441, 2.447, 2.454, + & 2.460, 2.467, 2.473, 2.480, 2.486, 2.492, 2.499, 2.505, 2.512, + & 2.518, 2.524, 2.531, 2.537, 2.543, 2.549, 2.556, 2.562, 2.568, + & 2.574, 2.581, 2.587, 2.593, 2.599, 2.605, 2.612, 2.618, 2.624, + & 2.630, 2.636, 2.642, 2.648, 2.654, 2.660, 2.666, 2.672, 2.679, + & 2.685, 2.691, 2.697, 2.703, 2.709, 2.714, 2.720, 2.726, 2.732, + & 2.738, 2.744, 2.750, 2.756, 2.762, 2.768, 2.774, 2.779, 2.785, + & 2.791, 2.797, 2.803, 2.808, 2.814, 2.820, 2.826, 2.832, 2.837, + & 2.843, 2.849, 2.854, 2.860, 2.921, 2.976, 3.031, 3.084, 3.137, + & 3.189, 3.240, 3.290, 3.339, 3.387, 3.435, 3.482, 3.528, 3.574, + & 3.619, 3.663, 3.706, 3.749, 3.792, 3.833, 3.874, 3.915, 3.955, + & 3.994, 4.033, 4.072, 4.109, 4.147, 4.184, 4.220, 4.256, 4.291, + & 4.327, 4.361, 4.395, 4.429, 4.462, 4.495, 4.528, 4.560, 4.592, + & 4.623, 4.654, 4.685, 4.716, 4.746, 4.775, 4.805, 4.834, 4.862, + & 4.891, 4.919, 4.947, 4.974, 5.001, 5.028, 5.055, 5.081, 5.107, + & 5.133, 5.159, 5.184, 5.209, 5.234, 5.259, 5.283, 5.307, 5.331, + & 5.355, 5.378, 5.401, 5.424, 5.447, 5.469, 5.492, 5.514, 5.536, + & 5.557, 5.579, 5.600, 5.621, 5.642, 5.663, 5.684, 5.704, 5.724, + & 5.744, 5.764, 5.784, 5.803, 5.823, 5.842, 5.861, 5.880, 5.898, + & 5.917, 5.935, 5.953, 5.972, 5.989, 6.007, 6.025, 6.042, 6.060, + & 6.077, 6.094, 6.111, 6.128, 6.144, 6.161, 6.177, 6.194, 6.210, + & 6.226, 6.242, 6.257, 6.273, 6.289, 6.304, 6.319, 6.334, 6.350, + & 6.365, 6.379, 6.394, 6.409, 6.423, 6.438, 6.452, 6.466, 6.480, + & 6.494, 6.508, 6.522, 6.536, 6.549, 6.563, 6.576, 6.589, 6.602, + & 6.616, 6.629, 6.641, 6.654, 6.667, 6.680, 6.692, 6.705, 6.717, + & 6.729, 6.742, 6.754, 6.766, 6.778, 6.790, 6.801, 6.813, 6.825, + & 6.836, 6.848, 6.859 + & / +C +C *** NaHSO4 +C + DATA BNC12M/ + &-0.049,-0.101,-0.125,-0.140,-0.151,-0.159,-0.166,-0.171,-0.175, + &-0.178,-0.181,-0.183,-0.184,-0.185,-0.186,-0.186,-0.186,-0.186, + &-0.186,-0.185,-0.184,-0.183,-0.181,-0.180,-0.178,-0.176,-0.174, + &-0.172,-0.170,-0.167,-0.165,-0.162,-0.159,-0.156,-0.153,-0.150, + &-0.147,-0.144,-0.140,-0.137,-0.133,-0.130,-0.126,-0.122,-0.118, + &-0.114,-0.110,-0.106,-0.102,-0.098,-0.094,-0.090,-0.085,-0.081, + &-0.076,-0.072,-0.068,-0.063,-0.058,-0.054,-0.049,-0.044,-0.040, + &-0.035,-0.030,-0.025,-0.020,-0.015,-0.010,-0.005, 0.000, 0.005, + & 0.010, 0.015, 0.020, 0.026, 0.031, 0.036, 0.042, 0.047, 0.052, + & 0.058, 0.063, 0.069, 0.075, 0.080, 0.086, 0.092, 0.097, 0.103, + & 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1.529, 1.554, 1.579, + & 1.603, 1.627, 1.650, 1.673, 1.695, 1.717, 1.739, 1.760, 1.781, + & 1.802, 1.822, 1.842, 1.862, 1.881, 1.900, 1.918, 1.937, 1.955, + & 1.972, 1.990, 2.007, 2.024, 2.040, 2.056, 2.072, 2.088, 2.103, + & 2.119, 2.134, 2.148, 2.163, 2.177, 2.191, 2.205, 2.218, 2.231, + & 2.245, 2.257, 2.270, 2.283, 2.295, 2.307, 2.319, 2.330, 2.342, + & 2.353, 2.364, 2.375, 2.386, 2.397, 2.407, 2.417, 2.427, 2.437, + & 2.447, 2.456, 2.466, 2.475, 2.484, 2.493, 2.502, 2.511, 2.519, + & 2.528, 2.536, 2.544, 2.552, 2.560, 2.567, 2.575, 2.582, 2.590, + & 2.597, 2.604, 2.611, 2.618, 2.624, 2.631, 2.637, 2.644, 2.650, + & 2.656, 2.662, 2.668, 2.674, 2.680, 2.685, 2.691, 2.696, 2.701, + & 2.706, 2.712, 2.717, 2.721, 2.726, 2.731, 2.735, 2.740, 2.744, + & 2.749, 2.753, 2.757, 2.761, 2.765, 2.769, 2.773, 2.777, 2.780, + & 2.784, 2.787, 2.791, 2.794, 2.797, 2.801, 2.804, 2.807, 2.810, + & 2.812, 2.815, 2.818, 2.821, 2.823, 2.826, 2.828, 2.831, 2.833, + & 2.835, 2.837, 2.839, 2.841, 2.843, 2.845, 2.847, 2.849, 2.851, + & 2.852, 2.854, 2.856, 2.857, 2.859, 2.860, 2.861, 2.862, 2.864, + & 2.865, 2.866, 2.867 + & / +C +C *** MGCL2 +C + DATA BNC23M/ + &-0.098,-0.202,-0.247,-0.275,-0.294,-0.308,-0.319,-0.327,-0.333, + &-0.337,-0.340,-0.342,-0.343,-0.343,-0.343,-0.341,-0.340,-0.338, + &-0.336,-0.333,-0.330,-0.326,-0.323,-0.319,-0.315,-0.311,-0.306, + &-0.302,-0.297,-0.293,-0.288,-0.283,-0.278,-0.273,-0.267,-0.262, + &-0.257,-0.251,-0.246,-0.241,-0.235,-0.230,-0.224,-0.218,-0.213, + &-0.207,-0.202,-0.196,-0.190,-0.185,-0.179,-0.174,-0.168,-0.162, + &-0.157,-0.151,-0.145,-0.140,-0.134,-0.128,-0.123,-0.117,-0.111, + &-0.106,-0.100,-0.094,-0.089,-0.083,-0.077,-0.071,-0.066,-0.060, + &-0.054,-0.048,-0.042,-0.037,-0.031,-0.025,-0.019,-0.013,-0.007, + &-0.001, 0.006, 0.012, 0.018, 0.024, 0.030, 0.037, 0.043, 0.049, + & 0.056, 0.062, 0.069, 0.075, 0.082, 0.089, 0.095, 0.102, 0.109, + & 0.116, 0.122, 0.129, 0.136, 0.143, 0.150, 0.157, 0.164, 0.171, + & 0.178, 0.185, 0.192, 0.199, 0.207, 0.214, 0.221, 0.228, 0.235, + & 0.242, 0.250, 0.257, 0.264, 0.271, 0.278, 0.286, 0.293, 0.300, + & 0.307, 0.315, 0.322, 0.329, 0.336, 0.344, 0.351, 0.358, 0.365, + & 0.372, 0.380, 0.387, 0.394, 0.401, 0.408, 0.416, 0.423, 0.430, + & 0.437, 0.444, 0.451, 0.458, 0.466, 0.473, 0.480, 0.487, 0.494, + & 0.501, 0.508, 0.515, 0.522, 0.529, 0.536, 0.543, 0.550, 0.557, + & 0.564, 0.571, 0.578, 0.585, 0.592, 0.599, 0.606, 0.613, 0.620, + & 0.626, 0.633, 0.640, 0.647, 0.654, 0.661, 0.667, 0.674, 0.681, + & 0.688, 0.695, 0.701, 0.708, 0.715, 0.722, 0.728, 0.735, 0.742, + & 0.748, 0.755, 0.762, 0.768, 0.775, 0.782, 0.788, 0.795, 0.801, + & 0.808, 0.815, 0.821, 0.828, 0.834, 0.841, 0.847, 0.854, 0.860, + & 0.867, 0.873, 0.879, 0.886, 0.892, 0.899, 0.905, 0.912, 0.918, + & 0.924, 0.931, 0.937, 0.943, 0.950, 0.956, 0.962, 0.968, 0.975, + & 0.981, 0.987, 0.993, 1.000, 1.006, 1.012, 1.018, 1.024, 1.031, + & 1.037, 1.043, 1.049, 1.055, 1.061, 1.067, 1.073, 1.080, 1.086, + & 1.092, 1.098, 1.104, 1.110, 1.116, 1.122, 1.128, 1.134, 1.140, + & 1.146, 1.151, 1.157, 1.163, 1.169, 1.175, 1.181, 1.187, 1.193, + & 1.199, 1.204, 1.210, 1.216, 1.222, 1.228, 1.233, 1.239, 1.245, + & 1.251, 1.256, 1.262, 1.268, 1.273, 1.279, 1.285, 1.291, 1.296, + & 1.302, 1.307, 1.313, 1.319, 1.324, 1.330, 1.335, 1.341, 1.347, + & 1.352, 1.358, 1.363, 1.369, 1.374, 1.380, 1.385, 1.391, 1.396, + & 1.402, 1.407, 1.412, 1.418, 1.423, 1.429, 1.434, 1.439, 1.445, + & 1.450, 1.455, 1.461, 1.466, 1.471, 1.477, 1.482, 1.487, 1.493, + & 1.498, 1.503, 1.508, 1.514, 1.519, 1.524, 1.529, 1.534, 1.540, + & 1.545, 1.550, 1.555, 1.560, 1.565, 1.570, 1.576, 1.581, 1.586, + & 1.591, 1.596, 1.601, 1.606, 1.611, 1.616, 1.621, 1.626, 1.631, + & 1.636, 1.641, 1.646, 1.651, 1.656, 1.661, 1.666, 1.671, 1.676, + & 1.681, 1.686, 1.691, 1.695, 1.700, 1.705, 1.710, 1.715, 1.720, + & 1.725, 1.729, 1.734, 1.739, 1.744, 1.749, 1.753, 1.758, 1.763, + & 1.768, 1.772, 1.777, 1.782, 1.786, 1.791, 1.796, 1.801, 1.805, + & 1.810, 1.815, 1.819, 1.824, 1.829, 1.833, 1.838, 1.842, 1.847, + & 1.852, 1.856, 1.861, 1.865, 1.870, 1.874, 1.879, 1.883, 1.888, + & 1.892, 1.897, 1.902, 1.906, 1.954, 1.998, 2.040, 2.082, 2.124, + & 2.164, 2.204, 2.243, 2.282, 2.319, 2.356, 2.393, 2.429, 2.464, + & 2.499, 2.533, 2.567, 2.600, 2.632, 2.664, 2.695, 2.726, 2.757, + & 2.787, 2.816, 2.845, 2.874, 2.902, 2.930, 2.957, 2.984, 3.010, + & 3.036, 3.062, 3.087, 3.112, 3.137, 3.161, 3.185, 3.208, 3.232, + & 3.254, 3.277, 3.299, 3.321, 3.342, 3.364, 3.385, 3.405, 3.426, + & 3.446, 3.466, 3.485, 3.504, 3.523, 3.542, 3.561, 3.579, 3.597, + & 3.615, 3.632, 3.649, 3.666, 3.683, 3.700, 3.716, 3.732, 3.748, + & 3.764, 3.779, 3.795, 3.810, 3.825, 3.839, 3.854, 3.868, 3.882, + & 3.896, 3.910, 3.924, 3.937, 3.950, 3.964, 3.976, 3.989, 4.002, + & 4.014, 4.026, 4.039, 4.050, 4.062, 4.074, 4.085, 4.097, 4.108, + & 4.119, 4.130, 4.141, 4.151, 4.162, 4.172, 4.182, 4.192, 4.202, + & 4.212, 4.222, 4.231, 4.241, 4.250, 4.259, 4.268, 4.277, 4.286, + & 4.295, 4.304, 4.312, 4.321, 4.329, 4.337, 4.345, 4.353, 4.361, + & 4.369, 4.376, 4.384, 4.391, 4.399, 4.406, 4.413, 4.420, 4.427, + & 4.434, 4.441, 4.447, 4.454, 4.460, 4.467, 4.473, 4.479, 4.485, + & 4.491, 4.497, 4.503, 4.509, 4.515, 4.520, 4.526, 4.531, 4.537, + & 4.542, 4.547, 4.552, 4.557, 4.562, 4.567, 4.572, 4.577, 4.582, + & 4.586, 4.591, 4.595 + & / + END + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE KM223 +C *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD. +C THE COMPUTATIONS HAVE BEEN PERFORMED AND THE RESULTS ARE STORED IN +C LOOKUP TABLES. THE IONIC ACTIVITY 'IN' IS INPUT, AND THE ARRAY +C 'BINARR' IS RETURNED WITH THE BINARY COEFFICIENTS. +C +C TEMPERATURE IS 223K +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE KM223 (IONIC, BINARR) +C +C *** Common block definition +C + COMMON /KMC223/ + &BNC01M( 561),BNC02M( 561),BNC03M( 561),BNC04M( 561), + &BNC05M( 561),BNC06M( 561),BNC07M( 561),BNC08M( 561), + &BNC09M( 561),BNC10M( 561),BNC11M( 561),BNC12M( 561), + &BNC13M( 561),BNC14M( 561),BNC15M( 561),BNC16M( 561), + &BNC17M( 561),BNC18M( 561),BNC19M( 561),BNC20M( 561), + &BNC21M( 561),BNC22M( 561),BNC23M( 561) + REAL Binarr (23), Ionic +C +C *** Find position in arrays for bincoef +C + IF (Ionic.LE. 0.200000E+02) THEN + ipos = MIN(NINT( 0.200000E+02*Ionic) + 1, 400) + ELSE + ipos = 400+NINT( 0.200000E+01*Ionic- 0.400000E+02) + ENDIF + ipos = min(ipos, 561) +C +C *** Assign values to return array +C + Binarr(01) = BNC01M(ipos) + Binarr(02) = BNC02M(ipos) + Binarr(03) = BNC03M(ipos) + Binarr(04) = BNC04M(ipos) + Binarr(05) = BNC05M(ipos) + Binarr(06) = BNC06M(ipos) + Binarr(07) = BNC07M(ipos) + Binarr(08) = BNC08M(ipos) + Binarr(09) = BNC09M(ipos) + Binarr(10) = BNC10M(ipos) + Binarr(11) = BNC11M(ipos) + Binarr(12) = BNC12M(ipos) + Binarr(13) = BNC13M(ipos) + Binarr(14) = BNC14M(ipos) + Binarr(15) = BNC15M(ipos) + Binarr(16) = BNC16M(ipos) + Binarr(17) = BNC17M(ipos) + Binarr(18) = BNC18M(ipos) + Binarr(19) = BNC19M(ipos) + Binarr(20) = BNC20M(ipos) + Binarr(21) = BNC21M(ipos) + Binarr(22) = BNC22M(ipos) + Binarr(23) = BNC23M(ipos) +C +C *** Return point ; End of subroutine +C + RETURN + END + + + BLOCK DATA KMCF223 +C +C *** Common block definition +C + COMMON /KMC223/ + &BNC01M( 561),BNC02M( 561),BNC03M( 561),BNC04M( 561), + &BNC05M( 561),BNC06M( 561),BNC07M( 561),BNC08M( 561), + &BNC09M( 561),BNC10M( 561),BNC11M( 561),BNC12M( 561), + &BNC13M( 561),BNC14M( 561),BNC15M( 561),BNC16M( 561), + &BNC17M( 561),BNC18M( 561),BNC19M( 561),BNC20M( 561), + &BNC21M( 561),BNC22M( 561),BNC23M( 561) + +C +C *** NaCl +C + DATA BNC01M/ + &-0.049,-0.101,-0.124,-0.140,-0.151,-0.159,-0.166,-0.171,-0.175, + &-0.178,-0.181,-0.183,-0.185,-0.187,-0.188,-0.188,-0.189,-0.189, + &-0.189,-0.189,-0.189,-0.189,-0.188,-0.187,-0.187,-0.186,-0.185, + &-0.184,-0.183,-0.182,-0.181,-0.180,-0.178,-0.177,-0.176,-0.174, + &-0.173,-0.172,-0.170,-0.169,-0.167,-0.166,-0.164,-0.163,-0.161, + &-0.159,-0.158,-0.156,-0.155,-0.153,-0.151,-0.150,-0.148,-0.147, + &-0.145,-0.143,-0.142,-0.140,-0.138,-0.137,-0.135,-0.134,-0.132, + &-0.130,-0.128,-0.127,-0.125,-0.123,-0.122,-0.120,-0.118,-0.117, + &-0.115,-0.113,-0.111,-0.110,-0.108,-0.106,-0.104,-0.102,-0.101, + &-0.099,-0.097,-0.095,-0.093,-0.091,-0.089,-0.087,-0.085,-0.083, + &-0.081,-0.079,-0.077,-0.075,-0.073,-0.071,-0.069,-0.067,-0.065, + &-0.063,-0.061,-0.058,-0.056,-0.054,-0.052,-0.050,-0.048,-0.045, + &-0.043,-0.041,-0.039,-0.036,-0.034,-0.032,-0.030,-0.027,-0.025, + &-0.023,-0.020,-0.018,-0.016,-0.014,-0.011,-0.009,-0.007,-0.004, + &-0.002, 0.000, 0.003, 0.005, 0.007, 0.010, 0.012, 0.014, 0.016, + & 0.019, 0.021, 0.023, 0.026, 0.028, 0.030, 0.033, 0.035, 0.037, + & 0.039, 0.042, 0.044, 0.046, 0.049, 0.051, 0.053, 0.055, 0.058, + & 0.060, 0.062, 0.064, 0.067, 0.069, 0.071, 0.073, 0.076, 0.078, + & 0.080, 0.082, 0.085, 0.087, 0.089, 0.091, 0.094, 0.096, 0.098, + & 0.100, 0.102, 0.105, 0.107, 0.109, 0.111, 0.113, 0.116, 0.118, + & 0.120, 0.122, 0.124, 0.126, 0.129, 0.131, 0.133, 0.135, 0.137, + & 0.139, 0.142, 0.144, 0.146, 0.148, 0.150, 0.152, 0.154, 0.157, + & 0.159, 0.161, 0.163, 0.165, 0.167, 0.169, 0.171, 0.173, 0.175, + & 0.178, 0.180, 0.182, 0.184, 0.186, 0.188, 0.190, 0.192, 0.194, + & 0.196, 0.198, 0.200, 0.202, 0.204, 0.206, 0.208, 0.211, 0.213, + & 0.215, 0.217, 0.219, 0.221, 0.223, 0.225, 0.227, 0.229, 0.231, + & 0.233, 0.235, 0.237, 0.239, 0.241, 0.243, 0.245, 0.246, 0.248, + & 0.250, 0.252, 0.254, 0.256, 0.258, 0.260, 0.262, 0.264, 0.266, + & 0.268, 0.270, 0.272, 0.274, 0.276, 0.277, 0.279, 0.281, 0.283, + & 0.285, 0.287, 0.289, 0.291, 0.293, 0.295, 0.296, 0.298, 0.300, + & 0.302, 0.304, 0.306, 0.308, 0.309, 0.311, 0.313, 0.315, 0.317, + & 0.319, 0.320, 0.322, 0.324, 0.326, 0.328, 0.330, 0.331, 0.333, + & 0.335, 0.337, 0.339, 0.340, 0.342, 0.344, 0.346, 0.348, 0.349, + & 0.351, 0.353, 0.355, 0.356, 0.358, 0.360, 0.362, 0.363, 0.365, + & 0.367, 0.369, 0.370, 0.372, 0.374, 0.376, 0.377, 0.379, 0.381, + & 0.383, 0.384, 0.386, 0.388, 0.389, 0.391, 0.393, 0.394, 0.396, + & 0.398, 0.400, 0.401, 0.403, 0.405, 0.406, 0.408, 0.410, 0.411, + & 0.413, 0.415, 0.416, 0.418, 0.420, 0.421, 0.423, 0.424, 0.426, + & 0.428, 0.429, 0.431, 0.433, 0.434, 0.436, 0.437, 0.439, 0.441, + & 0.442, 0.444, 0.446, 0.447, 0.449, 0.450, 0.452, 0.453, 0.455, + & 0.457, 0.458, 0.460, 0.461, 0.463, 0.464, 0.466, 0.468, 0.469, + & 0.471, 0.472, 0.474, 0.475, 0.477, 0.478, 0.480, 0.482, 0.483, + & 0.485, 0.486, 0.488, 0.489, 0.491, 0.492, 0.494, 0.495, 0.497, + & 0.498, 0.500, 0.501, 0.503, 0.504, 0.506, 0.507, 0.509, 0.510, + & 0.512, 0.513, 0.515, 0.516, 0.532, 0.546, 0.560, 0.574, 0.588, + & 0.601, 0.614, 0.627, 0.639, 0.652, 0.664, 0.676, 0.688, 0.700, + & 0.711, 0.722, 0.733, 0.744, 0.755, 0.765, 0.776, 0.786, 0.796, + & 0.806, 0.816, 0.825, 0.835, 0.844, 0.853, 0.862, 0.871, 0.880, + & 0.888, 0.897, 0.905, 0.913, 0.921, 0.929, 0.937, 0.945, 0.952, + & 0.960, 0.967, 0.975, 0.982, 0.989, 0.996, 1.003, 1.009, 1.016, + & 1.023, 1.029, 1.036, 1.042, 1.048, 1.054, 1.060, 1.066, 1.072, + & 1.078, 1.084, 1.089, 1.095, 1.100, 1.106, 1.111, 1.116, 1.121, + & 1.126, 1.131, 1.136, 1.141, 1.146, 1.151, 1.156, 1.160, 1.165, + & 1.169, 1.174, 1.178, 1.182, 1.187, 1.191, 1.195, 1.199, 1.203, + & 1.207, 1.211, 1.215, 1.219, 1.223, 1.226, 1.230, 1.234, 1.237, + & 1.241, 1.244, 1.247, 1.251, 1.254, 1.257, 1.261, 1.264, 1.267, + & 1.270, 1.273, 1.276, 1.279, 1.282, 1.285, 1.288, 1.291, 1.293, + & 1.296, 1.299, 1.301, 1.304, 1.306, 1.309, 1.311, 1.314, 1.316, + & 1.319, 1.321, 1.323, 1.326, 1.328, 1.330, 1.332, 1.334, 1.336, + & 1.339, 1.341, 1.343, 1.345, 1.347, 1.348, 1.350, 1.352, 1.354, + & 1.356, 1.358, 1.359, 1.361, 1.363, 1.364, 1.366, 1.368, 1.369, + & 1.371, 1.372, 1.374, 1.375, 1.377, 1.378, 1.379, 1.381, 1.382, + & 1.383, 1.385, 1.386 + & / +C +C *** Na2SO4 +C + DATA BNC02M/ + &-0.100,-0.220,-0.280,-0.323,-0.357,-0.385,-0.409,-0.431,-0.450, + &-0.468,-0.484,-0.499,-0.513,-0.526,-0.538,-0.549,-0.560,-0.571, + &-0.581,-0.590,-0.600,-0.608,-0.617,-0.625,-0.633,-0.641,-0.648, + &-0.655,-0.662,-0.669,-0.676,-0.682,-0.689,-0.695,-0.701,-0.707, + &-0.713,-0.718,-0.724,-0.729,-0.735,-0.740,-0.745,-0.750,-0.755, + &-0.760,-0.765,-0.769,-0.774,-0.779,-0.783,-0.788,-0.792,-0.796, + 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0.149, + & 0.152, 0.154, 0.157, 0.160, 0.163, 0.166, 0.169, 0.171, 0.174, + & 0.177, 0.180, 0.183, 0.186, 0.188, 0.191, 0.194, 0.197, 0.200, + & 0.202, 0.205, 0.208, 0.211, 0.213, 0.216, 0.219, 0.222, 0.224, + & 0.227, 0.230, 0.233, 0.235, 0.238, 0.241, 0.244, 0.246, 0.249, + & 0.252, 0.254, 0.257, 0.260, 0.263, 0.265, 0.268, 0.271, 0.273, + & 0.276, 0.279, 0.281, 0.284, 0.287, 0.289, 0.292, 0.294, 0.297, + & 0.300, 0.302, 0.305, 0.308, 0.310, 0.313, 0.315, 0.318, 0.321, + & 0.323, 0.326, 0.328, 0.331, 0.333, 0.336, 0.339, 0.341, 0.344, + & 0.346, 0.349, 0.351, 0.354, 0.356, 0.359, 0.361, 0.364, 0.366, + & 0.369, 0.372, 0.374, 0.376, 0.379, 0.381, 0.384, 0.386, 0.389, + & 0.391, 0.394, 0.396, 0.399, 0.401, 0.404, 0.406, 0.409, 0.411, + & 0.413, 0.416, 0.418, 0.421, 0.423, 0.425, 0.428, 0.430, 0.433, + & 0.435, 0.437, 0.440, 0.442, 0.445, 0.447, 0.449, 0.452, 0.454, + & 0.456, 0.459, 0.461, 0.463, 0.466, 0.468, 0.470, 0.473, 0.475, + & 0.477, 0.480, 0.482, 0.484, 0.486, 0.489, 0.491, 0.493, 0.496, + & 0.498, 0.500, 0.502, 0.505, 0.507, 0.509, 0.511, 0.514, 0.516, + & 0.518, 0.520, 0.523, 0.525, 0.527, 0.529, 0.531, 0.534, 0.536, + & 0.538, 0.540, 0.542, 0.545, 0.547, 0.549, 0.551, 0.553, 0.555, + & 0.558, 0.560, 0.562, 0.564, 0.566, 0.568, 0.570, 0.573, 0.575, + & 0.577, 0.579, 0.581, 0.583, 0.585, 0.587, 0.590, 0.592, 0.594, + & 0.596, 0.598, 0.600, 0.602, 0.604, 0.606, 0.608, 0.610, 0.612, + & 0.614, 0.617, 0.619, 0.621, 0.623, 0.625, 0.627, 0.629, 0.631, + & 0.633, 0.635, 0.637, 0.639, 0.641, 0.643, 0.645, 0.647, 0.649, + & 0.651, 0.653, 0.655, 0.657, 0.659, 0.661, 0.663, 0.665, 0.667, + & 0.669, 0.671, 0.673, 0.674, 0.676, 0.678, 0.680, 0.682, 0.684, + & 0.686, 0.688, 0.690, 0.692, 0.694, 0.696, 0.698, 0.700, 0.701, + & 0.703, 0.705, 0.707, 0.709, 0.711, 0.713, 0.715, 0.716, 0.718, + & 0.720, 0.722, 0.724, 0.726, 0.746, 0.764, 0.781, 0.799, 0.816, + & 0.833, 0.849, 0.866, 0.882, 0.897, 0.913, 0.928, 0.943, 0.958, + & 0.972, 0.987, 1.001, 1.015, 1.028, 1.042, 1.055, 1.068, 1.081, + & 1.093, 1.106, 1.118, 1.130, 1.142, 1.154, 1.165, 1.177, 1.188, + & 1.199, 1.210, 1.221, 1.231, 1.242, 1.252, 1.262, 1.272, 1.282, + & 1.292, 1.301, 1.311, 1.320, 1.329, 1.338, 1.347, 1.356, 1.365, + & 1.374, 1.382, 1.391, 1.399, 1.407, 1.415, 1.423, 1.431, 1.439, + & 1.446, 1.454, 1.462, 1.469, 1.476, 1.483, 1.491, 1.498, 1.505, + & 1.511, 1.518, 1.525, 1.531, 1.538, 1.544, 1.551, 1.557, 1.563, + & 1.569, 1.576, 1.582, 1.587, 1.593, 1.599, 1.605, 1.610, 1.616, + & 1.622, 1.627, 1.632, 1.638, 1.643, 1.648, 1.653, 1.658, 1.663, + & 1.668, 1.673, 1.678, 1.683, 1.688, 1.692, 1.697, 1.701, 1.706, + & 1.710, 1.715, 1.719, 1.723, 1.728, 1.732, 1.736, 1.740, 1.744, + & 1.748, 1.752, 1.756, 1.760, 1.764, 1.768, 1.771, 1.775, 1.779, + & 1.782, 1.786, 1.789, 1.793, 1.796, 1.800, 1.803, 1.806, 1.810, + & 1.813, 1.816, 1.819, 1.822, 1.825, 1.828, 1.831, 1.834, 1.837, + & 1.840, 1.843, 1.846, 1.849, 1.852, 1.854, 1.857, 1.860, 1.862, + & 1.865, 1.867, 1.870, 1.872, 1.875, 1.877, 1.880, 1.882, 1.885, + & 1.887, 1.889, 1.891 + & / +C +C *** (H,Cl) +C + DATA BNC11M/ + &-0.047,-0.093,-0.111,-0.121,-0.127,-0.131,-0.133,-0.134,-0.133, + &-0.132,-0.131,-0.128,-0.126,-0.123,-0.119,-0.115,-0.111,-0.107, + &-0.102,-0.098,-0.093,-0.088,-0.082,-0.077,-0.071,-0.065,-0.060, + &-0.054,-0.048,-0.041,-0.035,-0.029,-0.022,-0.016,-0.009,-0.003, + & 0.004, 0.011, 0.018, 0.025, 0.032, 0.038, 0.045, 0.053, 0.060, + & 0.067, 0.074, 0.081, 0.088, 0.095, 0.103, 0.110, 0.117, 0.124, + & 0.132, 0.139, 0.146, 0.154, 0.161, 0.168, 0.176, 0.183, 0.191, + & 0.198, 0.206, 0.213, 0.221, 0.228, 0.236, 0.243, 0.251, 0.258, + & 0.266, 0.274, 0.281, 0.289, 0.297, 0.305, 0.312, 0.320, 0.328, + & 0.336, 0.344, 0.352, 0.360, 0.368, 0.376, 0.384, 0.393, 0.401, + & 0.409, 0.417, 0.426, 0.434, 0.443, 0.451, 0.460, 0.468, 0.477, + & 0.485, 0.494, 0.503, 0.511, 0.520, 0.529, 0.538, 0.546, 0.555, + & 0.564, 0.573, 0.582, 0.591, 0.600, 0.608, 0.617, 0.626, 0.635, + & 0.644, 0.653, 0.662, 0.671, 0.680, 0.689, 0.698, 0.707, 0.716, + & 0.725, 0.734, 0.743, 0.752, 0.761, 0.770, 0.779, 0.788, 0.796, + & 0.805, 0.814, 0.823, 0.832, 0.841, 0.850, 0.859, 0.867, 0.876, + & 0.885, 0.894, 0.903, 0.911, 0.920, 0.929, 0.937, 0.946, 0.955, + & 0.964, 0.972, 0.981, 0.989, 0.998, 1.007, 1.015, 1.024, 1.032, + & 1.041, 1.049, 1.058, 1.066, 1.075, 1.083, 1.092, 1.100, 1.109, + & 1.117, 1.125, 1.134, 1.142, 1.150, 1.159, 1.167, 1.175, 1.183, + & 1.192, 1.200, 1.208, 1.216, 1.224, 1.233, 1.241, 1.249, 1.257, + & 1.265, 1.273, 1.281, 1.289, 1.297, 1.305, 1.313, 1.321, 1.329, + & 1.337, 1.345, 1.353, 1.361, 1.369, 1.377, 1.384, 1.392, 1.400, + & 1.408, 1.416, 1.423, 1.431, 1.439, 1.447, 1.454, 1.462, 1.470, + & 1.477, 1.485, 1.493, 1.500, 1.508, 1.515, 1.523, 1.530, 1.538, + & 1.545, 1.553, 1.560, 1.568, 1.575, 1.583, 1.590, 1.598, 1.605, + & 1.612, 1.620, 1.627, 1.634, 1.642, 1.649, 1.656, 1.663, 1.671, + & 1.678, 1.685, 1.692, 1.699, 1.707, 1.714, 1.721, 1.728, 1.735, + & 1.742, 1.749, 1.756, 1.763, 1.770, 1.778, 1.785, 1.791, 1.798, + & 1.805, 1.812, 1.819, 1.826, 1.833, 1.840, 1.847, 1.854, 1.861, + & 1.867, 1.874, 1.881, 1.888, 1.895, 1.901, 1.908, 1.915, 1.922, + & 1.928, 1.935, 1.942, 1.948, 1.955, 1.962, 1.968, 1.975, 1.981, + & 1.988, 1.995, 2.001, 2.008, 2.014, 2.021, 2.027, 2.034, 2.040, + & 2.047, 2.053, 2.060, 2.066, 2.072, 2.079, 2.085, 2.092, 2.098, + & 2.104, 2.111, 2.117, 2.123, 2.130, 2.136, 2.142, 2.148, 2.155, + & 2.161, 2.167, 2.173, 2.180, 2.186, 2.192, 2.198, 2.204, 2.210, + & 2.216, 2.223, 2.229, 2.235, 2.241, 2.247, 2.253, 2.259, 2.265, + & 2.271, 2.277, 2.283, 2.289, 2.295, 2.301, 2.307, 2.313, 2.319, + & 2.325, 2.331, 2.337, 2.343, 2.348, 2.354, 2.360, 2.366, 2.372, + & 2.378, 2.383, 2.389, 2.395, 2.401, 2.407, 2.412, 2.418, 2.424, + & 2.430, 2.435, 2.441, 2.447, 2.452, 2.458, 2.464, 2.469, 2.475, + & 2.481, 2.486, 2.492, 2.497, 2.503, 2.509, 2.514, 2.520, 2.525, + & 2.531, 2.536, 2.542, 2.547, 2.553, 2.558, 2.564, 2.569, 2.575, + & 2.580, 2.586, 2.591, 2.597, 2.602, 2.607, 2.613, 2.618, 2.624, + & 2.629, 2.634, 2.640, 2.645, 2.702, 2.754, 2.805, 2.855, 2.904, + & 2.953, 3.001, 3.048, 3.094, 3.139, 3.184, 3.228, 3.272, 3.315, + & 3.357, 3.399, 3.440, 3.480, 3.520, 3.559, 3.598, 3.636, 3.674, + & 3.711, 3.748, 3.784, 3.820, 3.855, 3.890, 3.925, 3.959, 3.992, + & 4.026, 4.058, 4.091, 4.123, 4.155, 4.186, 4.217, 4.247, 4.278, + & 4.308, 4.337, 4.366, 4.395, 4.424, 4.452, 4.480, 4.508, 4.535, + & 4.562, 4.589, 4.616, 4.642, 4.668, 4.694, 4.719, 4.745, 4.770, + & 4.794, 4.819, 4.843, 4.867, 4.891, 4.915, 4.938, 4.961, 4.984, + & 5.007, 5.029, 5.052, 5.074, 5.096, 5.117, 5.139, 5.160, 5.181, + & 5.202, 5.223, 5.244, 5.264, 5.285, 5.305, 5.324, 5.344, 5.364, + & 5.383, 5.402, 5.422, 5.441, 5.459, 5.478, 5.496, 5.515, 5.533, + & 5.551, 5.569, 5.587, 5.604, 5.622, 5.639, 5.656, 5.673, 5.690, + & 5.707, 5.724, 5.740, 5.757, 5.773, 5.789, 5.806, 5.821, 5.837, + & 5.853, 5.869, 5.884, 5.900, 5.915, 5.930, 5.945, 5.960, 5.975, + & 5.990, 6.004, 6.019, 6.033, 6.048, 6.062, 6.076, 6.090, 6.104, + & 6.118, 6.132, 6.145, 6.159, 6.172, 6.186, 6.199, 6.212, 6.225, + & 6.238, 6.251, 6.264, 6.277, 6.290, 6.302, 6.315, 6.327, 6.340, + & 6.352, 6.364, 6.377, 6.389, 6.401, 6.413, 6.424, 6.436, 6.448, + & 6.459, 6.471, 6.482 + & / +C +C *** NaHSO4 +C + DATA BNC12M/ + &-0.048,-0.099,-0.122,-0.137,-0.148,-0.156,-0.163,-0.168,-0.172, + &-0.175,-0.178,-0.180,-0.182,-0.183,-0.184,-0.184,-0.184,-0.184, + &-0.184,-0.183,-0.182,-0.181,-0.180,-0.179,-0.177,-0.176,-0.174, + &-0.172,-0.170,-0.167,-0.165,-0.163,-0.160,-0.157,-0.155,-0.152, + &-0.149,-0.146,-0.143,-0.139,-0.136,-0.133,-0.129,-0.126,-0.122, + &-0.118,-0.115,-0.111,-0.107,-0.103,-0.099,-0.095,-0.091,-0.087, + &-0.083,-0.079,-0.075,-0.071,-0.066,-0.062,-0.058,-0.053,-0.049, + &-0.044,-0.040,-0.035,-0.031,-0.026,-0.022,-0.017,-0.012,-0.007, + &-0.003, 0.002, 0.007, 0.012, 0.017, 0.022, 0.027, 0.032, 0.037, + & 0.042, 0.047, 0.052, 0.058, 0.063, 0.068, 0.073, 0.079, 0.084, + & 0.090, 0.095, 0.101, 0.106, 0.112, 0.117, 0.123, 0.128, 0.134, + & 0.140, 0.146, 0.151, 0.157, 0.163, 0.169, 0.175, 0.180, 0.186, + & 0.192, 0.198, 0.204, 0.210, 0.216, 0.222, 0.228, 0.234, 0.240, + & 0.246, 0.252, 0.258, 0.264, 0.270, 0.276, 0.282, 0.288, 0.294, + & 0.300, 0.306, 0.312, 0.318, 0.323, 0.329, 0.335, 0.341, 0.347, + & 0.353, 0.359, 0.365, 0.371, 0.377, 0.383, 0.389, 0.394, 0.400, + & 0.406, 0.412, 0.418, 0.424, 0.429, 0.435, 0.441, 0.447, 0.453, + & 0.458, 0.464, 0.470, 0.476, 0.481, 0.487, 0.493, 0.498, 0.504, + & 0.510, 0.515, 0.521, 0.526, 0.532, 0.538, 0.543, 0.549, 0.554, + & 0.560, 0.565, 0.571, 0.576, 0.582, 0.587, 0.593, 0.598, 0.604, + & 0.609, 0.615, 0.620, 0.625, 0.631, 0.636, 0.641, 0.647, 0.652, + & 0.657, 0.663, 0.668, 0.673, 0.679, 0.684, 0.689, 0.694, 0.700, + & 0.705, 0.710, 0.715, 0.720, 0.726, 0.731, 0.736, 0.741, 0.746, + & 0.751, 0.756, 0.761, 0.766, 0.772, 0.777, 0.782, 0.787, 0.792, + & 0.797, 0.802, 0.807, 0.812, 0.817, 0.822, 0.826, 0.831, 0.836, + & 0.841, 0.846, 0.851, 0.856, 0.861, 0.866, 0.870, 0.875, 0.880, + & 0.885, 0.890, 0.894, 0.899, 0.904, 0.909, 0.914, 0.918, 0.923, + & 0.928, 0.932, 0.937, 0.942, 0.946, 0.951, 0.956, 0.960, 0.965, + & 0.970, 0.974, 0.979, 0.984, 0.988, 0.993, 0.997, 1.002, 1.006, + & 1.011, 1.015, 1.020, 1.024, 1.029, 1.033, 1.038, 1.042, 1.047, + & 1.051, 1.056, 1.060, 1.065, 1.069, 1.073, 1.078, 1.082, 1.087, + & 1.091, 1.095, 1.100, 1.104, 1.108, 1.113, 1.117, 1.121, 1.126, + & 1.130, 1.134, 1.138, 1.143, 1.147, 1.151, 1.155, 1.160, 1.164, + & 1.168, 1.172, 1.177, 1.181, 1.185, 1.189, 1.193, 1.197, 1.202, + & 1.206, 1.210, 1.214, 1.218, 1.222, 1.226, 1.230, 1.234, 1.238, + & 1.243, 1.247, 1.251, 1.255, 1.259, 1.263, 1.267, 1.271, 1.275, + & 1.279, 1.283, 1.287, 1.291, 1.295, 1.299, 1.303, 1.306, 1.310, + & 1.314, 1.318, 1.322, 1.326, 1.330, 1.334, 1.338, 1.342, 1.345, + & 1.349, 1.353, 1.357, 1.361, 1.365, 1.368, 1.372, 1.376, 1.380, + & 1.384, 1.387, 1.391, 1.395, 1.399, 1.403, 1.406, 1.410, 1.414, + & 1.418, 1.421, 1.425, 1.429, 1.432, 1.436, 1.440, 1.443, 1.447, + & 1.451, 1.454, 1.458, 1.462, 1.465, 1.469, 1.473, 1.476, 1.480, + & 1.484, 1.487, 1.491, 1.494, 1.498, 1.501, 1.505, 1.509, 1.512, + & 1.516, 1.519, 1.523, 1.526, 1.530, 1.533, 1.537, 1.540, 1.544, + & 1.547, 1.551, 1.554, 1.558, 1.595, 1.629, 1.662, 1.695, 1.727, + & 1.759, 1.790, 1.820, 1.850, 1.880, 1.909, 1.938, 1.966, 1.994, + & 2.022, 2.049, 2.076, 2.102, 2.128, 2.153, 2.179, 2.203, 2.228, + & 2.252, 2.276, 2.300, 2.323, 2.346, 2.368, 2.391, 2.413, 2.435, + & 2.456, 2.477, 2.498, 2.519, 2.539, 2.560, 2.580, 2.599, 2.619, + & 2.638, 2.657, 2.676, 2.695, 2.713, 2.731, 2.749, 2.767, 2.785, + & 2.802, 2.819, 2.836, 2.853, 2.870, 2.886, 2.902, 2.918, 2.934, + & 2.950, 2.966, 2.981, 2.997, 3.012, 3.027, 3.042, 3.056, 3.071, + & 3.085, 3.099, 3.114, 3.128, 3.141, 3.155, 3.169, 3.182, 3.195, + & 3.209, 3.222, 3.235, 3.247, 3.260, 3.273, 3.285, 3.298, 3.310, + & 3.322, 3.334, 3.346, 3.358, 3.369, 3.381, 3.392, 3.404, 3.415, + & 3.426, 3.437, 3.448, 3.459, 3.470, 3.481, 3.491, 3.502, 3.512, + & 3.523, 3.533, 3.543, 3.553, 3.563, 3.573, 3.583, 3.593, 3.603, + & 3.612, 3.622, 3.631, 3.640, 3.650, 3.659, 3.668, 3.677, 3.686, + & 3.695, 3.704, 3.713, 3.721, 3.730, 3.739, 3.747, 3.756, 3.764, + & 3.772, 3.781, 3.789, 3.797, 3.805, 3.813, 3.821, 3.829, 3.836, + & 3.844, 3.852, 3.860, 3.867, 3.875, 3.882, 3.889, 3.897, 3.904, + & 3.911, 3.919, 3.926, 3.933, 3.940, 3.947, 3.954, 3.961, 3.967, + & 3.974, 3.981, 3.988 + & / +C +C *** (NH4)3H(SO4)2 +C + DATA BNC13M/ + &-0.080,-0.174,-0.221,-0.254,-0.280,-0.302,-0.321,-0.337,-0.352, + &-0.365,-0.377,-0.388,-0.398,-0.408,-0.417,-0.425,-0.433,-0.440, + &-0.447,-0.454,-0.461,-0.467,-0.472,-0.478,-0.483,-0.488,-0.493, + &-0.498,-0.503,-0.507,-0.511,-0.515,-0.519,-0.523,-0.527,-0.530, + &-0.533,-0.537,-0.540,-0.543,-0.546,-0.549,-0.551,-0.554,-0.557, + &-0.559,-0.562,-0.564,-0.566,-0.569,-0.571,-0.573,-0.575,-0.577, + 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&-3.234,-3.253,-3.272,-3.291,-3.309,-3.328,-3.347,-3.365,-3.384, + &-3.403,-3.421,-3.440,-3.459,-3.477,-3.496,-3.514,-3.533,-3.551, + &-3.570,-3.588,-3.607,-3.625,-3.644,-3.662,-3.681,-3.699,-3.718, + &-3.736,-3.754,-3.773,-3.791,-3.810,-3.828,-3.846,-3.865,-3.883, + &-3.901,-3.920,-3.938,-3.956,-3.974,-3.993,-4.011,-4.029,-4.047, + &-4.066,-4.084,-4.102,-4.120,-4.139,-4.157,-4.175,-4.193,-4.211, + &-4.229,-4.248,-4.266,-4.284,-4.302,-4.320,-4.338,-4.356,-4.374, + &-4.392,-4.411,-4.429,-4.447,-4.465,-4.483,-4.501,-4.519,-4.537, + &-4.555,-4.573,-4.591,-4.609,-4.627,-4.645,-4.663,-4.681,-4.699, + &-4.717,-4.735,-4.753,-4.771,-4.789,-4.807,-4.825,-4.842,-4.860, + &-4.878,-4.896,-4.914,-4.932,-4.950,-4.968,-4.986,-5.004,-5.021, + &-5.039,-5.057,-5.075,-5.093,-5.111,-5.129,-5.146,-5.164,-5.182, + &-5.200,-5.218,-5.235,-5.253,-5.271,-5.289,-5.307,-5.324,-5.342, + &-5.360,-5.378,-5.395 + & / +C +C *** MGNO32 +C + DATA BNC22M/ + &-0.097,-0.201,-0.248,-0.278,-0.300,-0.316,-0.329,-0.339,-0.347, + &-0.354,-0.359,-0.363,-0.366,-0.369,-0.370,-0.372,-0.372,-0.373, + &-0.372,-0.372,-0.371,-0.370,-0.369,-0.367,-0.366,-0.364,-0.362, + &-0.359,-0.357,-0.354,-0.352,-0.349,-0.346,-0.344,-0.341,-0.338, + &-0.334,-0.331,-0.328,-0.325,-0.322,-0.318,-0.315,-0.312,-0.308, + &-0.305,-0.301,-0.298,-0.294,-0.291,-0.287,-0.284,-0.280,-0.277, + &-0.273,-0.270,-0.266,-0.263,-0.259,-0.256,-0.252,-0.248,-0.245, + &-0.241,-0.238,-0.234,-0.230,-0.227,-0.223,-0.219,-0.216,-0.212, + &-0.208,-0.204,-0.201,-0.197,-0.193,-0.189,-0.185,-0.181,-0.177, + &-0.173,-0.169,-0.165,-0.161,-0.157,-0.153,-0.149,-0.145,-0.141, + &-0.136,-0.132,-0.128,-0.123,-0.119,-0.115,-0.110,-0.106,-0.101, + &-0.097,-0.092,-0.087,-0.083,-0.078,-0.073,-0.069,-0.064,-0.059, + &-0.055,-0.050,-0.045,-0.040,-0.035,-0.031,-0.026,-0.021,-0.016, + &-0.011,-0.006,-0.001, 0.003, 0.008, 0.013, 0.018, 0.023, 0.028, + & 0.033, 0.038, 0.043, 0.048, 0.052, 0.057, 0.062, 0.067, 0.072, + & 0.077, 0.082, 0.087, 0.092, 0.097, 0.101, 0.106, 0.111, 0.116, + & 0.121, 0.126, 0.131, 0.135, 0.140, 0.145, 0.150, 0.155, 0.160, + & 0.164, 0.169, 0.174, 0.179, 0.184, 0.188, 0.193, 0.198, 0.203, + & 0.207, 0.212, 0.217, 0.222, 0.226, 0.231, 0.236, 0.241, 0.245, + & 0.250, 0.255, 0.259, 0.264, 0.269, 0.273, 0.278, 0.283, 0.287, + & 0.292, 0.297, 0.301, 0.306, 0.311, 0.315, 0.320, 0.324, 0.329, + & 0.333, 0.338, 0.343, 0.347, 0.352, 0.356, 0.361, 0.365, 0.370, + & 0.374, 0.379, 0.383, 0.388, 0.392, 0.397, 0.401, 0.406, 0.410, + & 0.414, 0.419, 0.423, 0.428, 0.432, 0.437, 0.441, 0.445, 0.450, + & 0.454, 0.458, 0.463, 0.467, 0.472, 0.476, 0.480, 0.484, 0.489, + & 0.493, 0.497, 0.502, 0.506, 0.510, 0.514, 0.519, 0.523, 0.527, + & 0.531, 0.536, 0.540, 0.544, 0.548, 0.553, 0.557, 0.561, 0.565, + & 0.569, 0.573, 0.578, 0.582, 0.586, 0.590, 0.594, 0.598, 0.602, + & 0.606, 0.610, 0.615, 0.619, 0.623, 0.627, 0.631, 0.635, 0.639, + & 0.643, 0.647, 0.651, 0.655, 0.659, 0.663, 0.667, 0.671, 0.675, + & 0.679, 0.683, 0.687, 0.691, 0.695, 0.699, 0.703, 0.706, 0.710, + & 0.714, 0.718, 0.722, 0.726, 0.730, 0.734, 0.738, 0.741, 0.745, + & 0.749, 0.753, 0.757, 0.761, 0.764, 0.768, 0.772, 0.776, 0.779, + & 0.783, 0.787, 0.791, 0.795, 0.798, 0.802, 0.806, 0.809, 0.813, + & 0.817, 0.821, 0.824, 0.828, 0.832, 0.835, 0.839, 0.843, 0.846, + & 0.850, 0.854, 0.857, 0.861, 0.865, 0.868, 0.872, 0.875, 0.879, + & 0.883, 0.886, 0.890, 0.893, 0.897, 0.900, 0.904, 0.907, 0.911, + & 0.915, 0.918, 0.922, 0.925, 0.929, 0.932, 0.936, 0.939, 0.943, + & 0.946, 0.950, 0.953, 0.956, 0.960, 0.963, 0.967, 0.970, 0.974, + & 0.977, 0.980, 0.984, 0.987, 0.991, 0.994, 0.997, 1.001, 1.004, + & 1.007, 1.011, 1.014, 1.018, 1.021, 1.024, 1.028, 1.031, 1.034, + & 1.037, 1.041, 1.044, 1.047, 1.051, 1.054, 1.057, 1.060, 1.064, + & 1.067, 1.070, 1.073, 1.077, 1.080, 1.083, 1.086, 1.090, 1.093, + & 1.096, 1.099, 1.102, 1.106, 1.109, 1.112, 1.115, 1.118, 1.121, + & 1.125, 1.128, 1.131, 1.134, 1.167, 1.198, 1.228, 1.257, 1.286, + & 1.314, 1.342, 1.370, 1.397, 1.423, 1.449, 1.475, 1.500, 1.525, + & 1.549, 1.573, 1.597, 1.620, 1.643, 1.665, 1.687, 1.709, 1.730, + & 1.751, 1.772, 1.793, 1.813, 1.833, 1.852, 1.871, 1.890, 1.909, + & 1.927, 1.945, 1.963, 1.981, 1.998, 2.015, 2.032, 2.049, 2.065, + & 2.081, 2.097, 2.112, 2.128, 2.143, 2.158, 2.173, 2.187, 2.202, + & 2.216, 2.230, 2.244, 2.257, 2.271, 2.284, 2.297, 2.310, 2.322, + & 2.335, 2.347, 2.359, 2.371, 2.383, 2.395, 2.406, 2.418, 2.429, + & 2.440, 2.451, 2.462, 2.472, 2.483, 2.493, 2.503, 2.513, 2.523, + & 2.533, 2.543, 2.552, 2.562, 2.571, 2.580, 2.589, 2.598, 2.607, + & 2.616, 2.624, 2.633, 2.641, 2.650, 2.658, 2.666, 2.674, 2.681, + & 2.689, 2.697, 2.704, 2.712, 2.719, 2.726, 2.733, 2.740, 2.747, + & 2.754, 2.761, 2.768, 2.774, 2.781, 2.787, 2.793, 2.800, 2.806, + & 2.812, 2.818, 2.824, 2.830, 2.835, 2.841, 2.847, 2.852, 2.858, + & 2.863, 2.868, 2.873, 2.879, 2.884, 2.889, 2.893, 2.898, 2.903, + & 2.908, 2.912, 2.917, 2.922, 2.926, 2.930, 2.935, 2.939, 2.943, + & 2.947, 2.951, 2.955, 2.959, 2.963, 2.967, 2.971, 2.974, 2.978, + & 2.982, 2.985, 2.989, 2.992, 2.996, 2.999, 3.002, 3.005, 3.009, + & 3.012, 3.015, 3.018 + & / +C +C *** MGCL2 +C + DATA BNC23M/ + &-0.096,-0.198,-0.242,-0.270,-0.290,-0.304,-0.315,-0.323,-0.329, + &-0.333,-0.337,-0.339,-0.340,-0.341,-0.340,-0.340,-0.339,-0.337, + &-0.335,-0.333,-0.330,-0.327,-0.324,-0.320,-0.317,-0.313,-0.309, + &-0.305,-0.301,-0.296,-0.292,-0.287,-0.283,-0.278,-0.273,-0.268, + &-0.263,-0.258,-0.253,-0.248,-0.243,-0.238,-0.233,-0.228,-0.222, + &-0.217,-0.212,-0.207,-0.202,-0.196,-0.191,-0.186,-0.180,-0.175, + &-0.170,-0.164,-0.159,-0.154,-0.149,-0.143,-0.138,-0.133,-0.127, + &-0.122,-0.117,-0.111,-0.106,-0.100,-0.095,-0.090,-0.084,-0.079, + &-0.073,-0.068,-0.062,-0.057,-0.051,-0.045,-0.040,-0.034,-0.028, + &-0.023,-0.017,-0.011,-0.005, 0.001, 0.007, 0.013, 0.019, 0.025, + & 0.031, 0.037, 0.043, 0.049, 0.055, 0.062, 0.068, 0.074, 0.081, + & 0.087, 0.094, 0.100, 0.107, 0.113, 0.120, 0.126, 0.133, 0.140, + & 0.146, 0.153, 0.160, 0.166, 0.173, 0.180, 0.187, 0.193, 0.200, + & 0.207, 0.214, 0.220, 0.227, 0.234, 0.241, 0.248, 0.255, 0.261, + & 0.268, 0.275, 0.282, 0.289, 0.296, 0.302, 0.309, 0.316, 0.323, + & 0.330, 0.337, 0.343, 0.350, 0.357, 0.364, 0.371, 0.377, 0.384, + & 0.391, 0.398, 0.404, 0.411, 0.418, 0.425, 0.431, 0.438, 0.445, + & 0.451, 0.458, 0.465, 0.471, 0.478, 0.485, 0.491, 0.498, 0.505, + & 0.511, 0.518, 0.524, 0.531, 0.537, 0.544, 0.551, 0.557, 0.564, + & 0.570, 0.577, 0.583, 0.590, 0.596, 0.603, 0.609, 0.616, 0.622, + & 0.628, 0.635, 0.641, 0.648, 0.654, 0.660, 0.667, 0.673, 0.679, + & 0.686, 0.692, 0.698, 0.705, 0.711, 0.717, 0.724, 0.730, 0.736, + & 0.742, 0.749, 0.755, 0.761, 0.767, 0.773, 0.780, 0.786, 0.792, + & 0.798, 0.804, 0.810, 0.816, 0.823, 0.829, 0.835, 0.841, 0.847, + & 0.853, 0.859, 0.865, 0.871, 0.877, 0.883, 0.889, 0.895, 0.901, + & 0.907, 0.913, 0.919, 0.925, 0.931, 0.937, 0.942, 0.948, 0.954, + & 0.960, 0.966, 0.972, 0.978, 0.983, 0.989, 0.995, 1.001, 1.007, + & 1.012, 1.018, 1.024, 1.030, 1.035, 1.041, 1.047, 1.052, 1.058, + & 1.064, 1.069, 1.075, 1.081, 1.086, 1.092, 1.098, 1.103, 1.109, + & 1.114, 1.120, 1.125, 1.131, 1.136, 1.142, 1.148, 1.153, 1.159, + & 1.164, 1.169, 1.175, 1.180, 1.186, 1.191, 1.197, 1.202, 1.208, + & 1.213, 1.218, 1.224, 1.229, 1.234, 1.240, 1.245, 1.250, 1.256, + & 1.261, 1.266, 1.272, 1.277, 1.282, 1.287, 1.293, 1.298, 1.303, + & 1.308, 1.314, 1.319, 1.324, 1.329, 1.334, 1.339, 1.345, 1.350, + & 1.355, 1.360, 1.365, 1.370, 1.375, 1.380, 1.385, 1.390, 1.396, + & 1.401, 1.406, 1.411, 1.416, 1.421, 1.426, 1.431, 1.436, 1.441, + & 1.446, 1.451, 1.456, 1.460, 1.465, 1.470, 1.475, 1.480, 1.485, + & 1.490, 1.495, 1.500, 1.504, 1.509, 1.514, 1.519, 1.524, 1.529, + & 1.533, 1.538, 1.543, 1.548, 1.553, 1.557, 1.562, 1.567, 1.572, + & 1.576, 1.581, 1.586, 1.590, 1.595, 1.600, 1.604, 1.609, 1.614, + & 1.618, 1.623, 1.628, 1.632, 1.637, 1.642, 1.646, 1.651, 1.655, + & 1.660, 1.664, 1.669, 1.674, 1.678, 1.683, 1.687, 1.692, 1.696, + & 1.701, 1.705, 1.710, 1.714, 1.719, 1.723, 1.728, 1.732, 1.736, + & 1.741, 1.745, 1.750, 1.754, 1.759, 1.763, 1.767, 1.772, 1.776, + & 1.780, 1.785, 1.789, 1.793, 1.840, 1.882, 1.923, 1.964, 2.004, + & 2.044, 2.082, 2.120, 2.158, 2.195, 2.231, 2.267, 2.302, 2.336, + & 2.370, 2.404, 2.437, 2.469, 2.501, 2.533, 2.564, 2.594, 2.624, + & 2.654, 2.683, 2.712, 2.741, 2.768, 2.796, 2.823, 2.850, 2.877, + & 2.903, 2.928, 2.954, 2.979, 3.003, 3.028, 3.052, 3.076, 3.099, + & 3.122, 3.145, 3.167, 3.190, 3.211, 3.233, 3.254, 3.276, 3.296, + & 3.317, 3.337, 3.357, 3.377, 3.397, 3.416, 3.435, 3.454, 3.473, + & 3.491, 3.509, 3.527, 3.545, 3.563, 3.580, 3.597, 3.614, 3.631, + & 3.647, 3.664, 3.680, 3.696, 3.712, 3.727, 3.743, 3.758, 3.773, + & 3.788, 3.803, 3.817, 3.832, 3.846, 3.860, 3.874, 3.888, 3.902, + & 3.915, 3.928, 3.942, 3.955, 3.968, 3.980, 3.993, 4.006, 4.018, + & 4.030, 4.042, 4.054, 4.066, 4.078, 4.089, 4.101, 4.112, 4.123, + & 4.134, 4.145, 4.156, 4.167, 4.178, 4.188, 4.199, 4.209, 4.219, + & 4.229, 4.239, 4.249, 4.259, 4.269, 4.278, 4.288, 4.297, 4.306, + & 4.316, 4.325, 4.334, 4.343, 4.351, 4.360, 4.369, 4.377, 4.386, + & 4.394, 4.402, 4.411, 4.419, 4.427, 4.435, 4.442, 4.450, 4.458, + & 4.466, 4.473, 4.480, 4.488, 4.495, 4.502, 4.510, 4.517, 4.524, + & 4.531, 4.537, 4.544, 4.551, 4.558, 4.564, 4.571, 4.577, 4.583, + & 4.590, 4.596, 4.602 + & / + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE KM248 +C *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD. +C THE COMPUTATIONS HAVE BEEN PERFORMED AND THE RESULTS ARE STORED IN +C LOOKUP TABLES. THE IONIC ACTIVITY 'IN' IS INPUT, AND THE ARRAY +C 'BINARR' IS RETURNED WITH THE BINARY COEFFICIENTS. +C +C TEMPERATURE IS 248K +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE KM248 (IONIC, BINARR) +C +C *** Common block definition +C + COMMON /KMC248/ + &BNC01M( 561),BNC02M( 561),BNC03M( 561),BNC04M( 561), + &BNC05M( 561),BNC06M( 561),BNC07M( 561),BNC08M( 561), + &BNC09M( 561),BNC10M( 561),BNC11M( 561),BNC12M( 561), + &BNC13M( 561),BNC14M( 561),BNC15M( 561),BNC16M( 561), + &BNC17M( 561),BNC18M( 561),BNC19M( 561),BNC20M( 561), + &BNC21M( 561),BNC22M( 561),BNC23M( 561) + REAL Binarr (23), Ionic +C +C *** Find position in arrays for bincoef +C + IF (Ionic.LE. 0.200000E+02) THEN + ipos = MIN(NINT( 0.200000E+02*Ionic) + 1, 400) + ELSE + ipos = 400+NINT( 0.200000E+01*Ionic- 0.400000E+02) + ENDIF + ipos = min(ipos, 561) +C +C *** Assign values to return array +C + Binarr(01) = BNC01M(ipos) + Binarr(02) = BNC02M(ipos) + Binarr(03) = BNC03M(ipos) + Binarr(04) = BNC04M(ipos) + Binarr(05) = BNC05M(ipos) + Binarr(06) = BNC06M(ipos) + Binarr(07) = BNC07M(ipos) + Binarr(08) = BNC08M(ipos) + Binarr(09) = BNC09M(ipos) + Binarr(10) = BNC10M(ipos) + Binarr(11) = BNC11M(ipos) + Binarr(12) = BNC12M(ipos) + Binarr(13) = BNC13M(ipos) + Binarr(14) = BNC14M(ipos) + Binarr(15) = BNC15M(ipos) + Binarr(16) = BNC16M(ipos) + Binarr(17) = BNC17M(ipos) + Binarr(18) = BNC18M(ipos) + Binarr(19) = BNC19M(ipos) + Binarr(20) = BNC20M(ipos) + Binarr(21) = BNC21M(ipos) + Binarr(22) = BNC22M(ipos) + Binarr(23) = BNC23M(ipos) +C +C *** Return point ; End of subroutine +C + RETURN + END + + + BLOCK DATA KMCF248 +C +C *** Common block definition +C + COMMON /KMC248/ + &BNC01M( 561),BNC02M( 561),BNC03M( 561),BNC04M( 561), + &BNC05M( 561),BNC06M( 561),BNC07M( 561),BNC08M( 561), + &BNC09M( 561),BNC10M( 561),BNC11M( 561),BNC12M( 561), + &BNC13M( 561),BNC14M( 561),BNC15M( 561),BNC16M( 561), + &BNC17M( 561),BNC18M( 561),BNC19M( 561),BNC20M( 561), + &BNC21M( 561),BNC22M( 561),BNC23M( 561) + +C +C *** NaCl +C + DATA BNC01M/ + &-0.047,-0.099,-0.122,-0.137,-0.148,-0.156,-0.163,-0.168,-0.172, + &-0.176,-0.178,-0.181,-0.182,-0.184,-0.185,-0.186,-0.186,-0.187, + &-0.187,-0.187,-0.187,-0.187,-0.186,-0.186,-0.185,-0.184,-0.184, + &-0.183,-0.182,-0.181,-0.180,-0.179,-0.178,-0.176,-0.175,-0.174, + &-0.173,-0.171,-0.170,-0.168,-0.167,-0.166,-0.164,-0.163,-0.161, + &-0.160,-0.158,-0.157,-0.155,-0.154,-0.152,-0.151,-0.149,-0.148, + &-0.146,-0.145,-0.143,-0.141,-0.140,-0.138,-0.137,-0.135,-0.134, + &-0.132,-0.130,-0.129,-0.127,-0.126,-0.124,-0.122,-0.121,-0.119, + &-0.117,-0.116,-0.114,-0.112,-0.111,-0.109,-0.107,-0.105,-0.104, + &-0.102,-0.100,-0.098,-0.096,-0.095,-0.093,-0.091,-0.089,-0.087, + &-0.085,-0.083,-0.081,-0.079,-0.077,-0.075,-0.073,-0.071,-0.069, + &-0.067,-0.065,-0.063,-0.061,-0.059,-0.057,-0.055,-0.053,-0.051, + &-0.048,-0.046,-0.044,-0.042,-0.040,-0.038,-0.036,-0.033,-0.031, + &-0.029,-0.027,-0.025,-0.022,-0.020,-0.018,-0.016,-0.014,-0.011, + &-0.009,-0.007,-0.005,-0.003, 0.000, 0.002, 0.004, 0.006, 0.008, + & 0.011, 0.013, 0.015, 0.017, 0.020, 0.022, 0.024, 0.026, 0.028, + & 0.030, 0.033, 0.035, 0.037, 0.039, 0.041, 0.044, 0.046, 0.048, + & 0.050, 0.052, 0.054, 0.057, 0.059, 0.061, 0.063, 0.065, 0.067, + & 0.070, 0.072, 0.074, 0.076, 0.078, 0.080, 0.082, 0.085, 0.087, + & 0.089, 0.091, 0.093, 0.095, 0.097, 0.099, 0.102, 0.104, 0.106, + & 0.108, 0.110, 0.112, 0.114, 0.116, 0.118, 0.120, 0.122, 0.125, + & 0.127, 0.129, 0.131, 0.133, 0.135, 0.137, 0.139, 0.141, 0.143, + & 0.145, 0.147, 0.149, 0.151, 0.153, 0.155, 0.157, 0.159, 0.161, + & 0.163, 0.165, 0.167, 0.169, 0.171, 0.173, 0.175, 0.177, 0.179, + & 0.181, 0.183, 0.185, 0.187, 0.189, 0.191, 0.193, 0.195, 0.197, + & 0.199, 0.201, 0.203, 0.205, 0.207, 0.209, 0.211, 0.213, 0.215, + & 0.217, 0.219, 0.221, 0.223, 0.224, 0.226, 0.228, 0.230, 0.232, + & 0.234, 0.236, 0.238, 0.240, 0.242, 0.243, 0.245, 0.247, 0.249, + & 0.251, 0.253, 0.255, 0.257, 0.258, 0.260, 0.262, 0.264, 0.266, + & 0.268, 0.270, 0.271, 0.273, 0.275, 0.277, 0.279, 0.281, 0.282, + & 0.284, 0.286, 0.288, 0.290, 0.291, 0.293, 0.295, 0.297, 0.299, + & 0.300, 0.302, 0.304, 0.306, 0.308, 0.309, 0.311, 0.313, 0.315, + & 0.316, 0.318, 0.320, 0.322, 0.323, 0.325, 0.327, 0.329, 0.330, + & 0.332, 0.334, 0.336, 0.337, 0.339, 0.341, 0.342, 0.344, 0.346, + & 0.348, 0.349, 0.351, 0.353, 0.354, 0.356, 0.358, 0.359, 0.361, + & 0.363, 0.364, 0.366, 0.368, 0.370, 0.371, 0.373, 0.374, 0.376, + & 0.378, 0.379, 0.381, 0.383, 0.384, 0.386, 0.388, 0.389, 0.391, + & 0.393, 0.394, 0.396, 0.397, 0.399, 0.401, 0.402, 0.404, 0.406, + & 0.407, 0.409, 0.410, 0.412, 0.414, 0.415, 0.417, 0.418, 0.420, + & 0.421, 0.423, 0.425, 0.426, 0.428, 0.429, 0.431, 0.433, 0.434, + & 0.436, 0.437, 0.439, 0.440, 0.442, 0.443, 0.445, 0.446, 0.448, + & 0.450, 0.451, 0.453, 0.454, 0.456, 0.457, 0.459, 0.460, 0.462, + & 0.463, 0.465, 0.466, 0.468, 0.469, 0.471, 0.472, 0.474, 0.475, + & 0.477, 0.478, 0.480, 0.481, 0.483, 0.484, 0.486, 0.487, 0.489, + & 0.490, 0.491, 0.493, 0.494, 0.510, 0.524, 0.538, 0.552, 0.566, + & 0.579, 0.592, 0.605, 0.618, 0.630, 0.642, 0.655, 0.667, 0.678, + & 0.690, 0.701, 0.713, 0.724, 0.735, 0.745, 0.756, 0.766, 0.777, + & 0.787, 0.797, 0.807, 0.817, 0.826, 0.836, 0.845, 0.854, 0.864, + & 0.873, 0.881, 0.890, 0.899, 0.907, 0.916, 0.924, 0.932, 0.940, + & 0.948, 0.956, 0.964, 0.972, 0.979, 0.987, 0.994, 1.002, 1.009, + & 1.016, 1.023, 1.030, 1.037, 1.044, 1.051, 1.057, 1.064, 1.070, + & 1.077, 1.083, 1.089, 1.096, 1.102, 1.108, 1.114, 1.120, 1.126, + & 1.132, 1.137, 1.143, 1.149, 1.154, 1.160, 1.165, 1.170, 1.176, + & 1.181, 1.186, 1.191, 1.196, 1.201, 1.206, 1.211, 1.216, 1.221, + & 1.226, 1.231, 1.235, 1.240, 1.244, 1.249, 1.253, 1.258, 1.262, + & 1.267, 1.271, 1.275, 1.279, 1.284, 1.288, 1.292, 1.296, 1.300, + & 1.304, 1.308, 1.312, 1.315, 1.319, 1.323, 1.327, 1.330, 1.334, + & 1.338, 1.341, 1.345, 1.348, 1.352, 1.355, 1.358, 1.362, 1.365, + & 1.368, 1.372, 1.375, 1.378, 1.381, 1.384, 1.388, 1.391, 1.394, + & 1.397, 1.400, 1.403, 1.406, 1.409, 1.411, 1.414, 1.417, 1.420, + & 1.423, 1.425, 1.428, 1.431, 1.433, 1.436, 1.439, 1.441, 1.444, + & 1.446, 1.449, 1.451, 1.454, 1.456, 1.458, 1.461, 1.463, 1.466, + & 1.468, 1.470, 1.472 + & / +C +C *** Na2SO4 +C + DATA BNC02M/ + &-0.098,-0.214,-0.272,-0.313,-0.346,-0.373,-0.396,-0.417,-0.435, + &-0.452,-0.467,-0.481,-0.494,-0.506,-0.518,-0.529,-0.539,-0.549, + &-0.558,-0.567,-0.575,-0.583,-0.591,-0.599,-0.606,-0.613,-0.620, + &-0.627,-0.633,-0.639,-0.645,-0.651,-0.657,-0.662,-0.668,-0.673, + &-0.678,-0.683,-0.688,-0.693,-0.698,-0.703,-0.707,-0.712,-0.716, + &-0.721,-0.725,-0.729,-0.733,-0.737,-0.741,-0.745,-0.749,-0.753, + 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&-0.218,-0.216,-0.214,-0.212,-0.210,-0.208,-0.206,-0.204,-0.202, + &-0.199,-0.197,-0.195,-0.192,-0.190,-0.188,-0.185,-0.183,-0.180, + &-0.178,-0.175,-0.172,-0.170,-0.167,-0.164,-0.161,-0.159,-0.156, + &-0.153,-0.150,-0.147,-0.144,-0.141,-0.138,-0.135,-0.132,-0.129, + &-0.126,-0.123,-0.119,-0.116,-0.113,-0.110,-0.106,-0.103,-0.100, + &-0.096,-0.093,-0.090,-0.086,-0.083,-0.080,-0.076,-0.073,-0.069, + &-0.066,-0.062,-0.059,-0.055,-0.052,-0.048,-0.045,-0.041,-0.037, + &-0.034,-0.030,-0.027,-0.023,-0.020,-0.016,-0.012,-0.009,-0.005, + &-0.002, 0.002, 0.005, 0.009, 0.013, 0.016, 0.020, 0.023, 0.027, + & 0.030, 0.034, 0.037, 0.041, 0.044, 0.048, 0.051, 0.055, 0.058, + & 0.062, 0.065, 0.069, 0.072, 0.076, 0.079, 0.083, 0.086, 0.090, + & 0.093, 0.097, 0.100, 0.103, 0.107, 0.110, 0.114, 0.117, 0.120, + & 0.124, 0.127, 0.130, 0.134, 0.137, 0.140, 0.144, 0.147, 0.150, + & 0.154, 0.157, 0.160, 0.164, 0.167, 0.170, 0.173, 0.177, 0.180, + & 0.183, 0.186, 0.189, 0.193, 0.196, 0.199, 0.202, 0.205, 0.209, + & 0.212, 0.215, 0.218, 0.221, 0.224, 0.227, 0.231, 0.234, 0.237, + & 0.240, 0.243, 0.246, 0.249, 0.252, 0.255, 0.258, 0.261, 0.264, + & 0.267, 0.270, 0.273, 0.276, 0.279, 0.282, 0.285, 0.288, 0.291, + & 0.294, 0.297, 0.300, 0.303, 0.306, 0.309, 0.312, 0.315, 0.317, + & 0.320, 0.323, 0.326, 0.329, 0.332, 0.335, 0.338, 0.340, 0.343, + & 0.346, 0.349, 0.352, 0.354, 0.357, 0.360, 0.363, 0.366, 0.368, + & 0.371, 0.374, 0.377, 0.379, 0.382, 0.385, 0.388, 0.390, 0.393, + & 0.396, 0.398, 0.401, 0.404, 0.407, 0.409, 0.412, 0.415, 0.417, + & 0.420, 0.422, 0.425, 0.428, 0.430, 0.433, 0.436, 0.438, 0.441, + & 0.443, 0.446, 0.449, 0.451, 0.454, 0.456, 0.459, 0.461, 0.464, + & 0.467, 0.469, 0.472, 0.474, 0.477, 0.479, 0.482, 0.484, 0.487, + & 0.489, 0.492, 0.494, 0.497, 0.499, 0.502, 0.504, 0.507, 0.509, + & 0.511, 0.514, 0.516, 0.519, 0.521, 0.524, 0.526, 0.528, 0.531, + & 0.533, 0.536, 0.538, 0.540, 0.543, 0.545, 0.548, 0.550, 0.552, + & 0.555, 0.557, 0.559, 0.562, 0.564, 0.566, 0.569, 0.571, 0.573, + & 0.576, 0.578, 0.580, 0.583, 0.585, 0.587, 0.589, 0.592, 0.594, + & 0.596, 0.599, 0.601, 0.603, 0.605, 0.608, 0.610, 0.612, 0.614, + & 0.617, 0.619, 0.621, 0.623, 0.625, 0.628, 0.630, 0.632, 0.634, + & 0.636, 0.639, 0.641, 0.643, 0.645, 0.647, 0.649, 0.652, 0.654, + & 0.656, 0.658, 0.660, 0.662, 0.665, 0.667, 0.669, 0.671, 0.673, + & 0.675, 0.677, 0.679, 0.681, 0.684, 0.686, 0.688, 0.690, 0.692, + & 0.694, 0.696, 0.698, 0.700, 0.702, 0.704, 0.706, 0.708, 0.710, + & 0.713, 0.715, 0.717, 0.719, 0.721, 0.723, 0.725, 0.727, 0.729, + & 0.731, 0.733, 0.735, 0.737, 0.758, 0.778, 0.797, 0.815, 0.834, + & 0.852, 0.870, 0.887, 0.905, 0.922, 0.938, 0.955, 0.971, 0.987, + & 1.003, 1.018, 1.033, 1.048, 1.063, 1.078, 1.092, 1.106, 1.120, + & 1.134, 1.148, 1.161, 1.174, 1.187, 1.200, 1.213, 1.225, 1.238, + & 1.250, 1.262, 1.274, 1.286, 1.297, 1.309, 1.320, 1.331, 1.342, + & 1.353, 1.364, 1.374, 1.385, 1.395, 1.406, 1.416, 1.426, 1.436, + & 1.446, 1.455, 1.465, 1.475, 1.484, 1.493, 1.502, 1.512, 1.521, + & 1.529, 1.538, 1.547, 1.556, 1.564, 1.572, 1.581, 1.589, 1.597, + & 1.605, 1.613, 1.621, 1.629, 1.637, 1.645, 1.652, 1.660, 1.667, + & 1.675, 1.682, 1.689, 1.696, 1.704, 1.711, 1.718, 1.725, 1.731, + & 1.738, 1.745, 1.752, 1.758, 1.765, 1.771, 1.778, 1.784, 1.790, + & 1.796, 1.803, 1.809, 1.815, 1.821, 1.827, 1.833, 1.839, 1.844, + & 1.850, 1.856, 1.861, 1.867, 1.873, 1.878, 1.884, 1.889, 1.894, + & 1.900, 1.905, 1.910, 1.915, 1.920, 1.926, 1.931, 1.936, 1.941, + & 1.946, 1.950, 1.955, 1.960, 1.965, 1.970, 1.974, 1.979, 1.983, + & 1.988, 1.993, 1.997, 2.001, 2.006, 2.010, 2.015, 2.019, 2.023, + & 2.027, 2.032, 2.036, 2.040, 2.044, 2.048, 2.052, 2.056, 2.060, + & 2.064, 2.068, 2.072, 2.076, 2.080, 2.083, 2.087, 2.091, 2.095, + & 2.098, 2.102, 2.106 + & / +C +C *** (H,NO3) +C + DATA BNC10M/ + &-0.047,-0.098,-0.120,-0.135,-0.145,-0.153,-0.158,-0.163,-0.167, + &-0.169,-0.172,-0.173,-0.175,-0.176,-0.176,-0.176,-0.176,-0.176, + &-0.176,-0.175,-0.175,-0.174,-0.173,-0.172,-0.170,-0.169,-0.168, + &-0.166,-0.165,-0.163,-0.162,-0.160,-0.159,-0.157,-0.155,-0.153, + &-0.151,-0.149,-0.148,-0.146,-0.144,-0.142,-0.140,-0.138,-0.136, + &-0.134,-0.132,-0.130,-0.128,-0.126,-0.124,-0.122,-0.120,-0.118, + &-0.115,-0.113,-0.111,-0.109,-0.107,-0.105,-0.103,-0.101,-0.099, + &-0.097,-0.095,-0.093,-0.090,-0.088,-0.086,-0.084,-0.082,-0.080, + &-0.078,-0.075,-0.073,-0.071,-0.069,-0.067,-0.064,-0.062,-0.060, + &-0.057,-0.055,-0.053,-0.051,-0.048,-0.046,-0.043,-0.041,-0.039, + &-0.036,-0.034,-0.031,-0.029,-0.026,-0.024,-0.021,-0.019,-0.016, + &-0.014,-0.011,-0.008,-0.006,-0.003, 0.000, 0.002, 0.005, 0.007, + & 0.010, 0.013, 0.016, 0.018, 0.021, 0.024, 0.026, 0.029, 0.032, + & 0.035, 0.037, 0.040, 0.043, 0.046, 0.048, 0.051, 0.054, 0.057, + & 0.059, 0.062, 0.065, 0.068, 0.070, 0.073, 0.076, 0.079, 0.081, + & 0.084, 0.087, 0.090, 0.092, 0.095, 0.098, 0.101, 0.103, 0.106, + & 0.109, 0.112, 0.114, 0.117, 0.120, 0.123, 0.125, 0.128, 0.131, + & 0.133, 0.136, 0.139, 0.142, 0.144, 0.147, 0.150, 0.152, 0.155, + & 0.158, 0.160, 0.163, 0.166, 0.168, 0.171, 0.174, 0.176, 0.179, + & 0.182, 0.184, 0.187, 0.190, 0.192, 0.195, 0.198, 0.200, 0.203, + & 0.205, 0.208, 0.211, 0.213, 0.216, 0.218, 0.221, 0.224, 0.226, + & 0.229, 0.231, 0.234, 0.236, 0.239, 0.242, 0.244, 0.247, 0.249, + & 0.252, 0.254, 0.257, 0.259, 0.262, 0.264, 0.267, 0.269, 0.272, + & 0.275, 0.277, 0.280, 0.282, 0.285, 0.287, 0.289, 0.292, 0.294, + & 0.297, 0.299, 0.302, 0.304, 0.307, 0.309, 0.312, 0.314, 0.317, + & 0.319, 0.321, 0.324, 0.326, 0.329, 0.331, 0.334, 0.336, 0.338, + & 0.341, 0.343, 0.346, 0.348, 0.350, 0.353, 0.355, 0.357, 0.360, + & 0.362, 0.364, 0.367, 0.369, 0.372, 0.374, 0.376, 0.379, 0.381, + & 0.383, 0.386, 0.388, 0.390, 0.392, 0.395, 0.397, 0.399, 0.402, + & 0.404, 0.406, 0.409, 0.411, 0.413, 0.415, 0.418, 0.420, 0.422, + & 0.424, 0.427, 0.429, 0.431, 0.433, 0.436, 0.438, 0.440, 0.442, + & 0.445, 0.447, 0.449, 0.451, 0.453, 0.456, 0.458, 0.460, 0.462, + & 0.464, 0.467, 0.469, 0.471, 0.473, 0.475, 0.477, 0.480, 0.482, + & 0.484, 0.486, 0.488, 0.490, 0.492, 0.495, 0.497, 0.499, 0.501, + & 0.503, 0.505, 0.507, 0.509, 0.511, 0.514, 0.516, 0.518, 0.520, + & 0.522, 0.524, 0.526, 0.528, 0.530, 0.532, 0.534, 0.536, 0.539, + & 0.541, 0.543, 0.545, 0.547, 0.549, 0.551, 0.553, 0.555, 0.557, + & 0.559, 0.561, 0.563, 0.565, 0.567, 0.569, 0.571, 0.573, 0.575, + & 0.577, 0.579, 0.581, 0.583, 0.585, 0.587, 0.589, 0.591, 0.593, + & 0.595, 0.597, 0.599, 0.601, 0.603, 0.604, 0.606, 0.608, 0.610, + & 0.612, 0.614, 0.616, 0.618, 0.620, 0.622, 0.624, 0.626, 0.628, + & 0.629, 0.631, 0.633, 0.635, 0.637, 0.639, 0.641, 0.643, 0.645, + & 0.646, 0.648, 0.650, 0.652, 0.654, 0.656, 0.658, 0.659, 0.661, + & 0.663, 0.665, 0.667, 0.669, 0.671, 0.672, 0.674, 0.676, 0.678, + & 0.680, 0.681, 0.683, 0.685, 0.704, 0.722, 0.739, 0.756, 0.773, + & 0.790, 0.806, 0.822, 0.838, 0.853, 0.869, 0.884, 0.899, 0.913, + & 0.928, 0.942, 0.956, 0.970, 0.983, 0.996, 1.010, 1.023, 1.036, + & 1.048, 1.061, 1.073, 1.085, 1.097, 1.109, 1.121, 1.132, 1.144, + & 1.155, 1.166, 1.177, 1.188, 1.198, 1.209, 1.219, 1.230, 1.240, + & 1.250, 1.260, 1.270, 1.279, 1.289, 1.298, 1.308, 1.317, 1.326, + & 1.335, 1.344, 1.353, 1.362, 1.370, 1.379, 1.387, 1.396, 1.404, + & 1.412, 1.420, 1.428, 1.436, 1.444, 1.451, 1.459, 1.467, 1.474, + & 1.481, 1.489, 1.496, 1.503, 1.510, 1.517, 1.524, 1.531, 1.538, + & 1.545, 1.551, 1.558, 1.565, 1.571, 1.578, 1.584, 1.590, 1.596, + & 1.603, 1.609, 1.615, 1.621, 1.627, 1.632, 1.638, 1.644, 1.650, + & 1.655, 1.661, 1.667, 1.672, 1.678, 1.683, 1.688, 1.694, 1.699, + & 1.704, 1.709, 1.714, 1.719, 1.724, 1.729, 1.734, 1.739, 1.744, + & 1.749, 1.753, 1.758, 1.763, 1.767, 1.772, 1.776, 1.781, 1.785, + & 1.790, 1.794, 1.799, 1.803, 1.807, 1.811, 1.815, 1.820, 1.824, + & 1.828, 1.832, 1.836, 1.840, 1.844, 1.848, 1.852, 1.855, 1.859, + & 1.863, 1.867, 1.870, 1.874, 1.878, 1.881, 1.885, 1.888, 1.892, + & 1.895, 1.899, 1.902, 1.906, 1.909, 1.913, 1.916, 1.919, 1.922, + & 1.926, 1.929, 1.932 + & / +C +C *** (H,Cl) +C + DATA BNC11M/ + &-0.046,-0.091,-0.110,-0.120,-0.127,-0.131,-0.133,-0.134,-0.134, + &-0.134,-0.132,-0.131,-0.128,-0.126,-0.123,-0.120,-0.116,-0.112, + &-0.108,-0.104,-0.099,-0.095,-0.090,-0.085,-0.080,-0.075,-0.070, + &-0.064,-0.059,-0.053,-0.047,-0.042,-0.036,-0.030,-0.024,-0.018, + &-0.011,-0.005, 0.001, 0.007, 0.014, 0.020, 0.026, 0.033, 0.039, + & 0.046, 0.052, 0.059, 0.065, 0.072, 0.079, 0.085, 0.092, 0.099, + & 0.105, 0.112, 0.119, 0.126, 0.132, 0.139, 0.146, 0.153, 0.160, + & 0.166, 0.173, 0.180, 0.187, 0.194, 0.201, 0.208, 0.215, 0.222, + & 0.229, 0.236, 0.243, 0.250, 0.257, 0.264, 0.272, 0.279, 0.286, + & 0.293, 0.301, 0.308, 0.316, 0.323, 0.330, 0.338, 0.346, 0.353, + & 0.361, 0.368, 0.376, 0.384, 0.392, 0.399, 0.407, 0.415, 0.423, + & 0.431, 0.439, 0.447, 0.455, 0.463, 0.471, 0.479, 0.487, 0.495, + & 0.503, 0.512, 0.520, 0.528, 0.536, 0.544, 0.553, 0.561, 0.569, + & 0.577, 0.586, 0.594, 0.602, 0.610, 0.619, 0.627, 0.635, 0.643, + & 0.652, 0.660, 0.668, 0.676, 0.685, 0.693, 0.701, 0.709, 0.718, + & 0.726, 0.734, 0.742, 0.750, 0.759, 0.767, 0.775, 0.783, 0.791, + & 0.799, 0.807, 0.815, 0.823, 0.832, 0.840, 0.848, 0.856, 0.864, + & 0.872, 0.880, 0.888, 0.896, 0.903, 0.911, 0.919, 0.927, 0.935, + & 0.943, 0.951, 0.959, 0.966, 0.974, 0.982, 0.990, 0.998, 1.005, + & 1.013, 1.021, 1.029, 1.036, 1.044, 1.052, 1.059, 1.067, 1.075, + & 1.082, 1.090, 1.097, 1.105, 1.112, 1.120, 1.128, 1.135, 1.143, + & 1.150, 1.157, 1.165, 1.172, 1.180, 1.187, 1.195, 1.202, 1.209, + & 1.217, 1.224, 1.231, 1.239, 1.246, 1.253, 1.260, 1.268, 1.275, + & 1.282, 1.289, 1.296, 1.303, 1.311, 1.318, 1.325, 1.332, 1.339, + & 1.346, 1.353, 1.360, 1.367, 1.374, 1.381, 1.388, 1.395, 1.402, + & 1.409, 1.416, 1.423, 1.430, 1.437, 1.444, 1.451, 1.457, 1.464, + & 1.471, 1.478, 1.485, 1.491, 1.498, 1.505, 1.512, 1.518, 1.525, + & 1.532, 1.538, 1.545, 1.552, 1.558, 1.565, 1.572, 1.578, 1.585, + & 1.591, 1.598, 1.604, 1.611, 1.617, 1.624, 1.630, 1.637, 1.643, + & 1.650, 1.656, 1.663, 1.669, 1.675, 1.682, 1.688, 1.695, 1.701, + & 1.707, 1.714, 1.720, 1.726, 1.732, 1.739, 1.745, 1.751, 1.757, + & 1.764, 1.770, 1.776, 1.782, 1.788, 1.795, 1.801, 1.807, 1.813, + & 1.819, 1.825, 1.831, 1.837, 1.843, 1.849, 1.855, 1.861, 1.867, + & 1.873, 1.879, 1.885, 1.891, 1.897, 1.903, 1.909, 1.915, 1.921, + & 1.927, 1.933, 1.939, 1.945, 1.950, 1.956, 1.962, 1.968, 1.974, + & 1.979, 1.985, 1.991, 1.997, 2.003, 2.008, 2.014, 2.020, 2.025, + & 2.031, 2.037, 2.042, 2.048, 2.054, 2.059, 2.065, 2.071, 2.076, + & 2.082, 2.087, 2.093, 2.099, 2.104, 2.110, 2.115, 2.121, 2.126, + & 2.132, 2.137, 2.143, 2.148, 2.154, 2.159, 2.165, 2.170, 2.175, + & 2.181, 2.186, 2.192, 2.197, 2.202, 2.208, 2.213, 2.219, 2.224, + & 2.229, 2.235, 2.240, 2.245, 2.250, 2.256, 2.261, 2.266, 2.271, + & 2.277, 2.282, 2.287, 2.292, 2.298, 2.303, 2.308, 2.313, 2.318, + & 2.323, 2.329, 2.334, 2.339, 2.344, 2.349, 2.354, 2.359, 2.364, + & 2.369, 2.375, 2.380, 2.385, 2.390, 2.395, 2.400, 2.405, 2.410, + & 2.415, 2.420, 2.425, 2.430, 2.483, 2.531, 2.579, 2.626, 2.672, + & 2.717, 2.762, 2.806, 2.849, 2.891, 2.933, 2.975, 3.015, 3.056, + & 3.095, 3.134, 3.173, 3.211, 3.248, 3.285, 3.322, 3.358, 3.393, + & 3.428, 3.463, 3.497, 3.531, 3.564, 3.597, 3.629, 3.662, 3.693, + & 3.725, 3.756, 3.786, 3.817, 3.847, 3.876, 3.906, 3.935, 3.963, + & 3.992, 4.020, 4.048, 4.075, 4.102, 4.129, 4.156, 4.182, 4.208, + & 4.234, 4.260, 4.285, 4.310, 4.335, 4.359, 4.384, 4.408, 4.432, + & 4.456, 4.479, 4.502, 4.525, 4.548, 4.571, 4.593, 4.615, 4.637, + & 4.659, 4.681, 4.702, 4.724, 4.745, 4.766, 4.786, 4.807, 4.827, + & 4.847, 4.868, 4.887, 4.907, 4.927, 4.946, 4.965, 4.984, 5.003, + & 5.022, 5.041, 5.059, 5.078, 5.096, 5.114, 5.132, 5.150, 5.168, + & 5.185, 5.203, 5.220, 5.237, 5.254, 5.271, 5.288, 5.304, 5.321, + & 5.337, 5.354, 5.370, 5.386, 5.402, 5.418, 5.434, 5.449, 5.465, + & 5.480, 5.496, 5.511, 5.526, 5.541, 5.556, 5.571, 5.586, 5.600, + & 5.615, 5.629, 5.644, 5.658, 5.672, 5.686, 5.700, 5.714, 5.728, + & 5.742, 5.755, 5.769, 5.782, 5.796, 5.809, 5.822, 5.835, 5.848, + & 5.861, 5.874, 5.887, 5.900, 5.913, 5.925, 5.938, 5.950, 5.963, + & 5.975, 5.987, 5.999, 6.011, 6.023, 6.035, 6.047, 6.059, 6.071, + & 6.083, 6.094, 6.106 + & / +C +C *** NaHSO4 +C + DATA BNC12M/ + &-0.047,-0.097,-0.120,-0.135,-0.146,-0.154,-0.160,-0.165,-0.170, + &-0.173,-0.176,-0.178,-0.179,-0.181,-0.181,-0.182,-0.182,-0.182, + &-0.182,-0.182,-0.181,-0.180,-0.179,-0.178,-0.176,-0.175,-0.173, + &-0.172,-0.170,-0.168,-0.165,-0.163,-0.161,-0.158,-0.156,-0.153, + &-0.150,-0.148,-0.145,-0.142,-0.139,-0.136,-0.132,-0.129,-0.126, + &-0.123,-0.119,-0.116,-0.112,-0.109,-0.105,-0.101,-0.098,-0.094, + &-0.090,-0.086,-0.082,-0.078,-0.074,-0.070,-0.066,-0.062,-0.058, + &-0.054,-0.050,-0.046,-0.041,-0.037,-0.033,-0.028,-0.024,-0.020, + &-0.015,-0.011,-0.006,-0.002, 0.003, 0.007, 0.012, 0.017, 0.021, + & 0.026, 0.031, 0.036, 0.041, 0.045, 0.050, 0.055, 0.060, 0.065, + & 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1.420, 1.446, 1.471, + & 1.495, 1.519, 1.543, 1.567, 1.590, 1.613, 1.635, 1.657, 1.679, + & 1.701, 1.722, 1.743, 1.764, 1.784, 1.804, 1.824, 1.844, 1.863, + & 1.882, 1.901, 1.920, 1.938, 1.956, 1.974, 1.992, 2.009, 2.026, + & 2.043, 2.060, 2.077, 2.093, 2.109, 2.125, 2.141, 2.157, 2.172, + & 2.187, 2.202, 2.217, 2.232, 2.246, 2.261, 2.275, 2.289, 2.303, + & 2.317, 2.330, 2.344, 2.357, 2.370, 2.383, 2.396, 2.408, 2.421, + & 2.433, 2.445, 2.458, 2.470, 2.481, 2.493, 2.505, 2.516, 2.528, + & 2.539, 2.550, 2.561, 2.572, 2.583, 2.593, 2.604, 2.614, 2.625, + & 2.635, 2.645, 2.655, 2.665, 2.675, 2.684, 2.694, 2.704, 2.713, + & 2.722, 2.732, 2.741, 2.750, 2.759, 2.768, 2.776, 2.785, 2.794, + & 2.802, 2.811, 2.819, 2.827, 2.835, 2.843, 2.851, 2.859, 2.867, + & 2.875, 2.883, 2.890, 2.898, 2.906, 2.913, 2.920, 2.928, 2.935, + & 2.942, 2.949, 2.956, 2.963, 2.970, 2.977, 2.983, 2.990, 2.997, + & 3.003, 3.010, 3.016, 3.022, 3.029, 3.035, 3.041, 3.047, 3.053, + & 3.059, 3.065, 3.071, 3.077, 3.083, 3.089, 3.094, 3.100, 3.105, + & 3.111, 3.116, 3.122, 3.127, 3.133, 3.138, 3.143, 3.148, 3.153, + & 3.158, 3.163, 3.168 + & / +C +C *** MGCL2 +C + DATA BNC23M/ + &-0.094,-0.194,-0.238,-0.266,-0.285,-0.299,-0.310,-0.319,-0.325, + &-0.330,-0.333,-0.336,-0.337,-0.338,-0.338,-0.338,-0.337,-0.336, + &-0.334,-0.332,-0.330,-0.328,-0.325,-0.322,-0.319,-0.315,-0.312, + &-0.308,-0.304,-0.300,-0.296,-0.292,-0.288,-0.283,-0.279,-0.274, + &-0.270,-0.265,-0.261,-0.256,-0.251,-0.247,-0.242,-0.237,-0.232, + &-0.227,-0.222,-0.218,-0.213,-0.208,-0.203,-0.198,-0.193,-0.188, + &-0.183,-0.178,-0.173,-0.168,-0.163,-0.158,-0.153,-0.148,-0.143, + &-0.138,-0.133,-0.128,-0.123,-0.118,-0.113,-0.108,-0.103,-0.097, + &-0.092,-0.087,-0.082,-0.077,-0.071,-0.066,-0.061,-0.055,-0.050, + &-0.045,-0.039,-0.034,-0.028,-0.023,-0.017,-0.011,-0.006, 0.000, + & 0.006, 0.011, 0.017, 0.023, 0.029, 0.035, 0.041, 0.047, 0.053, + & 0.059, 0.065, 0.071, 0.077, 0.083, 0.089, 0.096, 0.102, 0.108, + & 0.114, 0.121, 0.127, 0.133, 0.140, 0.146, 0.152, 0.159, 0.165, + & 0.171, 0.178, 0.184, 0.191, 0.197, 0.203, 0.210, 0.216, 0.223, + & 0.229, 0.236, 0.242, 0.249, 0.255, 0.261, 0.268, 0.274, 0.281, + & 0.287, 0.293, 0.300, 0.306, 0.313, 0.319, 0.325, 0.332, 0.338, + & 0.345, 0.351, 0.357, 0.364, 0.370, 0.376, 0.383, 0.389, 0.395, + & 0.402, 0.408, 0.414, 0.421, 0.427, 0.433, 0.439, 0.446, 0.452, + & 0.458, 0.464, 0.471, 0.477, 0.483, 0.489, 0.495, 0.502, 0.508, + & 0.514, 0.520, 0.526, 0.532, 0.538, 0.545, 0.551, 0.557, 0.563, + & 0.569, 0.575, 0.581, 0.587, 0.593, 0.599, 0.605, 0.611, 0.617, + & 0.623, 0.629, 0.635, 0.641, 0.647, 0.653, 0.659, 0.665, 0.671, + & 0.677, 0.683, 0.689, 0.694, 0.700, 0.706, 0.712, 0.718, 0.724, + & 0.730, 0.735, 0.741, 0.747, 0.753, 0.759, 0.764, 0.770, 0.776, + & 0.782, 0.787, 0.793, 0.799, 0.804, 0.810, 0.816, 0.822, 0.827, + & 0.833, 0.838, 0.844, 0.850, 0.855, 0.861, 0.867, 0.872, 0.878, + & 0.883, 0.889, 0.894, 0.900, 0.905, 0.911, 0.916, 0.922, 0.927, + & 0.933, 0.938, 0.944, 0.949, 0.955, 0.960, 0.966, 0.971, 0.976, + & 0.982, 0.987, 0.993, 0.998, 1.003, 1.009, 1.014, 1.019, 1.025, + & 1.030, 1.035, 1.041, 1.046, 1.051, 1.056, 1.062, 1.067, 1.072, + & 1.077, 1.083, 1.088, 1.093, 1.098, 1.103, 1.109, 1.114, 1.119, + & 1.124, 1.129, 1.134, 1.139, 1.144, 1.150, 1.155, 1.160, 1.165, + & 1.170, 1.175, 1.180, 1.185, 1.190, 1.195, 1.200, 1.205, 1.210, + & 1.215, 1.220, 1.225, 1.230, 1.235, 1.240, 1.245, 1.250, 1.255, + & 1.260, 1.264, 1.269, 1.274, 1.279, 1.284, 1.289, 1.294, 1.299, + & 1.303, 1.308, 1.313, 1.318, 1.323, 1.327, 1.332, 1.337, 1.342, + & 1.346, 1.351, 1.356, 1.361, 1.365, 1.370, 1.375, 1.380, 1.384, + & 1.389, 1.394, 1.398, 1.403, 1.408, 1.412, 1.417, 1.421, 1.426, + & 1.431, 1.435, 1.440, 1.444, 1.449, 1.454, 1.458, 1.463, 1.467, + & 1.472, 1.476, 1.481, 1.485, 1.490, 1.494, 1.499, 1.503, 1.508, + & 1.512, 1.517, 1.521, 1.526, 1.530, 1.535, 1.539, 1.543, 1.548, + & 1.552, 1.557, 1.561, 1.565, 1.570, 1.574, 1.578, 1.583, 1.587, + & 1.591, 1.596, 1.600, 1.604, 1.609, 1.613, 1.617, 1.622, 1.626, + & 1.630, 1.634, 1.639, 1.643, 1.647, 1.651, 1.656, 1.660, 1.664, + & 1.668, 1.672, 1.677, 1.681, 1.726, 1.766, 1.807, 1.846, 1.885, + & 1.923, 1.961, 1.998, 2.034, 2.070, 2.105, 2.140, 2.175, 2.208, + & 2.242, 2.275, 2.307, 2.339, 2.370, 2.401, 2.432, 2.462, 2.492, + & 2.521, 2.550, 2.579, 2.607, 2.635, 2.662, 2.690, 2.716, 2.743, + & 2.769, 2.795, 2.820, 2.845, 2.870, 2.895, 2.919, 2.943, 2.966, + & 2.990, 3.013, 3.036, 3.058, 3.081, 3.103, 3.124, 3.146, 3.167, + & 3.188, 3.209, 3.230, 3.250, 3.270, 3.290, 3.310, 3.329, 3.349, + & 3.368, 3.387, 3.405, 3.424, 3.442, 3.460, 3.478, 3.496, 3.513, + & 3.531, 3.548, 3.565, 3.582, 3.599, 3.615, 3.631, 3.648, 3.664, + & 3.680, 3.695, 3.711, 3.726, 3.742, 3.757, 3.772, 3.787, 3.801, + & 3.816, 3.830, 3.845, 3.859, 3.873, 3.887, 3.901, 3.914, 3.928, + & 3.941, 3.955, 3.968, 3.981, 3.994, 4.007, 4.019, 4.032, 4.044, + & 4.057, 4.069, 4.081, 4.093, 4.105, 4.117, 4.129, 4.141, 4.152, + & 4.164, 4.175, 4.186, 4.197, 4.209, 4.220, 4.230, 4.241, 4.252, + & 4.263, 4.273, 4.284, 4.294, 4.304, 4.314, 4.324, 4.335, 4.344, + & 4.354, 4.364, 4.374, 4.383, 4.393, 4.402, 4.412, 4.421, 4.430, + & 4.440, 4.449, 4.458, 4.467, 4.476, 4.484, 4.493, 4.502, 4.510, + & 4.519, 4.527, 4.536, 4.544, 4.553, 4.561, 4.569, 4.577, 4.585, + & 4.593, 4.601, 4.609 + & / + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE KM273 +C *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD. +C THE COMPUTATIONS HAVE BEEN PERFORMED AND THE RESULTS ARE STORED IN +C LOOKUP TABLES. THE IONIC ACTIVITY 'IN' IS INPUT, AND THE ARRAY +C 'BINARR' IS RETURNED WITH THE BINARY COEFFICIENTS. +C +C TEMPERATURE IS 273K +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE KM273 (IONIC, BINARR) +C +C *** Common block definition +C + COMMON /KMC273/ + &BNC01M( 561),BNC02M( 561),BNC03M( 561),BNC04M( 561), + &BNC05M( 561),BNC06M( 561),BNC07M( 561),BNC08M( 561), + &BNC09M( 561),BNC10M( 561),BNC11M( 561),BNC12M( 561), + &BNC13M( 561),BNC14M( 561),BNC15M( 561),BNC16M( 561), + &BNC17M( 561),BNC18M( 561),BNC19M( 561),BNC20M( 561), + &BNC21M( 561),BNC22M( 561),BNC23M( 561) + REAL Binarr (23), Ionic +C +C *** Find position in arrays for bincoef +C + IF (Ionic.LE. 0.200000E+02) THEN + ipos = MIN(NINT( 0.200000E+02*Ionic) + 1, 400) + ELSE + ipos = 400+NINT( 0.200000E+01*Ionic- 0.400000E+02) + ENDIF + ipos = min(ipos, 561) +C +C *** Assign values to return array +C + Binarr(01) = BNC01M(ipos) + Binarr(02) = BNC02M(ipos) + Binarr(03) = BNC03M(ipos) + Binarr(04) = BNC04M(ipos) + Binarr(05) = BNC05M(ipos) + Binarr(06) = BNC06M(ipos) + Binarr(07) = BNC07M(ipos) + Binarr(08) = BNC08M(ipos) + Binarr(09) = BNC09M(ipos) + Binarr(10) = BNC10M(ipos) + Binarr(11) = BNC11M(ipos) + Binarr(12) = BNC12M(ipos) + Binarr(13) = BNC13M(ipos) + Binarr(14) = BNC14M(ipos) + Binarr(15) = BNC15M(ipos) + Binarr(16) = BNC16M(ipos) + Binarr(17) = BNC17M(ipos) + Binarr(18) = BNC18M(ipos) + Binarr(19) = BNC19M(ipos) + Binarr(20) = BNC20M(ipos) + Binarr(21) = BNC21M(ipos) + Binarr(22) = BNC22M(ipos) + Binarr(23) = BNC23M(ipos) +C +C *** Return point ; End of subroutine +C + RETURN + END + + + BLOCK DATA KMCF273 +C +C *** Common block definition +C + COMMON /KMC273/ + &BNC01M( 561),BNC02M( 561),BNC03M( 561),BNC04M( 561), + &BNC05M( 561),BNC06M( 561),BNC07M( 561),BNC08M( 561), + &BNC09M( 561),BNC10M( 561),BNC11M( 561),BNC12M( 561), + &BNC13M( 561),BNC14M( 561),BNC15M( 561),BNC16M( 561), + &BNC17M( 561),BNC18M( 561),BNC19M( 561),BNC20M( 561), + &BNC21M( 561),BNC22M( 561),BNC23M( 561) + +C +C *** NaCl +C + DATA BNC01M/ + &-0.046,-0.097,-0.119,-0.134,-0.145,-0.153,-0.160,-0.165,-0.169, + &-0.173,-0.176,-0.178,-0.180,-0.181,-0.182,-0.183,-0.184,-0.184, + &-0.185,-0.185,-0.185,-0.185,-0.184,-0.184,-0.183,-0.183,-0.182, + &-0.181,-0.181,-0.180,-0.179,-0.178,-0.177,-0.176,-0.174,-0.173, + &-0.172,-0.171,-0.170,-0.168,-0.167,-0.166,-0.164,-0.163,-0.162, + &-0.160,-0.159,-0.157,-0.156,-0.155,-0.153,-0.152,-0.150,-0.149, + &-0.147,-0.146,-0.144,-0.143,-0.141,-0.140,-0.138,-0.137,-0.135, + &-0.134,-0.132,-0.131,-0.129,-0.128,-0.126,-0.124,-0.123,-0.121, + &-0.120,-0.118,-0.116,-0.115,-0.113,-0.112,-0.110,-0.108,-0.107, + &-0.105,-0.103,-0.101,-0.100,-0.098,-0.096,-0.094,-0.093,-0.091, + &-0.089,-0.087,-0.085,-0.083,-0.081,-0.080,-0.078,-0.076,-0.074, + &-0.072,-0.070,-0.068,-0.066,-0.064,-0.062,-0.060,-0.058,-0.056, + &-0.054,-0.052,-0.050,-0.048,-0.046,-0.044,-0.042,-0.039,-0.037, + &-0.035,-0.033,-0.031,-0.029,-0.027,-0.025,-0.023,-0.021,-0.018, + &-0.016,-0.014,-0.012,-0.010,-0.008,-0.006,-0.004,-0.002, 0.001, + & 0.003, 0.005, 0.007, 0.009, 0.011, 0.013, 0.015, 0.017, 0.019, + & 0.022, 0.024, 0.026, 0.028, 0.030, 0.032, 0.034, 0.036, 0.038, + & 0.040, 0.042, 0.045, 0.047, 0.049, 0.051, 0.053, 0.055, 0.057, + & 0.059, 0.061, 0.063, 0.065, 0.067, 0.069, 0.071, 0.073, 0.075, + & 0.078, 0.080, 0.082, 0.084, 0.086, 0.088, 0.090, 0.092, 0.094, + & 0.096, 0.098, 0.100, 0.102, 0.104, 0.106, 0.108, 0.110, 0.112, + & 0.114, 0.116, 0.118, 0.120, 0.122, 0.124, 0.126, 0.128, 0.130, + & 0.132, 0.134, 0.136, 0.138, 0.140, 0.142, 0.143, 0.145, 0.147, + & 0.149, 0.151, 0.153, 0.155, 0.157, 0.159, 0.161, 0.163, 0.165, + & 0.167, 0.169, 0.171, 0.172, 0.174, 0.176, 0.178, 0.180, 0.182, + & 0.184, 0.186, 0.188, 0.190, 0.191, 0.193, 0.195, 0.197, 0.199, + & 0.201, 0.203, 0.205, 0.206, 0.208, 0.210, 0.212, 0.214, 0.216, + & 0.218, 0.219, 0.221, 0.223, 0.225, 0.227, 0.229, 0.230, 0.232, + & 0.234, 0.236, 0.238, 0.239, 0.241, 0.243, 0.245, 0.247, 0.248, + & 0.250, 0.252, 0.254, 0.256, 0.257, 0.259, 0.261, 0.263, 0.265, + & 0.266, 0.268, 0.270, 0.272, 0.273, 0.275, 0.277, 0.279, 0.280, + & 0.282, 0.284, 0.286, 0.287, 0.289, 0.291, 0.292, 0.294, 0.296, + & 0.298, 0.299, 0.301, 0.303, 0.305, 0.306, 0.308, 0.310, 0.311, + & 0.313, 0.315, 0.316, 0.318, 0.320, 0.321, 0.323, 0.325, 0.326, + & 0.328, 0.330, 0.331, 0.333, 0.335, 0.336, 0.338, 0.340, 0.341, + & 0.343, 0.345, 0.346, 0.348, 0.350, 0.351, 0.353, 0.355, 0.356, + & 0.358, 0.359, 0.361, 0.363, 0.364, 0.366, 0.367, 0.369, 0.371, + & 0.372, 0.374, 0.375, 0.377, 0.379, 0.380, 0.382, 0.383, 0.385, + & 0.387, 0.388, 0.390, 0.391, 0.393, 0.394, 0.396, 0.398, 0.399, + & 0.401, 0.402, 0.404, 0.405, 0.407, 0.408, 0.410, 0.412, 0.413, + & 0.415, 0.416, 0.418, 0.419, 0.421, 0.422, 0.424, 0.425, 0.427, + & 0.428, 0.430, 0.431, 0.433, 0.434, 0.436, 0.437, 0.439, 0.440, + & 0.442, 0.443, 0.445, 0.446, 0.448, 0.449, 0.451, 0.452, 0.454, + & 0.455, 0.457, 0.458, 0.460, 0.461, 0.463, 0.464, 0.465, 0.467, + & 0.468, 0.470, 0.471, 0.473, 0.488, 0.502, 0.516, 0.530, 0.544, + & 0.557, 0.570, 0.583, 0.596, 0.608, 0.621, 0.633, 0.645, 0.657, + & 0.669, 0.680, 0.692, 0.703, 0.714, 0.725, 0.736, 0.747, 0.758, + & 0.768, 0.778, 0.789, 0.799, 0.809, 0.819, 0.828, 0.838, 0.847, + & 0.857, 0.866, 0.875, 0.884, 0.893, 0.902, 0.911, 0.920, 0.928, + & 0.937, 0.945, 0.954, 0.962, 0.970, 0.978, 0.986, 0.994, 1.002, + & 1.010, 1.017, 1.025, 1.032, 1.040, 1.047, 1.054, 1.062, 1.069, + & 1.076, 1.083, 1.090, 1.097, 1.103, 1.110, 1.117, 1.124, 1.130, + & 1.137, 1.143, 1.149, 1.156, 1.162, 1.168, 1.174, 1.181, 1.187, + & 1.193, 1.199, 1.205, 1.210, 1.216, 1.222, 1.228, 1.233, 1.239, + & 1.245, 1.250, 1.255, 1.261, 1.266, 1.272, 1.277, 1.282, 1.287, + & 1.293, 1.298, 1.303, 1.308, 1.313, 1.318, 1.323, 1.328, 1.333, + & 1.337, 1.342, 1.347, 1.352, 1.356, 1.361, 1.366, 1.370, 1.375, + & 1.379, 1.384, 1.388, 1.392, 1.397, 1.401, 1.406, 1.410, 1.414, + & 1.418, 1.422, 1.427, 1.431, 1.435, 1.439, 1.443, 1.447, 1.451, + & 1.455, 1.459, 1.463, 1.467, 1.470, 1.474, 1.478, 1.482, 1.486, + & 1.489, 1.493, 1.497, 1.500, 1.504, 1.508, 1.511, 1.515, 1.518, + & 1.522, 1.525, 1.529, 1.532, 1.536, 1.539, 1.542, 1.546, 1.549, + & 1.552, 1.556, 1.559 + & / +C +C *** Na2SO4 +C + DATA BNC02M/ + &-0.096,-0.208,-0.264,-0.304,-0.335,-0.361,-0.383,-0.403,-0.420, + &-0.436,-0.450,-0.464,-0.476,-0.487,-0.498,-0.508,-0.517,-0.526, + &-0.535,-0.543,-0.551,-0.558,-0.566,-0.572,-0.579,-0.586,-0.592, + &-0.598,-0.603,-0.609,-0.614,-0.620,-0.625,-0.630,-0.635,-0.639, + &-0.644,-0.649,-0.653,-0.657,-0.661,-0.666,-0.670,-0.674,-0.677, + &-0.681,-0.685,-0.689,-0.692,-0.696,-0.699,-0.702,-0.706,-0.709, + 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1.768, 1.777, + & 1.786, 1.794, 1.803, 1.812, 1.820, 1.829, 1.838, 1.846, 1.855, + & 1.863, 1.872, 1.880, 1.889, 1.897, 1.906, 1.914, 1.923, 1.931, + & 1.940, 1.948, 1.956, 1.965, 1.973, 1.981, 1.990, 1.998, 2.006, + & 2.015, 2.023, 2.031, 2.039, 2.047, 2.056, 2.064, 2.072, 2.080, + & 2.088, 2.096, 2.104, 2.112, 2.120, 2.128, 2.136, 2.144, 2.152, + & 2.160, 2.168, 2.176, 2.184, 2.192, 2.200, 2.207, 2.215, 2.223, + & 2.231, 2.239, 2.246, 2.254, 2.262, 2.270, 2.277, 2.285, 2.293, + & 2.300, 2.308, 2.316, 2.323, 2.331, 2.339, 2.346, 2.354, 2.361, + & 2.369, 2.376, 2.384, 2.391, 2.399, 2.406, 2.414, 2.421, 2.428, + & 2.436, 2.443, 2.451, 2.458, 2.465, 2.473, 2.480, 2.487, 2.494, + & 2.502, 2.509, 2.516, 2.523, 2.531, 2.538, 2.545, 2.552, 2.559, + & 2.566, 2.574, 2.581, 2.588, 2.595, 2.602, 2.609, 2.616, 2.623, + & 2.630, 2.637, 2.644, 2.651, 2.658, 2.665, 2.672, 2.679, 2.686, + & 2.693, 2.700, 2.707, 2.713, 2.720, 2.727, 2.734, 2.741, 2.748, + & 2.754, 2.761, 2.768, 2.775, 2.781, 2.788, 2.795, 2.802, 2.808, + & 2.815, 2.822, 2.828, 2.835, 2.842, 2.848, 2.855, 2.862, 2.868, + & 2.875, 2.881, 2.888, 2.894, 2.901, 2.907, 2.914, 2.920, 2.927, + & 2.933, 2.940, 2.946, 2.953, 2.959, 2.966, 2.972, 2.978, 2.985, + & 2.991, 2.998, 3.004, 3.010, 3.017, 3.023, 3.029, 3.036, 3.042, + & 3.048, 3.054, 3.061, 3.067, 3.134, 3.195, 3.254, 3.313, 3.371, + & 3.428, 3.485, 3.540, 3.595, 3.648, 3.701, 3.754, 3.805, 3.856, + & 3.906, 3.955, 4.004, 4.052, 4.100, 4.147, 4.193, 4.239, 4.284, + & 4.328, 4.372, 4.416, 4.459, 4.501, 4.543, 4.585, 4.626, 4.666, + & 4.707, 4.746, 4.786, 4.824, 4.863, 4.901, 4.938, 4.976, 5.013, + & 5.049, 5.085, 5.121, 5.156, 5.191, 5.226, 5.260, 5.294, 5.328, + & 5.361, 5.395, 5.427, 5.460, 5.492, 5.524, 5.555, 5.587, 5.618, + & 5.649, 5.679, 5.709, 5.739, 5.769, 5.799, 5.828, 5.857, 5.886, + & 5.914, 5.942, 5.971, 5.998, 6.026, 6.053, 6.081, 6.108, 6.134, + & 6.161, 6.187, 6.214, 6.240, 6.265, 6.291, 6.316, 6.342, 6.367, + & 6.392, 6.416, 6.441, 6.465, 6.489, 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&-0.212,-0.210,-0.208,-0.207,-0.205,-0.203,-0.201,-0.199,-0.197, + &-0.195,-0.192,-0.190,-0.188,-0.186,-0.183,-0.181,-0.179,-0.176, + &-0.174,-0.171,-0.169,-0.166,-0.164,-0.161,-0.159,-0.156,-0.153, + &-0.151,-0.148,-0.145,-0.143,-0.140,-0.137,-0.134,-0.131,-0.128, + &-0.125,-0.122,-0.120,-0.117,-0.114,-0.110,-0.107,-0.104,-0.101, + &-0.098,-0.095,-0.092,-0.089,-0.085,-0.082,-0.079,-0.076,-0.073, + &-0.069,-0.066,-0.063,-0.060,-0.056,-0.053,-0.050,-0.046,-0.043, + &-0.040,-0.036,-0.033,-0.030,-0.026,-0.023,-0.020,-0.016,-0.013, + &-0.010,-0.006,-0.003, 0.000, 0.004, 0.007, 0.010, 0.014, 0.017, + & 0.020, 0.024, 0.027, 0.030, 0.034, 0.037, 0.040, 0.043, 0.047, + & 0.050, 0.053, 0.056, 0.060, 0.063, 0.066, 0.069, 0.073, 0.076, + & 0.079, 0.082, 0.086, 0.089, 0.092, 0.095, 0.098, 0.101, 0.105, + & 0.108, 0.111, 0.114, 0.117, 0.120, 0.123, 0.127, 0.130, 0.133, + & 0.136, 0.139, 0.142, 0.145, 0.148, 0.151, 0.154, 0.157, 0.160, + & 0.163, 0.166, 0.170, 0.173, 0.176, 0.179, 0.182, 0.184, 0.187, + & 0.190, 0.193, 0.196, 0.199, 0.202, 0.205, 0.208, 0.211, 0.214, + & 0.217, 0.220, 0.223, 0.226, 0.228, 0.231, 0.234, 0.237, 0.240, + & 0.243, 0.246, 0.248, 0.251, 0.254, 0.257, 0.260, 0.262, 0.265, + & 0.268, 0.271, 0.274, 0.276, 0.279, 0.282, 0.285, 0.287, 0.290, + & 0.293, 0.296, 0.298, 0.301, 0.304, 0.306, 0.309, 0.312, 0.315, + & 0.317, 0.320, 0.323, 0.325, 0.328, 0.330, 0.333, 0.336, 0.338, + & 0.341, 0.344, 0.346, 0.349, 0.351, 0.354, 0.357, 0.359, 0.362, + & 0.364, 0.367, 0.369, 0.372, 0.375, 0.377, 0.380, 0.382, 0.385, + & 0.387, 0.390, 0.392, 0.395, 0.397, 0.400, 0.402, 0.405, 0.407, + & 0.410, 0.412, 0.415, 0.417, 0.419, 0.422, 0.424, 0.427, 0.429, + & 0.432, 0.434, 0.437, 0.439, 0.441, 0.444, 0.446, 0.449, 0.451, + & 0.453, 0.456, 0.458, 0.460, 0.463, 0.465, 0.467, 0.470, 0.472, + & 0.474, 0.477, 0.479, 0.481, 0.484, 0.486, 0.488, 0.491, 0.493, + & 0.495, 0.498, 0.500, 0.502, 0.504, 0.507, 0.509, 0.511, 0.513, + & 0.516, 0.518, 0.520, 0.522, 0.525, 0.527, 0.529, 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0.113, + & 0.115, 0.118, 0.121, 0.123, 0.126, 0.128, 0.131, 0.133, 0.136, + & 0.138, 0.141, 0.143, 0.146, 0.148, 0.151, 0.154, 0.156, 0.159, + & 0.161, 0.164, 0.166, 0.169, 0.171, 0.174, 0.176, 0.179, 0.181, + & 0.184, 0.186, 0.189, 0.191, 0.193, 0.196, 0.198, 0.201, 0.203, + & 0.206, 0.208, 0.211, 0.213, 0.216, 0.218, 0.220, 0.223, 0.225, + & 0.228, 0.230, 0.232, 0.235, 0.237, 0.240, 0.242, 0.245, 0.247, + & 0.249, 0.252, 0.254, 0.256, 0.259, 0.261, 0.264, 0.266, 0.268, + & 0.271, 0.273, 0.275, 0.278, 0.280, 0.282, 0.285, 0.287, 0.289, + & 0.292, 0.294, 0.296, 0.299, 0.301, 0.303, 0.306, 0.308, 0.310, + & 0.312, 0.315, 0.317, 0.319, 0.322, 0.324, 0.326, 0.328, 0.331, + & 0.333, 0.335, 0.337, 0.340, 0.342, 0.344, 0.346, 0.349, 0.351, + & 0.353, 0.355, 0.357, 0.360, 0.362, 0.364, 0.366, 0.369, 0.371, + & 0.373, 0.375, 0.377, 0.379, 0.382, 0.384, 0.386, 0.388, 0.390, + & 0.393, 0.395, 0.397, 0.399, 0.401, 0.403, 0.405, 0.408, 0.410, + & 0.412, 0.414, 0.416, 0.418, 0.420, 0.422, 0.425, 0.427, 0.429, + & 0.431, 0.433, 0.435, 0.437, 0.439, 0.441, 0.443, 0.445, 0.448, + & 0.450, 0.452, 0.454, 0.456, 0.458, 0.460, 0.462, 0.464, 0.466, + & 0.468, 0.470, 0.472, 0.474, 0.476, 0.478, 0.480, 0.482, 0.484, + & 0.486, 0.488, 0.490, 0.492, 0.494, 0.496, 0.498, 0.500, 0.502, + & 0.504, 0.506, 0.508, 0.510, 0.512, 0.514, 0.516, 0.518, 0.520, + & 0.522, 0.524, 0.526, 0.528, 0.530, 0.532, 0.534, 0.536, 0.537, + & 0.539, 0.541, 0.543, 0.545, 0.547, 0.549, 0.551, 0.553, 0.555, + & 0.557, 0.558, 0.560, 0.562, 0.564, 0.566, 0.568, 0.570, 0.572, + & 0.574, 0.575, 0.577, 0.579, 0.581, 0.583, 0.585, 0.587, 0.588, + & 0.590, 0.592, 0.594, 0.596, 0.598, 0.599, 0.601, 0.603, 0.605, + & 0.607, 0.609, 0.610, 0.612, 0.614, 0.616, 0.618, 0.619, 0.621, + & 0.623, 0.625, 0.627, 0.628, 0.630, 0.632, 0.634, 0.635, 0.637, + & 0.639, 0.641, 0.643, 0.644, 0.663, 0.680, 0.697, 0.714, 0.730, + & 0.747, 0.763, 0.778, 0.794, 0.809, 0.824, 0.839, 0.854, 0.868, + & 0.883, 0.897, 0.911, 0.924, 0.938, 0.951, 0.965, 0.978, 0.990, + & 1.003, 1.016, 1.028, 1.040, 1.053, 1.065, 1.076, 1.088, 1.100, + & 1.111, 1.122, 1.133, 1.145, 1.155, 1.166, 1.177, 1.188, 1.198, + & 1.208, 1.219, 1.229, 1.239, 1.249, 1.258, 1.268, 1.278, 1.287, + & 1.297, 1.306, 1.315, 1.324, 1.333, 1.342, 1.351, 1.360, 1.369, + & 1.377, 1.386, 1.394, 1.403, 1.411, 1.419, 1.428, 1.436, 1.444, + & 1.452, 1.459, 1.467, 1.475, 1.483, 1.490, 1.498, 1.505, 1.513, + & 1.520, 1.527, 1.535, 1.542, 1.549, 1.556, 1.563, 1.570, 1.577, + & 1.584, 1.590, 1.597, 1.604, 1.610, 1.617, 1.623, 1.630, 1.636, + & 1.643, 1.649, 1.655, 1.661, 1.667, 1.674, 1.680, 1.686, 1.692, + & 1.698, 1.703, 1.709, 1.715, 1.721, 1.727, 1.732, 1.738, 1.744, + & 1.749, 1.755, 1.760, 1.766, 1.771, 1.776, 1.782, 1.787, 1.792, + & 1.797, 1.803, 1.808, 1.813, 1.818, 1.823, 1.828, 1.833, 1.838, + & 1.843, 1.848, 1.853, 1.857, 1.862, 1.867, 1.872, 1.876, 1.881, + & 1.886, 1.890, 1.895, 1.899, 1.904, 1.908, 1.913, 1.917, 1.922, + & 1.926, 1.930, 1.935, 1.939, 1.943, 1.948, 1.952, 1.956, 1.960, + & 1.964, 1.968, 1.973 + & / +C +C *** (H,Cl) +C + DATA BNC11M/ + &-0.045,-0.090,-0.108,-0.119,-0.126,-0.130,-0.133,-0.135,-0.135, + &-0.135,-0.134,-0.133,-0.131,-0.129,-0.126,-0.124,-0.121,-0.117, + &-0.114,-0.110,-0.106,-0.102,-0.098,-0.093,-0.089,-0.084,-0.079, + &-0.075,-0.070,-0.065,-0.059,-0.054,-0.049,-0.044,-0.038,-0.033, + &-0.027,-0.022,-0.016,-0.010,-0.004, 0.001, 0.007, 0.013, 0.019, + & 0.025, 0.031, 0.037, 0.043, 0.049, 0.055, 0.061, 0.067, 0.073, + & 0.079, 0.085, 0.091, 0.098, 0.104, 0.110, 0.116, 0.122, 0.129, + & 0.135, 0.141, 0.147, 0.154, 0.160, 0.166, 0.173, 0.179, 0.185, + & 0.192, 0.198, 0.205, 0.211, 0.218, 0.224, 0.231, 0.238, 0.244, + & 0.251, 0.258, 0.264, 0.271, 0.278, 0.285, 0.292, 0.298, 0.305, + & 0.312, 0.319, 0.326, 0.333, 0.341, 0.348, 0.355, 0.362, 0.369, + & 0.377, 0.384, 0.391, 0.398, 0.406, 0.413, 0.421, 0.428, 0.435, + & 0.443, 0.450, 0.458, 0.465, 0.473, 0.480, 0.488, 0.495, 0.503, + & 0.510, 0.518, 0.526, 0.533, 0.541, 0.548, 0.556, 0.563, 0.571, + & 0.578, 0.586, 0.594, 0.601, 0.609, 0.616, 0.624, 0.631, 0.639, + & 0.646, 0.654, 0.661, 0.669, 0.676, 0.684, 0.691, 0.699, 0.706, + & 0.713, 0.721, 0.728, 0.736, 0.743, 0.750, 0.758, 0.765, 0.772, + & 0.780, 0.787, 0.794, 0.802, 0.809, 0.816, 0.823, 0.831, 0.838, + & 0.845, 0.852, 0.859, 0.867, 0.874, 0.881, 0.888, 0.895, 0.902, + & 0.909, 0.916, 0.924, 0.931, 0.938, 0.945, 0.952, 0.959, 0.966, + & 0.973, 0.980, 0.987, 0.994, 1.000, 1.007, 1.014, 1.021, 1.028, + & 1.035, 1.042, 1.049, 1.055, 1.062, 1.069, 1.076, 1.082, 1.089, + & 1.096, 1.103, 1.109, 1.116, 1.123, 1.129, 1.136, 1.143, 1.149, + & 1.156, 1.163, 1.169, 1.176, 1.182, 1.189, 1.195, 1.202, 1.208, + & 1.215, 1.221, 1.228, 1.234, 1.241, 1.247, 1.254, 1.260, 1.266, + & 1.273, 1.279, 1.286, 1.292, 1.298, 1.305, 1.311, 1.317, 1.323, + & 1.330, 1.336, 1.342, 1.348, 1.355, 1.361, 1.367, 1.373, 1.379, + & 1.386, 1.392, 1.398, 1.404, 1.410, 1.416, 1.422, 1.428, 1.434, + & 1.440, 1.446, 1.452, 1.458, 1.464, 1.470, 1.476, 1.482, 1.488, + & 1.494, 1.500, 1.506, 1.512, 1.518, 1.524, 1.530, 1.535, 1.541, + & 1.547, 1.553, 1.559, 1.564, 1.570, 1.576, 1.582, 1.588, 1.593, + & 1.599, 1.605, 1.610, 1.616, 1.622, 1.628, 1.633, 1.639, 1.644, + & 1.650, 1.656, 1.661, 1.667, 1.672, 1.678, 1.684, 1.689, 1.695, + & 1.700, 1.706, 1.711, 1.717, 1.722, 1.728, 1.733, 1.739, 1.744, + & 1.750, 1.755, 1.760, 1.766, 1.771, 1.777, 1.782, 1.787, 1.793, + & 1.798, 1.803, 1.809, 1.814, 1.819, 1.825, 1.830, 1.835, 1.840, + & 1.846, 1.851, 1.856, 1.861, 1.867, 1.872, 1.877, 1.882, 1.887, + & 1.893, 1.898, 1.903, 1.908, 1.913, 1.918, 1.923, 1.929, 1.934, + & 1.939, 1.944, 1.949, 1.954, 1.959, 1.964, 1.969, 1.974, 1.979, + & 1.984, 1.989, 1.994, 1.999, 2.004, 2.009, 2.014, 2.019, 2.024, + & 2.029, 2.034, 2.039, 2.044, 2.048, 2.053, 2.058, 2.063, 2.068, + & 2.073, 2.078, 2.082, 2.087, 2.092, 2.097, 2.102, 2.107, 2.111, + & 2.116, 2.121, 2.126, 2.130, 2.135, 2.140, 2.145, 2.149, 2.154, + & 2.159, 2.163, 2.168, 2.173, 2.177, 2.182, 2.187, 2.191, 2.196, + & 2.201, 2.205, 2.210, 2.215, 2.264, 2.309, 2.353, 2.396, 2.439, + & 2.481, 2.523, 2.564, 2.604, 2.643, 2.683, 2.721, 2.759, 2.797, + & 2.834, 2.870, 2.906, 2.941, 2.976, 3.011, 3.045, 3.079, 3.112, + & 3.145, 3.177, 3.210, 3.241, 3.273, 3.304, 3.334, 3.364, 3.394, + & 3.424, 3.453, 3.482, 3.511, 3.539, 3.567, 3.595, 3.622, 3.649, + & 3.676, 3.702, 3.729, 3.755, 3.781, 3.806, 3.831, 3.856, 3.881, + & 3.906, 3.930, 3.954, 3.978, 4.002, 4.025, 4.048, 4.071, 4.094, + & 4.117, 4.139, 4.161, 4.183, 4.205, 4.227, 4.248, 4.270, 4.291, + & 4.312, 4.332, 4.353, 4.373, 4.394, 4.414, 4.434, 4.453, 4.473, + & 4.493, 4.512, 4.531, 4.550, 4.569, 4.588, 4.606, 4.625, 4.643, + & 4.661, 4.679, 4.697, 4.715, 4.733, 4.750, 4.768, 4.785, 4.802, + & 4.819, 4.836, 4.853, 4.870, 4.886, 4.903, 4.919, 4.936, 4.952, + & 4.968, 4.984, 5.000, 5.015, 5.031, 5.046, 5.062, 5.077, 5.093, + & 5.108, 5.123, 5.138, 5.153, 5.167, 5.182, 5.197, 5.211, 5.226, + & 5.240, 5.254, 5.268, 5.282, 5.296, 5.310, 5.324, 5.338, 5.352, + & 5.365, 5.379, 5.392, 5.406, 5.419, 5.432, 5.445, 5.458, 5.471, + & 5.484, 5.497, 5.510, 5.523, 5.535, 5.548, 5.560, 5.573, 5.585, + & 5.598, 5.610, 5.622, 5.634, 5.646, 5.658, 5.670, 5.682, 5.694, + & 5.706, 5.717, 5.729 + & / +C +C *** NaHSO4 +C + DATA BNC12M/ + &-0.046,-0.096,-0.118,-0.132,-0.143,-0.151,-0.158,-0.163,-0.167, + &-0.170,-0.173,-0.175,-0.177,-0.178,-0.179,-0.180,-0.180,-0.180, + &-0.180,-0.180,-0.179,-0.179,-0.178,-0.177,-0.176,-0.174,-0.173, + &-0.171,-0.170,-0.168,-0.166,-0.164,-0.162,-0.159,-0.157,-0.155, + &-0.152,-0.150,-0.147,-0.144,-0.142,-0.139,-0.136,-0.133,-0.130, + &-0.127,-0.124,-0.120,-0.117,-0.114,-0.110,-0.107,-0.104,-0.100, + &-0.097,-0.093,-0.090,-0.086,-0.082,-0.079,-0.075,-0.071,-0.067, + &-0.064,-0.060,-0.056,-0.052,-0.048,-0.044,-0.040,-0.036,-0.032, + &-0.028,-0.024,-0.020,-0.015,-0.011,-0.007,-0.003, 0.002, 0.006, + & 0.010, 0.015, 0.019, 0.024, 0.028, 0.033, 0.037, 0.042, 0.046, + & 0.051, 0.056, 0.060, 0.065, 0.070, 0.075, 0.079, 0.084, 0.089, + & 0.094, 0.099, 0.104, 0.109, 0.114, 0.119, 0.124, 0.129, 0.134, + & 0.139, 0.144, 0.149, 0.154, 0.159, 0.164, 0.169, 0.174, 0.179, + & 0.184, 0.189, 0.195, 0.200, 0.205, 0.210, 0.215, 0.220, 0.225, + & 0.230, 0.236, 0.241, 0.246, 0.251, 0.256, 0.261, 0.266, 0.271, + & 0.276, 0.281, 0.286, 0.291, 0.297, 0.302, 0.307, 0.312, 0.317, + & 0.322, 0.327, 0.332, 0.337, 0.342, 0.347, 0.352, 0.357, 0.361, + & 0.366, 0.371, 0.376, 0.381, 0.386, 0.391, 0.396, 0.401, 0.406, + & 0.410, 0.415, 0.420, 0.425, 0.430, 0.434, 0.439, 0.444, 0.449, + & 0.454, 0.458, 0.463, 0.468, 0.473, 0.477, 0.482, 0.487, 0.491, + & 0.496, 0.501, 0.505, 0.510, 0.515, 0.519, 0.524, 0.529, 0.533, + & 0.538, 0.542, 0.547, 0.551, 0.556, 0.560, 0.565, 0.570, 0.574, + & 0.579, 0.583, 0.588, 0.592, 0.596, 0.601, 0.605, 0.610, 0.614, + & 0.619, 0.623, 0.627, 0.632, 0.636, 0.641, 0.645, 0.649, 0.654, + & 0.658, 0.662, 0.667, 0.671, 0.675, 0.680, 0.684, 0.688, 0.692, + & 0.697, 0.701, 0.705, 0.709, 0.714, 0.718, 0.722, 0.726, 0.730, + & 0.735, 0.739, 0.743, 0.747, 0.751, 0.755, 0.759, 0.764, 0.768, + & 0.772, 0.776, 0.780, 0.784, 0.788, 0.792, 0.796, 0.800, 0.804, + & 0.808, 0.812, 0.816, 0.820, 0.824, 0.828, 0.832, 0.836, 0.840, + & 0.844, 0.848, 0.852, 0.856, 0.860, 0.864, 0.868, 0.872, 0.875, + & 0.879, 0.883, 0.887, 0.891, 0.895, 0.899, 0.902, 0.906, 0.910, + & 0.914, 0.918, 0.922, 0.925, 0.929, 0.933, 0.937, 0.940, 0.944, + & 0.948, 0.952, 0.955, 0.959, 0.963, 0.967, 0.970, 0.974, 0.978, + & 0.981, 0.985, 0.989, 0.992, 0.996, 1.000, 1.003, 1.007, 1.011, + & 1.014, 1.018, 1.022, 1.025, 1.029, 1.032, 1.036, 1.040, 1.043, + & 1.047, 1.050, 1.054, 1.057, 1.061, 1.064, 1.068, 1.071, 1.075, + & 1.079, 1.082, 1.086, 1.089, 1.092, 1.096, 1.099, 1.103, 1.106, + & 1.110, 1.113, 1.117, 1.120, 1.124, 1.127, 1.130, 1.134, 1.137, + & 1.141, 1.144, 1.147, 1.151, 1.154, 1.158, 1.161, 1.164, 1.168, + & 1.171, 1.174, 1.178, 1.181, 1.184, 1.188, 1.191, 1.194, 1.198, + & 1.201, 1.204, 1.207, 1.211, 1.214, 1.217, 1.220, 1.224, 1.227, + & 1.230, 1.233, 1.237, 1.240, 1.243, 1.246, 1.250, 1.253, 1.256, + & 1.259, 1.262, 1.266, 1.269, 1.272, 1.275, 1.278, 1.281, 1.285, + & 1.288, 1.291, 1.294, 1.297, 1.300, 1.303, 1.306, 1.310, 1.313, + & 1.316, 1.319, 1.322, 1.325, 1.358, 1.388, 1.418, 1.447, 1.476, + & 1.504, 1.532, 1.559, 1.586, 1.613, 1.639, 1.665, 1.691, 1.716, + & 1.741, 1.766, 1.790, 1.814, 1.838, 1.861, 1.884, 1.907, 1.929, + & 1.951, 1.973, 1.995, 2.016, 2.037, 2.058, 2.079, 2.099, 2.120, + & 2.140, 2.159, 2.179, 2.198, 2.217, 2.236, 2.255, 2.274, 2.292, + & 2.310, 2.328, 2.346, 2.363, 2.381, 2.398, 2.415, 2.432, 2.449, + & 2.465, 2.482, 2.498, 2.514, 2.530, 2.546, 2.562, 2.577, 2.592, + & 2.608, 2.623, 2.638, 2.653, 2.667, 2.682, 2.697, 2.711, 2.725, + & 2.739, 2.753, 2.767, 2.781, 2.795, 2.808, 2.822, 2.835, 2.848, + & 2.861, 2.874, 2.887, 2.900, 2.913, 2.925, 2.938, 2.950, 2.963, + & 2.975, 2.987, 2.999, 3.011, 3.023, 3.035, 3.046, 3.058, 3.069, + & 3.081, 3.092, 3.104, 3.115, 3.126, 3.137, 3.148, 3.159, 3.170, + & 3.180, 3.191, 3.202, 3.212, 3.223, 3.233, 3.244, 3.254, 3.264, + & 3.274, 3.284, 3.294, 3.304, 3.314, 3.324, 3.334, 3.343, 3.353, + & 3.363, 3.372, 3.382, 3.391, 3.400, 3.410, 3.419, 3.428, 3.437, + & 3.446, 3.455, 3.464, 3.473, 3.482, 3.491, 3.499, 3.508, 3.517, + & 3.525, 3.534, 3.542, 3.551, 3.559, 3.568, 3.576, 3.584, 3.592, + & 3.601, 3.609, 3.617, 3.625, 3.633, 3.641, 3.649, 3.657, 3.664, + & 3.672, 3.680, 3.688 + & / +C +C *** (NH4)3H(SO4)2 +C + DATA BNC13M/ + &-0.076,-0.165,-0.209,-0.240,-0.264,-0.284,-0.301,-0.316,-0.329, + &-0.341,-0.352,-0.362,-0.371,-0.379,-0.387,-0.394,-0.401,-0.408, + &-0.414,-0.420,-0.425,-0.430,-0.435,-0.440,-0.444,-0.449,-0.453, + &-0.457,-0.460,-0.464,-0.467,-0.471,-0.474,-0.477,-0.480,-0.483, + &-0.485,-0.488,-0.490,-0.493,-0.495,-0.497,-0.499,-0.501,-0.503, + &-0.505,-0.507,-0.509,-0.510,-0.512,-0.514,-0.515,-0.516,-0.518, + 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&-2.040,-2.046,-2.052,-2.058,-2.064,-2.069,-2.075,-2.081,-2.087, + &-2.093,-2.099,-2.104,-2.110,-2.116,-2.122,-2.128,-2.133,-2.139, + &-2.145,-2.151,-2.157,-2.162,-2.168,-2.174,-2.180,-2.185,-2.191, + &-2.197,-2.202,-2.208,-2.214,-2.220,-2.225,-2.231,-2.237,-2.242, + &-2.248,-2.254,-2.260,-2.265,-2.271,-2.277,-2.282,-2.288,-2.294, + &-2.299,-2.305,-2.311,-2.316,-2.322,-2.328,-2.333,-2.339,-2.345, + &-2.350,-2.356,-2.361,-2.367,-2.373,-2.378,-2.384,-2.390,-2.395, + &-2.401,-2.407,-2.412,-2.418,-2.423,-2.429,-2.435,-2.440,-2.446, + &-2.452,-2.457,-2.463,-2.468,-2.474,-2.480,-2.485,-2.491,-2.496, + &-2.502,-2.508,-2.513,-2.519,-2.524,-2.530,-2.536,-2.541,-2.547, + &-2.552,-2.558,-2.564,-2.569,-2.575,-2.580,-2.586,-2.592,-2.597, + &-2.603,-2.608,-2.614,-2.620,-2.625,-2.631,-2.636,-2.642,-2.647, + &-2.653,-2.659,-2.664,-2.670,-2.675,-2.681,-2.686,-2.692,-2.698, + &-2.703,-2.709,-2.714 + & / +C +C *** MGNO32 +C + DATA BNC22M/ + &-0.093,-0.193,-0.238,-0.268,-0.289,-0.305,-0.318,-0.328,-0.336, + &-0.343,-0.348,-0.352,-0.356,-0.359,-0.361,-0.362,-0.364,-0.364, + &-0.364,-0.364,-0.364,-0.364,-0.363,-0.362,-0.360,-0.359,-0.357, + &-0.355,-0.354,-0.352,-0.349,-0.347,-0.345,-0.342,-0.340,-0.337, + &-0.335,-0.332,-0.329,-0.326,-0.324,-0.321,-0.318,-0.315,-0.312, + &-0.309,-0.306,-0.303,-0.300,-0.297,-0.294,-0.290,-0.287,-0.284, + &-0.281,-0.278,-0.275,-0.271,-0.268,-0.265,-0.262,-0.258,-0.255, + &-0.252,-0.249,-0.245,-0.242,-0.239,-0.235,-0.232,-0.229,-0.225, + &-0.222,-0.218,-0.215,-0.211,-0.208,-0.204,-0.201,-0.197,-0.194, + &-0.190,-0.186,-0.183,-0.179,-0.175,-0.172,-0.168,-0.164,-0.160, + &-0.156,-0.152,-0.148,-0.144,-0.140,-0.136,-0.132,-0.128,-0.124, + &-0.120,-0.116,-0.112,-0.107,-0.103,-0.099,-0.095,-0.090,-0.086, + &-0.082,-0.078,-0.073,-0.069,-0.065,-0.060,-0.056,-0.051,-0.047, + &-0.043,-0.038,-0.034,-0.029,-0.025,-0.020,-0.016,-0.011,-0.007, + &-0.003, 0.002, 0.006, 0.011, 0.015, 0.020, 0.024, 0.029, 0.033, + & 0.038, 0.042, 0.046, 0.051, 0.055, 0.060, 0.064, 0.069, 0.073, + & 0.078, 0.082, 0.086, 0.091, 0.095, 0.100, 0.104, 0.109, 0.113, + & 0.117, 0.122, 0.126, 0.130, 0.135, 0.139, 0.144, 0.148, 0.152, + & 0.157, 0.161, 0.165, 0.170, 0.174, 0.178, 0.183, 0.187, 0.191, + & 0.196, 0.200, 0.204, 0.209, 0.213, 0.217, 0.221, 0.226, 0.230, + & 0.234, 0.239, 0.243, 0.247, 0.251, 0.256, 0.260, 0.264, 0.268, + & 0.272, 0.277, 0.281, 0.285, 0.289, 0.293, 0.298, 0.302, 0.306, + & 0.310, 0.314, 0.318, 0.323, 0.327, 0.331, 0.335, 0.339, 0.343, + & 0.347, 0.351, 0.355, 0.360, 0.364, 0.368, 0.372, 0.376, 0.380, + & 0.384, 0.388, 0.392, 0.396, 0.400, 0.404, 0.408, 0.412, 0.416, + & 0.420, 0.424, 0.428, 0.432, 0.436, 0.440, 0.444, 0.448, 0.452, + & 0.456, 0.460, 0.464, 0.468, 0.472, 0.475, 0.479, 0.483, 0.487, + & 0.491, 0.495, 0.499, 0.503, 0.507, 0.510, 0.514, 0.518, 0.522, + & 0.526, 0.530, 0.533, 0.537, 0.541, 0.545, 0.549, 0.552, 0.556, + & 0.560, 0.564, 0.568, 0.571, 0.575, 0.579, 0.583, 0.586, 0.590, + & 0.594, 0.598, 0.601, 0.605, 0.609, 0.612, 0.616, 0.620, 0.623, + & 0.627, 0.631, 0.634, 0.638, 0.642, 0.645, 0.649, 0.653, 0.656, + & 0.660, 0.664, 0.667, 0.671, 0.674, 0.678, 0.682, 0.685, 0.689, + & 0.692, 0.696, 0.699, 0.703, 0.707, 0.710, 0.714, 0.717, 0.721, + & 0.724, 0.728, 0.731, 0.735, 0.738, 0.742, 0.745, 0.749, 0.752, + & 0.756, 0.759, 0.763, 0.766, 0.769, 0.773, 0.776, 0.780, 0.783, + & 0.787, 0.790, 0.793, 0.797, 0.800, 0.804, 0.807, 0.810, 0.814, + & 0.817, 0.821, 0.824, 0.827, 0.831, 0.834, 0.837, 0.841, 0.844, + & 0.847, 0.851, 0.854, 0.857, 0.861, 0.864, 0.867, 0.870, 0.874, + & 0.877, 0.880, 0.884, 0.887, 0.890, 0.893, 0.897, 0.900, 0.903, + & 0.906, 0.910, 0.913, 0.916, 0.919, 0.922, 0.926, 0.929, 0.932, + & 0.935, 0.938, 0.942, 0.945, 0.948, 0.951, 0.954, 0.957, 0.961, + & 0.964, 0.967, 0.970, 0.973, 0.976, 0.979, 0.983, 0.986, 0.989, + & 0.992, 0.995, 0.998, 1.001, 1.004, 1.007, 1.010, 1.013, 1.016, + & 1.020, 1.023, 1.026, 1.029, 1.061, 1.091, 1.120, 1.149, 1.178, + & 1.206, 1.233, 1.261, 1.288, 1.314, 1.340, 1.366, 1.391, 1.417, + & 1.441, 1.466, 1.490, 1.514, 1.537, 1.560, 1.583, 1.606, 1.628, + & 1.650, 1.672, 1.694, 1.715, 1.736, 1.757, 1.777, 1.797, 1.817, + & 1.837, 1.857, 1.876, 1.895, 1.914, 1.933, 1.951, 1.970, 1.988, + & 2.006, 2.023, 2.041, 2.058, 2.075, 2.092, 2.109, 2.126, 2.142, + & 2.159, 2.175, 2.191, 2.207, 2.222, 2.238, 2.253, 2.268, 2.283, + & 2.298, 2.313, 2.328, 2.342, 2.357, 2.371, 2.385, 2.399, 2.413, + & 2.426, 2.440, 2.453, 2.467, 2.480, 2.493, 2.506, 2.519, 2.532, + & 2.545, 2.557, 2.570, 2.582, 2.594, 2.606, 2.618, 2.630, 2.642, + & 2.654, 2.666, 2.677, 2.689, 2.700, 2.711, 2.722, 2.733, 2.744, + & 2.755, 2.766, 2.777, 2.788, 2.798, 2.809, 2.819, 2.829, 2.840, + & 2.850, 2.860, 2.870, 2.880, 2.890, 2.900, 2.909, 2.919, 2.929, + & 2.938, 2.948, 2.957, 2.966, 2.976, 2.985, 2.994, 3.003, 3.012, + & 3.021, 3.030, 3.039, 3.047, 3.056, 3.065, 3.073, 3.082, 3.090, + & 3.099, 3.107, 3.115, 3.123, 3.132, 3.140, 3.148, 3.156, 3.164, + & 3.172, 3.179, 3.187, 3.195, 3.203, 3.210, 3.218, 3.225, 3.233, + & 3.240, 3.248, 3.255, 3.262, 3.270, 3.277, 3.284, 3.291, 3.298, + & 3.305, 3.312, 3.319 + & / +C +C *** MGCL2 +C + DATA BNC23M/ + &-0.092,-0.190,-0.233,-0.261,-0.280,-0.295,-0.306,-0.314,-0.321, + &-0.326,-0.330,-0.333,-0.335,-0.336,-0.336,-0.336,-0.336,-0.335, + &-0.334,-0.332,-0.330,-0.328,-0.326,-0.323,-0.320,-0.317,-0.314, + &-0.311,-0.308,-0.304,-0.300,-0.297,-0.293,-0.289,-0.285,-0.281, + &-0.277,-0.272,-0.268,-0.264,-0.259,-0.255,-0.251,-0.246,-0.242, + &-0.237,-0.233,-0.228,-0.224,-0.219,-0.215,-0.210,-0.205,-0.201, + &-0.196,-0.192,-0.187,-0.182,-0.178,-0.173,-0.168,-0.164,-0.159, + &-0.154,-0.150,-0.145,-0.140,-0.135,-0.131,-0.126,-0.121,-0.116, + &-0.111,-0.106,-0.102,-0.097,-0.092,-0.087,-0.082,-0.077,-0.072, + &-0.067,-0.062,-0.056,-0.051,-0.046,-0.041,-0.036,-0.030,-0.025, + &-0.019,-0.014,-0.009,-0.003, 0.002, 0.008, 0.013, 0.019, 0.025, + & 0.030, 0.036, 0.042, 0.047, 0.053, 0.059, 0.065, 0.071, 0.077, + & 0.082, 0.088, 0.094, 0.100, 0.106, 0.112, 0.118, 0.124, 0.130, + & 0.136, 0.142, 0.148, 0.154, 0.160, 0.166, 0.172, 0.178, 0.184, + & 0.190, 0.196, 0.202, 0.208, 0.214, 0.220, 0.226, 0.232, 0.238, + & 0.244, 0.250, 0.256, 0.262, 0.268, 0.274, 0.280, 0.286, 0.292, + & 0.298, 0.304, 0.310, 0.316, 0.322, 0.328, 0.334, 0.340, 0.346, + & 0.352, 0.358, 0.364, 0.370, 0.376, 0.382, 0.387, 0.393, 0.399, + & 0.405, 0.411, 0.417, 0.423, 0.429, 0.434, 0.440, 0.446, 0.452, + & 0.458, 0.463, 0.469, 0.475, 0.481, 0.487, 0.492, 0.498, 0.504, + & 0.509, 0.515, 0.521, 0.527, 0.532, 0.538, 0.544, 0.549, 0.555, + & 0.561, 0.566, 0.572, 0.578, 0.583, 0.589, 0.594, 0.600, 0.606, + & 0.611, 0.617, 0.622, 0.628, 0.633, 0.639, 0.645, 0.650, 0.656, + & 0.661, 0.667, 0.672, 0.678, 0.683, 0.688, 0.694, 0.699, 0.705, + & 0.710, 0.716, 0.721, 0.726, 0.732, 0.737, 0.743, 0.748, 0.753, + & 0.759, 0.764, 0.769, 0.775, 0.780, 0.785, 0.791, 0.796, 0.801, + & 0.807, 0.812, 0.817, 0.822, 0.828, 0.833, 0.838, 0.843, 0.848, + & 0.854, 0.859, 0.864, 0.869, 0.874, 0.879, 0.885, 0.890, 0.895, + & 0.900, 0.905, 0.910, 0.915, 0.920, 0.925, 0.931, 0.936, 0.941, + & 0.946, 0.951, 0.956, 0.961, 0.966, 0.971, 0.976, 0.981, 0.986, + & 0.991, 0.996, 1.001, 1.006, 1.011, 1.015, 1.020, 1.025, 1.030, + & 1.035, 1.040, 1.045, 1.050, 1.055, 1.059, 1.064, 1.069, 1.074, + & 1.079, 1.084, 1.088, 1.093, 1.098, 1.103, 1.108, 1.112, 1.117, + & 1.122, 1.127, 1.131, 1.136, 1.141, 1.146, 1.150, 1.155, 1.160, + & 1.164, 1.169, 1.174, 1.178, 1.183, 1.188, 1.192, 1.197, 1.201, + & 1.206, 1.211, 1.215, 1.220, 1.224, 1.229, 1.234, 1.238, 1.243, + & 1.247, 1.252, 1.256, 1.261, 1.265, 1.270, 1.274, 1.279, 1.283, + & 1.288, 1.292, 1.297, 1.301, 1.306, 1.310, 1.315, 1.319, 1.323, + & 1.328, 1.332, 1.337, 1.341, 1.345, 1.350, 1.354, 1.359, 1.363, + & 1.367, 1.372, 1.376, 1.380, 1.385, 1.389, 1.393, 1.398, 1.402, + & 1.406, 1.410, 1.415, 1.419, 1.423, 1.428, 1.432, 1.436, 1.440, + & 1.444, 1.449, 1.453, 1.457, 1.461, 1.466, 1.470, 1.474, 1.478, + & 1.482, 1.486, 1.491, 1.495, 1.499, 1.503, 1.507, 1.511, 1.515, + & 1.519, 1.524, 1.528, 1.532, 1.536, 1.540, 1.544, 1.548, 1.552, + & 1.556, 1.560, 1.564, 1.568, 1.611, 1.651, 1.690, 1.728, 1.765, + & 1.802, 1.839, 1.875, 1.911, 1.945, 1.980, 2.014, 2.048, 2.081, + & 2.113, 2.146, 2.177, 2.209, 2.240, 2.270, 2.300, 2.330, 2.360, + & 2.389, 2.417, 2.446, 2.474, 2.502, 2.529, 2.556, 2.583, 2.609, + & 2.635, 2.661, 2.686, 2.712, 2.737, 2.761, 2.786, 2.810, 2.834, + & 2.857, 2.881, 2.904, 2.927, 2.950, 2.972, 2.994, 3.016, 3.038, + & 3.060, 3.081, 3.102, 3.123, 3.144, 3.164, 3.184, 3.205, 3.225, + & 3.244, 3.264, 3.283, 3.302, 3.322, 3.340, 3.359, 3.378, 3.396, + & 3.414, 3.432, 3.450, 3.468, 3.485, 3.503, 3.520, 3.537, 3.554, + & 3.571, 3.588, 3.604, 3.621, 3.637, 3.653, 3.669, 3.685, 3.701, + & 3.717, 3.732, 3.748, 3.763, 3.778, 3.793, 3.808, 3.823, 3.838, + & 3.852, 3.867, 3.881, 3.896, 3.910, 3.924, 3.938, 3.952, 3.966, + & 3.979, 3.993, 4.006, 4.020, 4.033, 4.046, 4.059, 4.072, 4.085, + & 4.098, 4.111, 4.123, 4.136, 4.148, 4.161, 4.173, 4.185, 4.197, + & 4.210, 4.222, 4.233, 4.245, 4.257, 4.269, 4.280, 4.292, 4.303, + & 4.315, 4.326, 4.337, 4.348, 4.359, 4.370, 4.381, 4.392, 4.403, + & 4.414, 4.424, 4.435, 4.446, 4.456, 4.466, 4.477, 4.487, 4.497, + & 4.507, 4.518, 4.528, 4.538, 4.548, 4.557, 4.567, 4.577, 4.587, + & 4.596, 4.606, 4.615 + & / + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE KM298 +C *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD. +C THE COMPUTATIONS HAVE BEEN PERFORMED AND THE RESULTS ARE STORED IN +C LOOKUP TABLES. THE IONIC ACTIVITY 'IN' IS INPUT, AND THE ARRAY +C 'BINARR' IS RETURNED WITH THE BINARY COEFFICIENTS. +C +C TEMPERATURE IS 298K +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE KM298 (IONIC, BINARR) +C +C *** Common block definition +C + COMMON /KMC298/ + &BNC01M( 561),BNC02M( 561),BNC03M( 561),BNC04M( 561), + &BNC05M( 561),BNC06M( 561),BNC07M( 561),BNC08M( 561), + &BNC09M( 561),BNC10M( 561),BNC11M( 561),BNC12M( 561), + &BNC13M( 561),BNC14M( 561),BNC15M( 561),BNC16M( 561), + &BNC17M( 561),BNC18M( 561),BNC19M( 561),BNC20M( 561), + &BNC21M( 561),BNC22M( 561),BNC23M( 561) + REAL Binarr (23), Ionic +C +C *** Find position in arrays for bincoef +C + IF (Ionic.LE. 0.200000E+02) THEN + ipos = MIN(NINT( 0.200000E+02*Ionic) + 1, 400) + ELSE + ipos = 400+NINT( 0.200000E+01*Ionic- 0.400000E+02) + ENDIF + ipos = min(ipos, 561) +C +C *** Assign values to return array +C + Binarr(01) = BNC01M(ipos) + Binarr(02) = BNC02M(ipos) + Binarr(03) = BNC03M(ipos) + Binarr(04) = BNC04M(ipos) + Binarr(05) = BNC05M(ipos) + Binarr(06) = BNC06M(ipos) + Binarr(07) = BNC07M(ipos) + Binarr(08) = BNC08M(ipos) + Binarr(09) = BNC09M(ipos) + Binarr(10) = BNC10M(ipos) + Binarr(11) = BNC11M(ipos) + Binarr(12) = BNC12M(ipos) + Binarr(13) = BNC13M(ipos) + Binarr(14) = BNC14M(ipos) + Binarr(15) = BNC15M(ipos) + Binarr(16) = BNC16M(ipos) + Binarr(17) = BNC17M(ipos) + Binarr(18) = BNC18M(ipos) + Binarr(19) = BNC19M(ipos) + Binarr(20) = BNC20M(ipos) + Binarr(21) = BNC21M(ipos) + Binarr(22) = BNC22M(ipos) + Binarr(23) = BNC23M(ipos) +C +C *** Return point ; End of subroutine +C + RETURN + END + + + BLOCK DATA KMCF298 +C +C *** Common block definition +C + COMMON /KMC298/ + &BNC01M( 561),BNC02M( 561),BNC03M( 561),BNC04M( 561), + &BNC05M( 561),BNC06M( 561),BNC07M( 561),BNC08M( 561), + &BNC09M( 561),BNC10M( 561),BNC11M( 561),BNC12M( 561), + &BNC13M( 561),BNC14M( 561),BNC15M( 561),BNC16M( 561), + &BNC17M( 561),BNC18M( 561),BNC19M( 561),BNC20M( 561), + &BNC21M( 561),BNC22M( 561),BNC23M( 561) + +C +C *** NaCl +C + DATA BNC01M/ + &-0.045,-0.095,-0.117,-0.132,-0.142,-0.150,-0.157,-0.162,-0.166, + &-0.170,-0.173,-0.175,-0.177,-0.179,-0.180,-0.181,-0.182,-0.182, + &-0.183,-0.183,-0.183,-0.183,-0.182,-0.182,-0.182,-0.181,-0.181, + &-0.180,-0.179,-0.178,-0.178,-0.177,-0.176,-0.175,-0.174,-0.173, + &-0.172,-0.170,-0.169,-0.168,-0.167,-0.166,-0.164,-0.163,-0.162, + &-0.161,-0.159,-0.158,-0.157,-0.155,-0.154,-0.153,-0.151,-0.150, + &-0.148,-0.147,-0.146,-0.144,-0.143,-0.141,-0.140,-0.138,-0.137, + &-0.136,-0.134,-0.133,-0.131,-0.130,-0.128,-0.127,-0.125,-0.124, + &-0.122,-0.121,-0.119,-0.117,-0.116,-0.114,-0.113,-0.111,-0.110, + &-0.108,-0.106,-0.105,-0.103,-0.101,-0.100,-0.098,-0.096,-0.094, + &-0.093,-0.091,-0.089,-0.087,-0.086,-0.084,-0.082,-0.080,-0.078, + &-0.076,-0.075,-0.073,-0.071,-0.069,-0.067,-0.065,-0.063,-0.061, + &-0.059,-0.057,-0.055,-0.053,-0.051,-0.049,-0.047,-0.046,-0.044, + &-0.042,-0.040,-0.038,-0.036,-0.034,-0.032,-0.030,-0.028,-0.026, + &-0.024,-0.022,-0.019,-0.017,-0.015,-0.013,-0.011,-0.009,-0.007, + &-0.005,-0.003,-0.001, 0.001, 0.003, 0.005, 0.007, 0.009, 0.011, + & 0.013, 0.015, 0.017, 0.019, 0.021, 0.023, 0.025, 0.027, 0.029, + & 0.031, 0.033, 0.035, 0.037, 0.039, 0.041, 0.043, 0.045, 0.047, + & 0.049, 0.050, 0.052, 0.054, 0.056, 0.058, 0.060, 0.062, 0.064, + & 0.066, 0.068, 0.070, 0.072, 0.074, 0.076, 0.078, 0.080, 0.082, + & 0.084, 0.086, 0.088, 0.090, 0.091, 0.093, 0.095, 0.097, 0.099, + & 0.101, 0.103, 0.105, 0.107, 0.109, 0.111, 0.113, 0.114, 0.116, + & 0.118, 0.120, 0.122, 0.124, 0.126, 0.128, 0.130, 0.131, 0.133, + & 0.135, 0.137, 0.139, 0.141, 0.143, 0.145, 0.146, 0.148, 0.150, + & 0.152, 0.154, 0.156, 0.158, 0.159, 0.161, 0.163, 0.165, 0.167, + & 0.169, 0.170, 0.172, 0.174, 0.176, 0.178, 0.180, 0.181, 0.183, + & 0.185, 0.187, 0.189, 0.190, 0.192, 0.194, 0.196, 0.198, 0.199, + & 0.201, 0.203, 0.205, 0.206, 0.208, 0.210, 0.212, 0.214, 0.215, + & 0.217, 0.219, 0.221, 0.222, 0.224, 0.226, 0.228, 0.229, 0.231, + & 0.233, 0.235, 0.236, 0.238, 0.240, 0.242, 0.243, 0.245, 0.247, + & 0.248, 0.250, 0.252, 0.254, 0.255, 0.257, 0.259, 0.260, 0.262, + & 0.264, 0.265, 0.267, 0.269, 0.271, 0.272, 0.274, 0.276, 0.277, + & 0.279, 0.281, 0.282, 0.284, 0.286, 0.287, 0.289, 0.291, 0.292, + & 0.294, 0.296, 0.297, 0.299, 0.301, 0.302, 0.304, 0.305, 0.307, + & 0.309, 0.310, 0.312, 0.314, 0.315, 0.317, 0.318, 0.320, 0.322, + & 0.323, 0.325, 0.327, 0.328, 0.330, 0.331, 0.333, 0.335, 0.336, + & 0.338, 0.339, 0.341, 0.343, 0.344, 0.346, 0.347, 0.349, 0.350, + & 0.352, 0.354, 0.355, 0.357, 0.358, 0.360, 0.361, 0.363, 0.364, + & 0.366, 0.368, 0.369, 0.371, 0.372, 0.374, 0.375, 0.377, 0.378, + & 0.380, 0.381, 0.383, 0.384, 0.386, 0.388, 0.389, 0.391, 0.392, + & 0.394, 0.395, 0.397, 0.398, 0.400, 0.401, 0.403, 0.404, 0.406, + & 0.407, 0.409, 0.410, 0.412, 0.413, 0.415, 0.416, 0.418, 0.419, + & 0.421, 0.422, 0.423, 0.425, 0.426, 0.428, 0.429, 0.431, 0.432, + & 0.434, 0.435, 0.437, 0.438, 0.440, 0.441, 0.442, 0.444, 0.445, + & 0.447, 0.448, 0.450, 0.451, 0.466, 0.480, 0.494, 0.508, 0.522, + & 0.535, 0.548, 0.561, 0.574, 0.586, 0.599, 0.611, 0.624, 0.636, + & 0.648, 0.659, 0.671, 0.683, 0.694, 0.705, 0.716, 0.727, 0.738, + & 0.749, 0.760, 0.770, 0.781, 0.791, 0.801, 0.811, 0.821, 0.831, + & 0.841, 0.851, 0.861, 0.870, 0.879, 0.889, 0.898, 0.907, 0.916, + & 0.925, 0.934, 0.943, 0.952, 0.961, 0.969, 0.978, 0.986, 0.995, + & 1.003, 1.011, 1.019, 1.028, 1.036, 1.044, 1.051, 1.059, 1.067, + & 1.075, 1.082, 1.090, 1.098, 1.105, 1.113, 1.120, 1.127, 1.135, + & 1.142, 1.149, 1.156, 1.163, 1.170, 1.177, 1.184, 1.191, 1.198, + & 1.204, 1.211, 1.218, 1.224, 1.231, 1.237, 1.244, 1.250, 1.257, + & 1.263, 1.269, 1.276, 1.282, 1.288, 1.294, 1.300, 1.307, 1.313, + & 1.319, 1.325, 1.330, 1.336, 1.342, 1.348, 1.354, 1.360, 1.365, + & 1.371, 1.377, 1.382, 1.388, 1.393, 1.399, 1.404, 1.410, 1.415, + & 1.421, 1.426, 1.431, 1.437, 1.442, 1.447, 1.453, 1.458, 1.463, + & 1.468, 1.473, 1.478, 1.483, 1.488, 1.493, 1.498, 1.503, 1.508, + & 1.513, 1.518, 1.523, 1.528, 1.532, 1.537, 1.542, 1.547, 1.551, + & 1.556, 1.561, 1.565, 1.570, 1.575, 1.579, 1.584, 1.588, 1.593, + & 1.597, 1.602, 1.606, 1.611, 1.615, 1.620, 1.624, 1.628, 1.633, + & 1.637, 1.641, 1.645 + & / +C +C *** Na2SO4 +C + DATA BNC02M/ + &-0.093,-0.202,-0.256,-0.295,-0.325,-0.349,-0.371,-0.389,-0.405, + &-0.420,-0.434,-0.446,-0.457,-0.468,-0.478,-0.487,-0.496,-0.504, + &-0.512,-0.520,-0.527,-0.533,-0.540,-0.546,-0.552,-0.558,-0.563, + &-0.569,-0.574,-0.579,-0.584,-0.588,-0.593,-0.597,-0.602,-0.606, + &-0.610,-0.614,-0.618,-0.621,-0.625,-0.628,-0.632,-0.635,-0.639, + &-0.642,-0.645,-0.648,-0.651,-0.654,-0.657,-0.660,-0.663,-0.665, + 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0.191, + & 0.194, 0.197, 0.199, 0.202, 0.205, 0.208, 0.210, 0.213, 0.216, + & 0.218, 0.221, 0.224, 0.226, 0.229, 0.232, 0.234, 0.237, 0.239, + & 0.242, 0.245, 0.247, 0.250, 0.253, 0.255, 0.258, 0.260, 0.263, + & 0.265, 0.268, 0.271, 0.273, 0.276, 0.278, 0.281, 0.283, 0.286, + & 0.288, 0.291, 0.293, 0.296, 0.298, 0.301, 0.303, 0.306, 0.308, + & 0.311, 0.313, 0.316, 0.318, 0.321, 0.323, 0.326, 0.328, 0.330, + & 0.333, 0.335, 0.338, 0.340, 0.343, 0.345, 0.347, 0.350, 0.352, + & 0.355, 0.357, 0.359, 0.362, 0.364, 0.366, 0.369, 0.371, 0.374, + & 0.376, 0.378, 0.381, 0.383, 0.385, 0.388, 0.390, 0.392, 0.394, + & 0.397, 0.399, 0.401, 0.404, 0.406, 0.408, 0.410, 0.413, 0.415, + & 0.417, 0.420, 0.422, 0.424, 0.426, 0.429, 0.431, 0.433, 0.435, + & 0.437, 0.440, 0.442, 0.444, 0.446, 0.449, 0.451, 0.453, 0.455, + & 0.457, 0.460, 0.462, 0.464, 0.466, 0.468, 0.470, 0.473, 0.475, + & 0.477, 0.479, 0.481, 0.483, 0.485, 0.488, 0.490, 0.492, 0.494, + & 0.496, 0.498, 0.500, 0.502, 0.504, 0.507, 0.509, 0.511, 0.513, + & 0.515, 0.517, 0.519, 0.521, 0.523, 0.525, 0.527, 0.529, 0.531, + & 0.534, 0.536, 0.538, 0.540, 0.542, 0.544, 0.546, 0.548, 0.550, + & 0.552, 0.554, 0.556, 0.558, 0.560, 0.562, 0.564, 0.566, 0.568, + & 0.570, 0.572, 0.574, 0.576, 0.578, 0.580, 0.582, 0.584, 0.586, + & 0.588, 0.590, 0.592, 0.593, 0.595, 0.597, 0.599, 0.601, 0.603, + & 0.605, 0.607, 0.609, 0.611, 0.613, 0.615, 0.617, 0.619, 0.620, + & 0.622, 0.624, 0.626, 0.628, 0.630, 0.632, 0.634, 0.636, 0.637, + & 0.639, 0.641, 0.643, 0.645, 0.665, 0.683, 0.701, 0.719, 0.736, + & 0.753, 0.770, 0.787, 0.803, 0.820, 0.836, 0.852, 0.867, 0.883, + & 0.898, 0.913, 0.928, 0.942, 0.957, 0.971, 0.985, 0.999, 1.013, + & 1.027, 1.040, 1.053, 1.067, 1.080, 1.093, 1.105, 1.118, 1.131, + & 1.143, 1.155, 1.167, 1.179, 1.191, 1.203, 1.215, 1.226, 1.238, + & 1.249, 1.260, 1.271, 1.283, 1.293, 1.304, 1.315, 1.326, 1.336, + & 1.347, 1.357, 1.367, 1.377, 1.388, 1.398, 1.408, 1.417, 1.427, + & 1.437, 1.446, 1.456, 1.466, 1.475, 1.484, 1.493, 1.503, 1.512, + & 1.521, 1.530, 1.539, 1.548, 1.556, 1.565, 1.574, 1.582, 1.591, + & 1.599, 1.608, 1.616, 1.624, 1.633, 1.641, 1.649, 1.657, 1.665, + & 1.673, 1.681, 1.689, 1.697, 1.704, 1.712, 1.720, 1.727, 1.735, + & 1.742, 1.750, 1.757, 1.765, 1.772, 1.779, 1.787, 1.794, 1.801, + & 1.808, 1.815, 1.822, 1.829, 1.836, 1.843, 1.850, 1.857, 1.864, + & 1.870, 1.877, 1.884, 1.890, 1.897, 1.904, 1.910, 1.917, 1.923, + & 1.930, 1.936, 1.942, 1.949, 1.955, 1.961, 1.968, 1.974, 1.980, + & 1.986, 1.992, 1.998, 2.004, 2.010, 2.016, 2.022, 2.028, 2.034, + & 2.040, 2.046, 2.052, 2.058, 2.063, 2.069, 2.075, 2.080, 2.086, + & 2.092, 2.097, 2.103, 2.108, 2.114, 2.119, 2.125, 2.130, 2.136, + & 2.141, 2.147, 2.152 + & / +C +C *** (H,NO3) +C + DATA BNC10M/ + &-0.045,-0.094,-0.116,-0.130,-0.140,-0.147,-0.153,-0.158,-0.162, + &-0.165,-0.167,-0.169,-0.171,-0.172,-0.173,-0.173,-0.174,-0.174, + &-0.174,-0.173,-0.173,-0.172,-0.172,-0.171,-0.170,-0.169,-0.168, + &-0.167,-0.166,-0.165,-0.163,-0.162,-0.161,-0.159,-0.158,-0.156, + &-0.155,-0.153,-0.152,-0.150,-0.148,-0.147,-0.145,-0.143,-0.142, + &-0.140,-0.138,-0.136,-0.135,-0.133,-0.131,-0.129,-0.127,-0.126, + &-0.124,-0.122,-0.120,-0.118,-0.117,-0.115,-0.113,-0.111,-0.109, + &-0.107,-0.106,-0.104,-0.102,-0.100,-0.098,-0.096,-0.094,-0.092, + &-0.090,-0.088,-0.086,-0.084,-0.083,-0.081,-0.079,-0.077,-0.074, + &-0.072,-0.070,-0.068,-0.066,-0.064,-0.062,-0.060,-0.058,-0.056, + &-0.053,-0.051,-0.049,-0.047,-0.045,-0.042,-0.040,-0.038,-0.036, + &-0.033,-0.031,-0.029,-0.026,-0.024,-0.022,-0.019,-0.017,-0.015, + &-0.012,-0.010,-0.008,-0.005,-0.003, 0.000, 0.002, 0.004, 0.007, + & 0.009, 0.012, 0.014, 0.017, 0.019, 0.022, 0.024, 0.026, 0.029, + & 0.031, 0.034, 0.036, 0.039, 0.041, 0.044, 0.046, 0.049, 0.051, + & 0.053, 0.056, 0.058, 0.061, 0.063, 0.066, 0.068, 0.071, 0.073, + & 0.075, 0.078, 0.080, 0.083, 0.085, 0.088, 0.090, 0.092, 0.095, + & 0.097, 0.100, 0.102, 0.105, 0.107, 0.109, 0.112, 0.114, 0.117, + & 0.119, 0.121, 0.124, 0.126, 0.129, 0.131, 0.133, 0.136, 0.138, + & 0.140, 0.143, 0.145, 0.148, 0.150, 0.152, 0.155, 0.157, 0.159, + & 0.162, 0.164, 0.166, 0.169, 0.171, 0.173, 0.176, 0.178, 0.180, + & 0.183, 0.185, 0.187, 0.190, 0.192, 0.194, 0.197, 0.199, 0.201, + & 0.204, 0.206, 0.208, 0.210, 0.213, 0.215, 0.217, 0.220, 0.222, + & 0.224, 0.226, 0.229, 0.231, 0.233, 0.235, 0.238, 0.240, 0.242, + & 0.244, 0.247, 0.249, 0.251, 0.253, 0.256, 0.258, 0.260, 0.262, + & 0.264, 0.267, 0.269, 0.271, 0.273, 0.275, 0.278, 0.280, 0.282, + & 0.284, 0.286, 0.288, 0.291, 0.293, 0.295, 0.297, 0.299, 0.301, + & 0.304, 0.306, 0.308, 0.310, 0.312, 0.314, 0.317, 0.319, 0.321, + & 0.323, 0.325, 0.327, 0.329, 0.331, 0.333, 0.336, 0.338, 0.340, + & 0.342, 0.344, 0.346, 0.348, 0.350, 0.352, 0.354, 0.356, 0.359, + & 0.361, 0.363, 0.365, 0.367, 0.369, 0.371, 0.373, 0.375, 0.377, + & 0.379, 0.381, 0.383, 0.385, 0.387, 0.389, 0.391, 0.393, 0.395, + & 0.397, 0.399, 0.401, 0.403, 0.405, 0.407, 0.409, 0.411, 0.413, + & 0.415, 0.417, 0.419, 0.421, 0.423, 0.425, 0.427, 0.429, 0.431, + & 0.433, 0.435, 0.437, 0.439, 0.441, 0.443, 0.445, 0.447, 0.449, + & 0.451, 0.453, 0.455, 0.456, 0.458, 0.460, 0.462, 0.464, 0.466, + & 0.468, 0.470, 0.472, 0.474, 0.476, 0.477, 0.479, 0.481, 0.483, + & 0.485, 0.487, 0.489, 0.491, 0.493, 0.494, 0.496, 0.498, 0.500, + & 0.502, 0.504, 0.506, 0.507, 0.509, 0.511, 0.513, 0.515, 0.517, + & 0.518, 0.520, 0.522, 0.524, 0.526, 0.528, 0.529, 0.531, 0.533, + & 0.535, 0.537, 0.539, 0.540, 0.542, 0.544, 0.546, 0.547, 0.549, + & 0.551, 0.553, 0.555, 0.556, 0.558, 0.560, 0.562, 0.564, 0.565, + & 0.567, 0.569, 0.571, 0.572, 0.574, 0.576, 0.578, 0.579, 0.581, + & 0.583, 0.585, 0.586, 0.588, 0.590, 0.592, 0.593, 0.595, 0.597, + & 0.598, 0.600, 0.602, 0.604, 0.622, 0.639, 0.655, 0.672, 0.688, + & 0.704, 0.719, 0.735, 0.750, 0.765, 0.780, 0.795, 0.809, 0.824, + & 0.838, 0.852, 0.866, 0.879, 0.893, 0.906, 0.919, 0.932, 0.945, + & 0.958, 0.971, 0.983, 0.996, 1.008, 1.020, 1.032, 1.044, 1.055, + & 1.067, 1.079, 1.090, 1.101, 1.112, 1.123, 1.134, 1.145, 1.156, + & 1.167, 1.177, 1.188, 1.198, 1.208, 1.218, 1.228, 1.238, 1.248, + & 1.258, 1.268, 1.278, 1.287, 1.297, 1.306, 1.315, 1.325, 1.334, + & 1.343, 1.352, 1.361, 1.370, 1.379, 1.387, 1.396, 1.405, 1.413, + & 1.422, 1.430, 1.438, 1.447, 1.455, 1.463, 1.471, 1.479, 1.487, + & 1.495, 1.503, 1.511, 1.519, 1.527, 1.534, 1.542, 1.550, 1.557, + & 1.565, 1.572, 1.579, 1.587, 1.594, 1.601, 1.608, 1.616, 1.623, + & 1.630, 1.637, 1.644, 1.651, 1.657, 1.664, 1.671, 1.678, 1.685, + & 1.691, 1.698, 1.704, 1.711, 1.718, 1.724, 1.730, 1.737, 1.743, + & 1.750, 1.756, 1.762, 1.768, 1.775, 1.781, 1.787, 1.793, 1.799, + & 1.805, 1.811, 1.817, 1.823, 1.829, 1.835, 1.841, 1.846, 1.852, + & 1.858, 1.864, 1.869, 1.875, 1.881, 1.886, 1.892, 1.897, 1.903, + & 1.908, 1.914, 1.919, 1.925, 1.930, 1.936, 1.941, 1.946, 1.952, + & 1.957, 1.962, 1.967, 1.972, 1.978, 1.983, 1.988, 1.993, 1.998, + & 2.003, 2.008, 2.013 + & / +C +C *** (H,Cl) +C + DATA BNC11M/ + &-0.044,-0.089,-0.107,-0.118,-0.125,-0.130,-0.133,-0.135,-0.136, + &-0.136,-0.136,-0.135,-0.134,-0.132,-0.130,-0.128,-0.125,-0.122, + &-0.119,-0.116,-0.113,-0.109,-0.105,-0.102,-0.098,-0.094,-0.089, + &-0.085,-0.081,-0.076,-0.072,-0.067,-0.062,-0.057,-0.053,-0.048, + &-0.043,-0.038,-0.033,-0.028,-0.022,-0.017,-0.012,-0.007,-0.001, + & 0.004, 0.009, 0.015, 0.020, 0.025, 0.031, 0.036, 0.042, 0.047, + & 0.053, 0.058, 0.064, 0.069, 0.075, 0.081, 0.086, 0.092, 0.097, + & 0.103, 0.109, 0.114, 0.120, 0.126, 0.132, 0.137, 0.143, 0.149, + & 0.155, 0.161, 0.167, 0.172, 0.178, 0.184, 0.190, 0.196, 0.202, + & 0.208, 0.214, 0.220, 0.227, 0.233, 0.239, 0.245, 0.251, 0.258, + & 0.264, 0.270, 0.277, 0.283, 0.290, 0.296, 0.303, 0.309, 0.316, + & 0.322, 0.329, 0.335, 0.342, 0.349, 0.355, 0.362, 0.369, 0.376, + & 0.382, 0.389, 0.396, 0.403, 0.409, 0.416, 0.423, 0.430, 0.437, + & 0.444, 0.450, 0.457, 0.464, 0.471, 0.478, 0.485, 0.491, 0.498, + & 0.505, 0.512, 0.519, 0.526, 0.533, 0.539, 0.546, 0.553, 0.560, + & 0.567, 0.573, 0.580, 0.587, 0.594, 0.601, 0.607, 0.614, 0.621, + & 0.628, 0.634, 0.641, 0.648, 0.654, 0.661, 0.668, 0.675, 0.681, + & 0.688, 0.694, 0.701, 0.708, 0.714, 0.721, 0.728, 0.734, 0.741, + & 0.747, 0.754, 0.760, 0.767, 0.773, 0.780, 0.786, 0.793, 0.799, + & 0.806, 0.812, 0.819, 0.825, 0.831, 0.838, 0.844, 0.850, 0.857, + & 0.863, 0.870, 0.876, 0.882, 0.888, 0.895, 0.901, 0.907, 0.914, + & 0.920, 0.926, 0.932, 0.938, 0.945, 0.951, 0.957, 0.963, 0.969, + & 0.975, 0.981, 0.988, 0.994, 1.000, 1.006, 1.012, 1.018, 1.024, + & 1.030, 1.036, 1.042, 1.048, 1.054, 1.060, 1.066, 1.072, 1.078, + & 1.084, 1.090, 1.096, 1.101, 1.107, 1.113, 1.119, 1.125, 1.131, + & 1.137, 1.142, 1.148, 1.154, 1.160, 1.165, 1.171, 1.177, 1.183, + & 1.188, 1.194, 1.200, 1.205, 1.211, 1.217, 1.222, 1.228, 1.234, + & 1.239, 1.245, 1.251, 1.256, 1.262, 1.267, 1.273, 1.278, 1.284, + & 1.289, 1.295, 1.300, 1.306, 1.311, 1.317, 1.322, 1.328, 1.333, + & 1.339, 1.344, 1.349, 1.355, 1.360, 1.366, 1.371, 1.376, 1.382, + & 1.387, 1.392, 1.398, 1.403, 1.408, 1.413, 1.419, 1.424, 1.429, + & 1.434, 1.440, 1.445, 1.450, 1.455, 1.460, 1.466, 1.471, 1.476, + & 1.481, 1.486, 1.491, 1.497, 1.502, 1.507, 1.512, 1.517, 1.522, + & 1.527, 1.532, 1.537, 1.542, 1.547, 1.552, 1.557, 1.562, 1.567, + & 1.572, 1.577, 1.582, 1.587, 1.592, 1.597, 1.602, 1.607, 1.612, + & 1.617, 1.622, 1.626, 1.631, 1.636, 1.641, 1.646, 1.651, 1.656, + & 1.660, 1.665, 1.670, 1.675, 1.680, 1.684, 1.689, 1.694, 1.699, + & 1.703, 1.708, 1.713, 1.718, 1.722, 1.727, 1.732, 1.736, 1.741, + & 1.746, 1.750, 1.755, 1.760, 1.764, 1.769, 1.774, 1.778, 1.783, + & 1.787, 1.792, 1.797, 1.801, 1.806, 1.810, 1.815, 1.819, 1.824, + & 1.828, 1.833, 1.838, 1.842, 1.847, 1.851, 1.855, 1.860, 1.864, + & 1.869, 1.873, 1.878, 1.882, 1.887, 1.891, 1.895, 1.900, 1.904, + & 1.909, 1.913, 1.917, 1.922, 1.926, 1.931, 1.935, 1.939, 1.944, + & 1.948, 1.952, 1.957, 1.961, 1.965, 1.969, 1.974, 1.978, 1.982, + & 1.987, 1.991, 1.995, 1.999, 2.045, 2.086, 2.127, 2.167, 2.206, + & 2.245, 2.284, 2.322, 2.359, 2.396, 2.432, 2.468, 2.503, 2.538, + & 2.572, 2.606, 2.639, 2.672, 2.705, 2.737, 2.769, 2.800, 2.831, + & 2.862, 2.892, 2.922, 2.952, 2.981, 3.010, 3.039, 3.067, 3.095, + & 3.123, 3.150, 3.178, 3.204, 3.231, 3.257, 3.283, 3.309, 3.335, + & 3.360, 3.385, 3.410, 3.435, 3.459, 3.483, 3.507, 3.531, 3.554, + & 3.577, 3.600, 3.623, 3.646, 3.668, 3.691, 3.713, 3.735, 3.756, + & 3.778, 3.799, 3.820, 3.841, 3.862, 3.883, 3.903, 3.924, 3.944, + & 3.964, 3.984, 4.003, 4.023, 4.043, 4.062, 4.081, 4.100, 4.119, + & 4.138, 4.156, 4.175, 4.193, 4.211, 4.229, 4.247, 4.265, 4.283, + & 4.300, 4.318, 4.335, 4.352, 4.369, 4.386, 4.403, 4.420, 4.437, + & 4.453, 4.470, 4.486, 4.503, 4.519, 4.535, 4.551, 4.567, 4.582, + & 4.598, 4.614, 4.629, 4.644, 4.660, 4.675, 4.690, 4.705, 4.720, + & 4.735, 4.750, 4.764, 4.779, 4.794, 4.808, 4.822, 4.837, 4.851, + & 4.865, 4.879, 4.893, 4.907, 4.921, 4.935, 4.948, 4.962, 4.975, + & 4.989, 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1.531, 1.554, 1.577, + & 1.600, 1.622, 1.644, 1.666, 1.687, 1.709, 1.730, 1.751, 1.772, + & 1.792, 1.812, 1.832, 1.852, 1.872, 1.892, 1.911, 1.930, 1.949, + & 1.968, 1.987, 2.005, 2.023, 2.042, 2.060, 2.077, 2.095, 2.113, + & 2.130, 2.147, 2.164, 2.181, 2.198, 2.215, 2.231, 2.248, 2.264, + & 2.280, 2.296, 2.312, 2.328, 2.343, 2.359, 2.374, 2.389, 2.405, + & 2.420, 2.435, 2.449, 2.464, 2.479, 2.493, 2.508, 2.522, 2.536, + & 2.550, 2.564, 2.578, 2.592, 2.606, 2.619, 2.633, 2.646, 2.660, + & 2.673, 2.686, 2.699, 2.712, 2.725, 2.738, 2.751, 2.763, 2.776, + & 2.788, 2.801, 2.813, 2.826, 2.838, 2.850, 2.862, 2.874, 2.886, + & 2.898, 2.910, 2.921, 2.933, 2.945, 2.956, 2.967, 2.979, 2.990, + & 3.001, 3.013, 3.024, 3.035, 3.046, 3.057, 3.068, 3.079, 3.089, + & 3.100, 3.111, 3.121, 3.132, 3.142, 3.153, 3.163, 3.173, 3.184, + & 3.194, 3.204, 3.214, 3.224, 3.234, 3.244, 3.254, 3.264, 3.274, + & 3.284, 3.293, 3.303, 3.313, 3.322, 3.332, 3.341, 3.351, 3.360, + & 3.370, 3.379, 3.388, 3.397, 3.407, 3.416, 3.425, 3.434, 3.443, + & 3.452, 3.461, 3.470 + & / +C +C *** MGCL2 +C + DATA BNC23M/ + &-0.090,-0.186,-0.229,-0.256,-0.276,-0.290,-0.302,-0.310,-0.317, + &-0.322,-0.327,-0.330,-0.332,-0.333,-0.334,-0.335,-0.335,-0.334, + &-0.333,-0.332,-0.331,-0.329,-0.327,-0.325,-0.322,-0.320,-0.317, + &-0.314,-0.311,-0.308,-0.305,-0.301,-0.298,-0.294,-0.291,-0.287, + &-0.283,-0.279,-0.275,-0.272,-0.268,-0.264,-0.260,-0.255,-0.251, + &-0.247,-0.243,-0.239,-0.235,-0.231,-0.226,-0.222,-0.218,-0.214, + &-0.209,-0.205,-0.201,-0.196,-0.192,-0.188,-0.184,-0.179,-0.175, + &-0.170,-0.166,-0.162,-0.157,-0.153,-0.148,-0.144,-0.139,-0.135, + &-0.130,-0.126,-0.121,-0.117,-0.112,-0.107,-0.103,-0.098,-0.093, + &-0.089,-0.084,-0.079,-0.074,-0.069,-0.065,-0.060,-0.055,-0.050, + &-0.045,-0.040,-0.034,-0.029,-0.024,-0.019,-0.014,-0.009,-0.003, + & 0.002, 0.007, 0.013, 0.018, 0.023, 0.029, 0.034, 0.040, 0.045, + & 0.050, 0.056, 0.061, 0.067, 0.073, 0.078, 0.084, 0.089, 0.095, + & 0.100, 0.106, 0.112, 0.117, 0.123, 0.128, 0.134, 0.140, 0.145, + & 0.151, 0.157, 0.162, 0.168, 0.174, 0.179, 0.185, 0.190, 0.196, + & 0.202, 0.207, 0.213, 0.219, 0.224, 0.230, 0.235, 0.241, 0.247, + & 0.252, 0.258, 0.263, 0.269, 0.275, 0.280, 0.286, 0.291, 0.297, + & 0.302, 0.308, 0.313, 0.319, 0.325, 0.330, 0.336, 0.341, 0.347, + & 0.352, 0.358, 0.363, 0.369, 0.374, 0.380, 0.385, 0.390, 0.396, + & 0.401, 0.407, 0.412, 0.418, 0.423, 0.428, 0.434, 0.439, 0.445, + & 0.450, 0.455, 0.461, 0.466, 0.471, 0.477, 0.482, 0.487, 0.493, + & 0.498, 0.503, 0.509, 0.514, 0.519, 0.525, 0.530, 0.535, 0.540, + & 0.546, 0.551, 0.556, 0.561, 0.567, 0.572, 0.577, 0.582, 0.587, + & 0.593, 0.598, 0.603, 0.608, 0.613, 0.618, 0.624, 0.629, 0.634, + & 0.639, 0.644, 0.649, 0.654, 0.659, 0.664, 0.669, 0.675, 0.680, + & 0.685, 0.690, 0.695, 0.700, 0.705, 0.710, 0.715, 0.720, 0.725, + & 0.730, 0.735, 0.740, 0.745, 0.750, 0.755, 0.759, 0.764, 0.769, + & 0.774, 0.779, 0.784, 0.789, 0.794, 0.799, 0.804, 0.808, 0.813, + & 0.818, 0.823, 0.828, 0.833, 0.837, 0.842, 0.847, 0.852, 0.857, + & 0.861, 0.866, 0.871, 0.876, 0.880, 0.885, 0.890, 0.895, 0.899, + & 0.904, 0.909, 0.914, 0.918, 0.923, 0.928, 0.932, 0.937, 0.942, + & 0.946, 0.951, 0.955, 0.960, 0.965, 0.969, 0.974, 0.979, 0.983, + & 0.988, 0.992, 0.997, 1.001, 1.006, 1.011, 1.015, 1.020, 1.024, + & 1.029, 1.033, 1.038, 1.042, 1.047, 1.051, 1.056, 1.060, 1.065, + & 1.069, 1.073, 1.078, 1.082, 1.087, 1.091, 1.096, 1.100, 1.104, + & 1.109, 1.113, 1.118, 1.122, 1.126, 1.131, 1.135, 1.139, 1.144, + & 1.148, 1.152, 1.157, 1.161, 1.165, 1.170, 1.174, 1.178, 1.183, + & 1.187, 1.191, 1.195, 1.200, 1.204, 1.208, 1.212, 1.217, 1.221, + & 1.225, 1.229, 1.234, 1.238, 1.242, 1.246, 1.250, 1.255, 1.259, + & 1.263, 1.267, 1.271, 1.275, 1.279, 1.284, 1.288, 1.292, 1.296, + & 1.300, 1.304, 1.308, 1.312, 1.316, 1.321, 1.325, 1.329, 1.333, + & 1.337, 1.341, 1.345, 1.349, 1.353, 1.357, 1.361, 1.365, 1.369, + & 1.373, 1.377, 1.381, 1.385, 1.389, 1.393, 1.397, 1.401, 1.405, + & 1.409, 1.413, 1.417, 1.421, 1.425, 1.428, 1.432, 1.436, 1.440, + & 1.444, 1.448, 1.452, 1.456, 1.497, 1.535, 1.573, 1.610, 1.646, + & 1.682, 1.717, 1.752, 1.787, 1.821, 1.854, 1.888, 1.920, 1.953, + & 1.985, 2.016, 2.048, 2.078, 2.109, 2.139, 2.169, 2.198, 2.227, + & 2.256, 2.285, 2.313, 2.341, 2.368, 2.395, 2.422, 2.449, 2.475, + & 2.501, 2.527, 2.553, 2.578, 2.603, 2.628, 2.653, 2.677, 2.701, + & 2.725, 2.749, 2.772, 2.796, 2.819, 2.841, 2.864, 2.887, 2.909, + & 2.931, 2.953, 2.974, 2.996, 3.017, 3.038, 3.059, 3.080, 3.100, + & 3.121, 3.141, 3.161, 3.181, 3.201, 3.221, 3.240, 3.259, 3.279, + & 3.298, 3.317, 3.335, 3.354, 3.372, 3.391, 3.409, 3.427, 3.445, + & 3.463, 3.480, 3.498, 3.516, 3.533, 3.550, 3.567, 3.584, 3.601, + & 3.618, 3.634, 3.651, 3.667, 3.684, 3.700, 3.716, 3.732, 3.748, + & 3.764, 3.779, 3.795, 3.810, 3.826, 3.841, 3.856, 3.872, 3.887, + & 3.902, 3.916, 3.931, 3.946, 3.961, 3.975, 3.989, 4.004, 4.018, + & 4.032, 4.046, 4.060, 4.074, 4.088, 4.102, 4.116, 4.129, 4.143, + & 4.157, 4.170, 4.183, 4.197, 4.210, 4.223, 4.236, 4.249, 4.262, + & 4.275, 4.288, 4.300, 4.313, 4.326, 4.338, 4.351, 4.363, 4.376, + & 4.388, 4.400, 4.412, 4.424, 4.436, 4.449, 4.460, 4.472, 4.484, + & 4.496, 4.508, 4.519, 4.531, 4.543, 4.554, 4.566, 4.577, 4.588, + & 4.600, 4.611, 4.622 + & / + END +C +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE KM323 +C *** CALCULATES BINARY ACTIVITY COEFFICIENTS BY KUSIK-MEISSNER METHOD. +C THE COMPUTATIONS HAVE BEEN PERFORMED AND THE RESULTS ARE STORED IN +C LOOKUP TABLES. THE IONIC ACTIVITY 'IN' IS INPUT, AND THE ARRAY +C 'BINARR' IS RETURNED WITH THE BINARY COEFFICIENTS. +C +C TEMPERATURE IS 323K +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE KM323 (IONIC, BINARR) +C +C *** Common block definition +C + COMMON /KMC323/ + &BNC01M( 561),BNC02M( 561),BNC03M( 561),BNC04M( 561), + &BNC05M( 561),BNC06M( 561),BNC07M( 561),BNC08M( 561), + &BNC09M( 561),BNC10M( 561),BNC11M( 561),BNC12M( 561), + &BNC13M( 561),BNC14M( 561),BNC15M( 561),BNC16M( 561), + &BNC17M( 561),BNC18M( 561),BNC19M( 561),BNC20M( 561), + &BNC21M( 561),BNC22M( 561),BNC23M( 561) + REAL Binarr (23), Ionic +C +C *** Find position in arrays for bincoef +C + IF (Ionic.LE. 0.200000E+02) THEN + ipos = MIN(NINT( 0.200000E+02*Ionic) + 1, 400) + ELSE + ipos = 400+NINT( 0.200000E+01*Ionic- 0.400000E+02) + ENDIF + ipos = min(ipos, 561) +C +C *** Assign values to return array +C + Binarr(01) = BNC01M(ipos) + Binarr(02) = BNC02M(ipos) + Binarr(03) = BNC03M(ipos) + Binarr(04) = BNC04M(ipos) + Binarr(05) = BNC05M(ipos) + Binarr(06) = BNC06M(ipos) + Binarr(07) = BNC07M(ipos) + Binarr(08) = BNC08M(ipos) + Binarr(09) = BNC09M(ipos) + Binarr(10) = BNC10M(ipos) + Binarr(11) = BNC11M(ipos) + Binarr(12) = BNC12M(ipos) + Binarr(13) = BNC13M(ipos) + Binarr(14) = BNC14M(ipos) + Binarr(15) = BNC15M(ipos) + Binarr(16) = BNC16M(ipos) + Binarr(17) = BNC17M(ipos) + Binarr(18) = BNC18M(ipos) + Binarr(19) = BNC19M(ipos) + Binarr(20) = BNC20M(ipos) + Binarr(21) = BNC21M(ipos) + Binarr(22) = BNC22M(ipos) + Binarr(23) = BNC23M(ipos) +C +C *** Return point ; End of subroutine +C + RETURN + END + + + BLOCK DATA KMCF323 +C +C *** Common block definition +C + COMMON /KMC323/ + &BNC01M( 561),BNC02M( 561),BNC03M( 561),BNC04M( 561), + &BNC05M( 561),BNC06M( 561),BNC07M( 561),BNC08M( 561), + &BNC09M( 561),BNC10M( 561),BNC11M( 561),BNC12M( 561), + &BNC13M( 561),BNC14M( 561),BNC15M( 561),BNC16M( 561), + &BNC17M( 561),BNC18M( 561),BNC19M( 561),BNC20M( 561), + &BNC21M( 561),BNC22M( 561),BNC23M( 561) + +C +C *** NaCl +C + DATA BNC01M/ + &-0.044,-0.092,-0.114,-0.129,-0.139,-0.147,-0.154,-0.159,-0.163, + &-0.167,-0.170,-0.172,-0.174,-0.176,-0.177,-0.178,-0.179,-0.180, + &-0.180,-0.181,-0.181,-0.181,-0.181,-0.180,-0.180,-0.180,-0.179, + &-0.179,-0.178,-0.177,-0.177,-0.176,-0.175,-0.174,-0.173,-0.172, + &-0.171,-0.170,-0.169,-0.168,-0.167,-0.166,-0.165,-0.163,-0.162, + &-0.161,-0.160,-0.159,-0.157,-0.156,-0.155,-0.153,-0.152,-0.151, + &-0.150,-0.148,-0.147,-0.146,-0.144,-0.143,-0.142,-0.140,-0.139, + &-0.137,-0.136,-0.135,-0.133,-0.132,-0.130,-0.129,-0.127,-0.126, + &-0.125,-0.123,-0.122,-0.120,-0.119,-0.117,-0.116,-0.114,-0.113, + &-0.111,-0.109,-0.108,-0.106,-0.105,-0.103,-0.101,-0.100,-0.098, + &-0.096,-0.095,-0.093,-0.091,-0.090,-0.088,-0.086,-0.084,-0.083, + &-0.081,-0.079,-0.077,-0.076,-0.074,-0.072,-0.070,-0.068,-0.066, + &-0.065,-0.063,-0.061,-0.059,-0.057,-0.055,-0.053,-0.052,-0.050, + &-0.048,-0.046,-0.044,-0.042,-0.040,-0.038,-0.036,-0.035,-0.033, + &-0.031,-0.029,-0.027,-0.025,-0.023,-0.021,-0.019,-0.017,-0.015, + &-0.013,-0.012,-0.010,-0.008,-0.006,-0.004,-0.002, 0.000, 0.002, + & 0.004, 0.006, 0.008, 0.009, 0.011, 0.013, 0.015, 0.017, 0.019, + & 0.021, 0.023, 0.025, 0.027, 0.028, 0.030, 0.032, 0.034, 0.036, + & 0.038, 0.040, 0.042, 0.044, 0.045, 0.047, 0.049, 0.051, 0.053, + & 0.055, 0.057, 0.059, 0.060, 0.062, 0.064, 0.066, 0.068, 0.070, + & 0.072, 0.074, 0.075, 0.077, 0.079, 0.081, 0.083, 0.085, 0.086, + & 0.088, 0.090, 0.092, 0.094, 0.096, 0.097, 0.099, 0.101, 0.103, + & 0.105, 0.107, 0.108, 0.110, 0.112, 0.114, 0.116, 0.117, 0.119, + & 0.121, 0.123, 0.125, 0.127, 0.128, 0.130, 0.132, 0.134, 0.135, + & 0.137, 0.139, 0.141, 0.143, 0.144, 0.146, 0.148, 0.150, 0.151, + & 0.153, 0.155, 0.157, 0.159, 0.160, 0.162, 0.164, 0.166, 0.167, + & 0.169, 0.171, 0.173, 0.174, 0.176, 0.178, 0.180, 0.181, 0.183, + & 0.185, 0.186, 0.188, 0.190, 0.192, 0.193, 0.195, 0.197, 0.198, + & 0.200, 0.202, 0.204, 0.205, 0.207, 0.209, 0.210, 0.212, 0.214, + & 0.215, 0.217, 0.219, 0.221, 0.222, 0.224, 0.226, 0.227, 0.229, + & 0.231, 0.232, 0.234, 0.236, 0.237, 0.239, 0.241, 0.242, 0.244, + & 0.246, 0.247, 0.249, 0.250, 0.252, 0.254, 0.255, 0.257, 0.259, + & 0.260, 0.262, 0.264, 0.265, 0.267, 0.268, 0.270, 0.272, 0.273, + & 0.275, 0.276, 0.278, 0.280, 0.281, 0.283, 0.285, 0.286, 0.288, + & 0.289, 0.291, 0.293, 0.294, 0.296, 0.297, 0.299, 0.300, 0.302, + & 0.304, 0.305, 0.307, 0.308, 0.310, 0.311, 0.313, 0.315, 0.316, + & 0.318, 0.319, 0.321, 0.322, 0.324, 0.325, 0.327, 0.329, 0.330, + & 0.332, 0.333, 0.335, 0.336, 0.338, 0.339, 0.341, 0.342, 0.344, + & 0.345, 0.347, 0.349, 0.350, 0.352, 0.353, 0.355, 0.356, 0.358, + & 0.359, 0.361, 0.362, 0.364, 0.365, 0.367, 0.368, 0.370, 0.371, + & 0.373, 0.374, 0.376, 0.377, 0.379, 0.380, 0.382, 0.383, 0.384, + & 0.386, 0.387, 0.389, 0.390, 0.392, 0.393, 0.395, 0.396, 0.398, + & 0.399, 0.401, 0.402, 0.404, 0.405, 0.406, 0.408, 0.409, 0.411, + & 0.412, 0.414, 0.415, 0.417, 0.418, 0.419, 0.421, 0.422, 0.424, + & 0.425, 0.427, 0.428, 0.429, 0.445, 0.459, 0.472, 0.486, 0.499, + & 0.513, 0.526, 0.539, 0.552, 0.565, 0.577, 0.590, 0.602, 0.614, + & 0.626, 0.638, 0.650, 0.662, 0.674, 0.685, 0.697, 0.708, 0.719, + & 0.730, 0.741, 0.752, 0.763, 0.773, 0.784, 0.795, 0.805, 0.815, + & 0.825, 0.836, 0.846, 0.856, 0.866, 0.875, 0.885, 0.895, 0.904, + & 0.914, 0.923, 0.933, 0.942, 0.951, 0.960, 0.969, 0.979, 0.987, + & 0.996, 1.005, 1.014, 1.023, 1.031, 1.040, 1.049, 1.057, 1.065, + & 1.074, 1.082, 1.090, 1.099, 1.107, 1.115, 1.123, 1.131, 1.139, + & 1.147, 1.155, 1.163, 1.170, 1.178, 1.186, 1.193, 1.201, 1.209, + & 1.216, 1.224, 1.231, 1.238, 1.246, 1.253, 1.260, 1.267, 1.275, + & 1.282, 1.289, 1.296, 1.303, 1.310, 1.317, 1.324, 1.331, 1.338, + & 1.345, 1.351, 1.358, 1.365, 1.372, 1.378, 1.385, 1.392, 1.398, + & 1.405, 1.411, 1.418, 1.424, 1.431, 1.437, 1.443, 1.450, 1.456, + & 1.462, 1.469, 1.475, 1.481, 1.487, 1.493, 1.500, 1.506, 1.512, + & 1.518, 1.524, 1.530, 1.536, 1.542, 1.548, 1.554, 1.560, 1.565, + & 1.571, 1.577, 1.583, 1.589, 1.594, 1.600, 1.606, 1.612, 1.617, + & 1.623, 1.629, 1.634, 1.640, 1.645, 1.651, 1.656, 1.662, 1.667, + & 1.673, 1.678, 1.684, 1.689, 1.695, 1.700, 1.705, 1.711, 1.716, + & 1.721, 1.727, 1.732 + & / +C +C *** Na2SO4 +C + DATA BNC02M/ + &-0.091,-0.196,-0.249,-0.285,-0.314,-0.337,-0.358,-0.375,-0.390, + &-0.404,-0.417,-0.428,-0.439,-0.449,-0.458,-0.466,-0.475,-0.482, + &-0.489,-0.496,-0.502,-0.508,-0.514,-0.520,-0.525,-0.530,-0.535, + &-0.540,-0.544,-0.549,-0.553,-0.557,-0.561,-0.565,-0.569,-0.572, + &-0.576,-0.579,-0.582,-0.585,-0.588,-0.591,-0.594,-0.597,-0.600, + &-0.603,-0.605,-0.608,-0.610,-0.613,-0.615,-0.617,-0.620,-0.622, + 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(H,Cl) +C + DATA BNC11M/ + &-0.043,-0.087,-0.106,-0.117,-0.124,-0.130,-0.133,-0.135,-0.137, + &-0.138,-0.138,-0.137,-0.136,-0.135,-0.134,-0.132,-0.130,-0.127, + &-0.125,-0.122,-0.119,-0.116,-0.113,-0.110,-0.107,-0.103,-0.099, + &-0.096,-0.092,-0.088,-0.084,-0.080,-0.076,-0.071,-0.067,-0.063, + &-0.058,-0.054,-0.049,-0.045,-0.040,-0.036,-0.031,-0.027,-0.022, + &-0.017,-0.012,-0.008,-0.003, 0.002, 0.007, 0.012, 0.017, 0.022, + & 0.027, 0.031, 0.036, 0.041, 0.046, 0.051, 0.056, 0.061, 0.066, + & 0.071, 0.077, 0.082, 0.087, 0.092, 0.097, 0.102, 0.107, 0.113, + & 0.118, 0.123, 0.128, 0.134, 0.139, 0.144, 0.149, 0.155, 0.160, + & 0.166, 0.171, 0.177, 0.182, 0.188, 0.193, 0.199, 0.204, 0.210, + & 0.216, 0.221, 0.227, 0.233, 0.239, 0.244, 0.250, 0.256, 0.262, + & 0.268, 0.274, 0.280, 0.286, 0.292, 0.298, 0.304, 0.310, 0.316, + & 0.322, 0.328, 0.334, 0.340, 0.346, 0.352, 0.358, 0.364, 0.370, + & 0.377, 0.383, 0.389, 0.395, 0.401, 0.407, 0.413, 0.420, 0.426, + & 0.432, 0.438, 0.444, 0.450, 0.457, 0.463, 0.469, 0.475, 0.481, + & 0.487, 0.493, 0.499, 0.505, 0.512, 0.518, 0.524, 0.530, 0.536, + & 0.542, 0.548, 0.554, 0.560, 0.566, 0.572, 0.578, 0.584, 0.590, + & 0.596, 0.602, 0.608, 0.614, 0.620, 0.626, 0.632, 0.638, 0.643, + & 0.649, 0.655, 0.661, 0.667, 0.673, 0.679, 0.684, 0.690, 0.696, + & 0.702, 0.708, 0.713, 0.719, 0.725, 0.731, 0.737, 0.742, 0.748, + & 0.754, 0.759, 0.765, 0.771, 0.776, 0.782, 0.788, 0.793, 0.799, + & 0.805, 0.810, 0.816, 0.821, 0.827, 0.833, 0.838, 0.844, 0.849, + & 0.855, 0.860, 0.866, 0.871, 0.877, 0.882, 0.888, 0.893, 0.899, + & 0.904, 0.909, 0.915, 0.920, 0.926, 0.931, 0.936, 0.942, 0.947, + & 0.953, 0.958, 0.963, 0.969, 0.974, 0.979, 0.984, 0.990, 0.995, + & 1.000, 1.005, 1.011, 1.016, 1.021, 1.026, 1.032, 1.037, 1.042, + & 1.047, 1.052, 1.057, 1.062, 1.068, 1.073, 1.078, 1.083, 1.088, + & 1.093, 1.098, 1.103, 1.108, 1.113, 1.118, 1.123, 1.128, 1.133, + & 1.138, 1.143, 1.148, 1.153, 1.158, 1.163, 1.168, 1.173, 1.178, + & 1.183, 1.188, 1.193, 1.198, 1.202, 1.207, 1.212, 1.217, 1.222, + & 1.227, 1.232, 1.236, 1.241, 1.246, 1.251, 1.256, 1.260, 1.265, + & 1.270, 1.275, 1.279, 1.284, 1.289, 1.293, 1.298, 1.303, 1.307, + & 1.312, 1.317, 1.321, 1.326, 1.331, 1.335, 1.340, 1.345, 1.349, + & 1.354, 1.358, 1.363, 1.368, 1.372, 1.377, 1.381, 1.386, 1.390, + & 1.395, 1.399, 1.404, 1.408, 1.413, 1.417, 1.422, 1.426, 1.431, + & 1.435, 1.440, 1.444, 1.449, 1.453, 1.457, 1.462, 1.466, 1.471, + & 1.475, 1.479, 1.484, 1.488, 1.492, 1.497, 1.501, 1.506, 1.510, + & 1.514, 1.518, 1.523, 1.527, 1.531, 1.536, 1.540, 1.544, 1.548, + & 1.553, 1.557, 1.561, 1.565, 1.570, 1.574, 1.578, 1.582, 1.587, + & 1.591, 1.595, 1.599, 1.603, 1.607, 1.612, 1.616, 1.620, 1.624, + & 1.628, 1.632, 1.636, 1.640, 1.645, 1.649, 1.653, 1.657, 1.661, + & 1.665, 1.669, 1.673, 1.677, 1.681, 1.685, 1.689, 1.693, 1.697, + & 1.701, 1.705, 1.709, 1.713, 1.717, 1.721, 1.725, 1.729, 1.733, + & 1.737, 1.741, 1.745, 1.749, 1.753, 1.757, 1.761, 1.765, 1.769, + & 1.772, 1.776, 1.780, 1.784, 1.826, 1.864, 1.901, 1.938, 1.974, + & 2.010, 2.045, 2.080, 2.114, 2.148, 2.181, 2.214, 2.246, 2.278, + & 2.310, 2.341, 2.372, 2.403, 2.433, 2.463, 2.492, 2.522, 2.550, + & 2.579, 2.607, 2.635, 2.663, 2.690, 2.717, 2.744, 2.770, 2.796, + & 2.822, 2.848, 2.873, 2.898, 2.923, 2.948, 2.972, 2.996, 3.020, + & 3.044, 3.068, 3.091, 3.114, 3.137, 3.160, 3.182, 3.205, 3.227, + & 3.249, 3.271, 3.292, 3.314, 3.335, 3.356, 3.377, 3.398, 3.418, + & 3.439, 3.459, 3.479, 3.499, 3.519, 3.539, 3.558, 3.578, 3.597, + & 3.616, 3.635, 3.654, 3.673, 3.691, 3.710, 3.728, 3.746, 3.765, + & 3.783, 3.800, 3.818, 3.836, 3.853, 3.871, 3.888, 3.905, 3.922, + & 3.939, 3.956, 3.973, 3.990, 4.006, 4.023, 4.039, 4.055, 4.071, + & 4.088, 4.104, 4.119, 4.135, 4.151, 4.167, 4.182, 4.198, 4.213, + & 4.228, 4.243, 4.259, 4.274, 4.289, 4.304, 4.318, 4.333, 4.348, + & 4.362, 4.377, 4.391, 4.406, 4.420, 4.434, 4.448, 4.462, 4.476, + & 4.490, 4.504, 4.518, 4.532, 4.545, 4.559, 4.572, 4.586, 4.599, + & 4.613, 4.626, 4.639, 4.652, 4.665, 4.678, 4.691, 4.704, 4.717, + & 4.730, 4.743, 4.756, 4.768, 4.781, 4.793, 4.806, 4.818, 4.831, + & 4.843, 4.855, 4.867, 4.880, 4.892, 4.904, 4.916, 4.928, 4.940, + & 4.952, 4.964, 4.975 + & / +C +C *** NaHSO4 +C + DATA BNC12M/ + &-0.044,-0.092,-0.113,-0.127,-0.138,-0.146,-0.152,-0.157,-0.162, + &-0.165,-0.168,-0.170,-0.172,-0.174,-0.175,-0.176,-0.176,-0.177, + &-0.177,-0.177,-0.176,-0.176,-0.176,-0.175,-0.174,-0.173,-0.172, + &-0.171,-0.169,-0.168,-0.167,-0.165,-0.163,-0.161,-0.160,-0.158, + &-0.156,-0.154,-0.151,-0.149,-0.147,-0.145,-0.142,-0.140,-0.137, + &-0.135,-0.132,-0.130,-0.127,-0.124,-0.122,-0.119,-0.116,-0.113, + &-0.110,-0.107,-0.104,-0.101,-0.098,-0.095,-0.092,-0.089,-0.086, + &-0.083,-0.080,-0.076,-0.073,-0.070,-0.067,-0.063,-0.060,-0.057, + &-0.053,-0.050,-0.046,-0.043,-0.039,-0.036,-0.032,-0.029,-0.025, + &-0.021,-0.018,-0.014,-0.010,-0.007,-0.003, 0.001, 0.005, 0.009, + & 0.012, 0.016, 0.020, 0.024, 0.028, 0.032, 0.036, 0.040, 0.044, + & 0.048, 0.052, 0.056, 0.060, 0.064, 0.068, 0.073, 0.077, 0.081, + & 0.085, 0.089, 0.093, 0.098, 0.102, 0.106, 0.110, 0.115, 0.119, + & 0.123, 0.127, 0.131, 0.136, 0.140, 0.144, 0.148, 0.153, 0.157, + & 0.161, 0.165, 0.170, 0.174, 0.178, 0.182, 0.187, 0.191, 0.195, + & 0.199, 0.204, 0.208, 0.212, 0.216, 0.220, 0.225, 0.229, 0.233, + & 0.237, 0.241, 0.245, 0.250, 0.254, 0.258, 0.262, 0.266, 0.270, + & 0.274, 0.279, 0.283, 0.287, 0.291, 0.295, 0.299, 0.303, 0.307, + & 0.311, 0.315, 0.319, 0.323, 0.327, 0.331, 0.335, 0.339, 0.343, + & 0.347, 0.351, 0.355, 0.359, 0.363, 0.367, 0.371, 0.375, 0.379, + & 0.383, 0.387, 0.391, 0.395, 0.399, 0.402, 0.406, 0.410, 0.414, + & 0.418, 0.422, 0.426, 0.429, 0.433, 0.437, 0.441, 0.445, 0.449, + & 0.452, 0.456, 0.460, 0.464, 0.467, 0.471, 0.475, 0.479, 0.482, + & 0.486, 0.490, 0.494, 0.497, 0.501, 0.505, 0.508, 0.512, 0.516, + & 0.519, 0.523, 0.527, 0.530, 0.534, 0.538, 0.541, 0.545, 0.548, + & 0.552, 0.556, 0.559, 0.563, 0.566, 0.570, 0.573, 0.577, 0.581, 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1.007, + & 1.010, 1.012, 1.015, 1.018, 1.021, 1.024, 1.026, 1.029, 1.032, + & 1.035, 1.038, 1.040, 1.043, 1.046, 1.049, 1.051, 1.054, 1.057, + & 1.060, 1.062, 1.065, 1.068, 1.071, 1.073, 1.076, 1.079, 1.082, + & 1.084, 1.087, 1.090, 1.092, 1.121, 1.148, 1.174, 1.199, 1.225, + & 1.250, 1.274, 1.299, 1.323, 1.346, 1.370, 1.393, 1.416, 1.438, + & 1.461, 1.483, 1.504, 1.526, 1.547, 1.568, 1.589, 1.610, 1.630, + & 1.650, 1.670, 1.690, 1.710, 1.729, 1.748, 1.767, 1.786, 1.805, + & 1.823, 1.841, 1.860, 1.878, 1.895, 1.913, 1.930, 1.948, 1.965, + & 1.982, 1.999, 2.015, 2.032, 2.048, 2.065, 2.081, 2.097, 2.113, + & 2.129, 2.144, 2.160, 2.175, 2.191, 2.206, 2.221, 2.236, 2.251, + & 2.265, 2.280, 2.294, 2.309, 2.323, 2.337, 2.352, 2.366, 2.379, + & 2.393, 2.407, 2.421, 2.434, 2.448, 2.461, 2.474, 2.488, 2.501, + & 2.514, 2.527, 2.540, 2.552, 2.565, 2.578, 2.590, 2.603, 2.615, + & 2.628, 2.640, 2.652, 2.664, 2.676, 2.688, 2.700, 2.712, 2.724, + & 2.735, 2.747, 2.759, 2.770, 2.782, 2.793, 2.805, 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&-0.720,-0.713,-0.706,-0.699,-0.692,-0.685,-0.678,-0.671,-0.664, + &-0.657,-0.650,-0.644,-0.637,-0.630,-0.623,-0.616,-0.609,-0.602, + &-0.595,-0.588,-0.581,-0.574,-0.567,-0.560,-0.554,-0.547,-0.540, + &-0.533,-0.526,-0.519,-0.512,-0.505,-0.498,-0.492,-0.485,-0.478, + &-0.471,-0.464,-0.457,-0.450,-0.444,-0.437,-0.430,-0.423,-0.416, + &-0.409,-0.403,-0.396,-0.389,-0.382,-0.375,-0.369,-0.362,-0.355, + &-0.348,-0.341,-0.335,-0.328,-0.321,-0.314,-0.308,-0.301,-0.294, + &-0.287,-0.280,-0.274,-0.267,-0.260,-0.254,-0.247,-0.240,-0.233, + &-0.227,-0.220,-0.213,-0.206,-0.200,-0.193,-0.186,-0.180,-0.173, + &-0.166,-0.160,-0.153,-0.146,-0.140,-0.133,-0.126,-0.119,-0.113, + &-0.106,-0.100,-0.093,-0.086,-0.080,-0.073,-0.066,-0.060,-0.053, + &-0.046,-0.040,-0.033 + & / +C +C *** MGNO32 +C + DATA BNC22M/ + &-0.088,-0.185,-0.228,-0.257,-0.278,-0.294,-0.306,-0.317,-0.325, + &-0.332,-0.337,-0.342,-0.346,-0.349,-0.351,-0.353,-0.355,-0.356, + &-0.357,-0.357,-0.357,-0.357,-0.356,-0.356,-0.355,-0.354,-0.353, + &-0.352,-0.350,-0.349,-0.347,-0.345,-0.343,-0.341,-0.339,-0.337, + &-0.335,-0.333,-0.330,-0.328,-0.326,-0.323,-0.321,-0.318,-0.316, + &-0.313,-0.310,-0.308,-0.305,-0.302,-0.300,-0.297,-0.294,-0.291, + &-0.288,-0.286,-0.283,-0.280,-0.277,-0.274,-0.271,-0.268,-0.266, + &-0.263,-0.260,-0.257,-0.254,-0.251,-0.248,-0.245,-0.242,-0.239, + &-0.235,-0.232,-0.229,-0.226,-0.223,-0.220,-0.216,-0.213,-0.210, + &-0.207,-0.203,-0.200,-0.197,-0.193,-0.190,-0.186,-0.183,-0.180, + &-0.176,-0.173,-0.169,-0.165,-0.162,-0.158,-0.155,-0.151,-0.147, + &-0.143,-0.140,-0.136,-0.132,-0.128,-0.125,-0.121,-0.117,-0.113, + &-0.109,-0.105,-0.101,-0.098,-0.094,-0.090,-0.086,-0.082,-0.078, + &-0.074,-0.070,-0.066,-0.062,-0.058,-0.054,-0.050,-0.046,-0.042, + &-0.038,-0.034,-0.030,-0.026,-0.022,-0.018,-0.014,-0.010,-0.006, + &-0.002, 0.002, 0.006, 0.010, 0.014, 0.018, 0.022, 0.026, 0.030, + & 0.034, 0.038, 0.042, 0.046, 0.050, 0.054, 0.058, 0.062, 0.066, + & 0.070, 0.074, 0.078, 0.082, 0.086, 0.090, 0.094, 0.098, 0.102, + & 0.106, 0.110, 0.114, 0.118, 0.122, 0.126, 0.130, 0.134, 0.137, + & 0.141, 0.145, 0.149, 0.153, 0.157, 0.161, 0.165, 0.169, 0.173, + & 0.177, 0.180, 0.184, 0.188, 0.192, 0.196, 0.200, 0.204, 0.207, + & 0.211, 0.215, 0.219, 0.223, 0.227, 0.231, 0.234, 0.238, 0.242, + & 0.246, 0.250, 0.253, 0.257, 0.261, 0.265, 0.269, 0.272, 0.276, + & 0.280, 0.284, 0.288, 0.291, 0.295, 0.299, 0.303, 0.306, 0.310, + & 0.314, 0.318, 0.321, 0.325, 0.329, 0.332, 0.336, 0.340, 0.343, + & 0.347, 0.351, 0.355, 0.358, 0.362, 0.366, 0.369, 0.373, 0.377, + & 0.380, 0.384, 0.388, 0.391, 0.395, 0.398, 0.402, 0.406, 0.409, + & 0.413, 0.417, 0.420, 0.424, 0.427, 0.431, 0.435, 0.438, 0.442, + & 0.445, 0.449, 0.452, 0.456, 0.459, 0.463, 0.467, 0.470, 0.474, + & 0.477, 0.481, 0.484, 0.488, 0.491, 0.495, 0.498, 0.502, 0.505, + & 0.509, 0.512, 0.516, 0.519, 0.523, 0.526, 0.530, 0.533, 0.537, + & 0.540, 0.543, 0.547, 0.550, 0.554, 0.557, 0.561, 0.564, 0.567, + & 0.571, 0.574, 0.578, 0.581, 0.584, 0.588, 0.591, 0.595, 0.598, + & 0.601, 0.605, 0.608, 0.611, 0.615, 0.618, 0.621, 0.625, 0.628, + & 0.631, 0.635, 0.638, 0.641, 0.645, 0.648, 0.651, 0.655, 0.658, + & 0.661, 0.665, 0.668, 0.671, 0.674, 0.678, 0.681, 0.684, 0.687, + & 0.691, 0.694, 0.697, 0.700, 0.704, 0.707, 0.710, 0.713, 0.717, + & 0.720, 0.723, 0.726, 0.729, 0.733, 0.736, 0.739, 0.742, 0.745, + & 0.749, 0.752, 0.755, 0.758, 0.761, 0.764, 0.768, 0.771, 0.774, + & 0.777, 0.780, 0.783, 0.786, 0.790, 0.793, 0.796, 0.799, 0.802, + & 0.805, 0.808, 0.811, 0.814, 0.818, 0.821, 0.824, 0.827, 0.830, + & 0.833, 0.836, 0.839, 0.842, 0.845, 0.848, 0.851, 0.854, 0.857, + & 0.860, 0.864, 0.867, 0.870, 0.873, 0.876, 0.879, 0.882, 0.885, + & 0.888, 0.891, 0.894, 0.897, 0.900, 0.903, 0.906, 0.909, 0.912, + & 0.915, 0.918, 0.921, 0.924, 0.955, 0.984, 1.013, 1.041, 1.070, + & 1.097, 1.125, 1.152, 1.179, 1.205, 1.231, 1.257, 1.283, 1.308, + & 1.334, 1.359, 1.383, 1.408, 1.432, 1.456, 1.479, 1.503, 1.526, + & 1.549, 1.572, 1.594, 1.617, 1.639, 1.661, 1.683, 1.704, 1.726, + & 1.747, 1.768, 1.789, 1.810, 1.830, 1.851, 1.871, 1.891, 1.911, + & 1.930, 1.950, 1.969, 1.989, 2.008, 2.027, 2.046, 2.064, 2.083, + & 2.101, 2.120, 2.138, 2.156, 2.174, 2.192, 2.209, 2.227, 2.244, + & 2.262, 2.279, 2.296, 2.313, 2.330, 2.347, 2.363, 2.380, 2.396, + & 2.413, 2.429, 2.445, 2.461, 2.477, 2.493, 2.509, 2.525, 2.540, + & 2.556, 2.571, 2.587, 2.602, 2.617, 2.632, 2.647, 2.662, 2.677, + & 2.692, 2.707, 2.721, 2.736, 2.750, 2.765, 2.779, 2.793, 2.807, + & 2.822, 2.836, 2.850, 2.863, 2.877, 2.891, 2.905, 2.918, 2.932, + & 2.946, 2.959, 2.972, 2.986, 2.999, 3.012, 3.025, 3.039, 3.052, + & 3.065, 3.078, 3.090, 3.103, 3.116, 3.129, 3.141, 3.154, 3.167, + & 3.179, 3.191, 3.204, 3.216, 3.229, 3.241, 3.253, 3.265, 3.277, + & 3.289, 3.301, 3.313, 3.325, 3.337, 3.349, 3.361, 3.372, 3.384, + & 3.396, 3.407, 3.419, 3.431, 3.442, 3.453, 3.465, 3.476, 3.488, + & 3.499, 3.510, 3.521, 3.532, 3.544, 3.555, 3.566, 3.577, 3.588, + & 3.599, 3.610, 3.621 + & / +C +C *** MGCL2 +C + DATA BNC23M/ + &-0.088,-0.182,-0.225,-0.252,-0.271,-0.286,-0.297,-0.306,-0.313, + &-0.319,-0.323,-0.327,-0.329,-0.331,-0.332,-0.333,-0.333,-0.333, + &-0.333,-0.332,-0.331,-0.329,-0.328,-0.326,-0.324,-0.322,-0.319, + &-0.317,-0.314,-0.312,-0.309,-0.306,-0.303,-0.300,-0.296,-0.293, + &-0.290,-0.286,-0.283,-0.279,-0.276,-0.272,-0.268,-0.265,-0.261, + &-0.257,-0.253,-0.250,-0.246,-0.242,-0.238,-0.234,-0.230,-0.226, + &-0.223,-0.219,-0.215,-0.211,-0.207,-0.203,-0.199,-0.195,-0.191, + &-0.187,-0.183,-0.179,-0.174,-0.170,-0.166,-0.162,-0.158,-0.154, + &-0.150,-0.145,-0.141,-0.137,-0.133,-0.128,-0.124,-0.120,-0.115, + &-0.111,-0.106,-0.102,-0.097,-0.093,-0.088,-0.084,-0.079,-0.074, + &-0.070,-0.065,-0.060,-0.056,-0.051,-0.046,-0.041,-0.036,-0.031, + &-0.027,-0.022,-0.017,-0.012,-0.007,-0.002, 0.003, 0.008, 0.013, + & 0.019, 0.024, 0.029, 0.034, 0.039, 0.044, 0.049, 0.055, 0.060, + & 0.065, 0.070, 0.075, 0.081, 0.086, 0.091, 0.096, 0.101, 0.107, + & 0.112, 0.117, 0.122, 0.128, 0.133, 0.138, 0.143, 0.149, 0.154, + & 0.159, 0.164, 0.170, 0.175, 0.180, 0.185, 0.190, 0.196, 0.201, + & 0.206, 0.211, 0.216, 0.222, 0.227, 0.232, 0.237, 0.242, 0.248, + & 0.253, 0.258, 0.263, 0.268, 0.273, 0.279, 0.284, 0.289, 0.294, + & 0.299, 0.304, 0.309, 0.314, 0.320, 0.325, 0.330, 0.335, 0.340, + & 0.345, 0.350, 0.355, 0.360, 0.365, 0.370, 0.375, 0.380, 0.386, + & 0.391, 0.396, 0.401, 0.406, 0.411, 0.416, 0.421, 0.426, 0.431, + & 0.436, 0.441, 0.446, 0.450, 0.455, 0.460, 0.465, 0.470, 0.475, + & 0.480, 0.485, 0.490, 0.495, 0.500, 0.505, 0.509, 0.514, 0.519, + & 0.524, 0.529, 0.534, 0.539, 0.543, 0.548, 0.553, 0.558, 0.563, + & 0.568, 0.572, 0.577, 0.582, 0.587, 0.592, 0.596, 0.601, 0.606, + & 0.611, 0.615, 0.620, 0.625, 0.629, 0.634, 0.639, 0.644, 0.648, + & 0.653, 0.658, 0.662, 0.667, 0.672, 0.676, 0.681, 0.686, 0.690, + & 0.695, 0.700, 0.704, 0.709, 0.713, 0.718, 0.723, 0.727, 0.732, + & 0.736, 0.741, 0.745, 0.750, 0.754, 0.759, 0.764, 0.768, 0.773, + & 0.777, 0.782, 0.786, 0.791, 0.795, 0.800, 0.804, 0.809, 0.813, + & 0.817, 0.822, 0.826, 0.831, 0.835, 0.840, 0.844, 0.848, 0.853, + & 0.857, 0.862, 0.866, 0.870, 0.875, 0.879, 0.884, 0.888, 0.892, + & 0.897, 0.901, 0.905, 0.910, 0.914, 0.918, 0.923, 0.927, 0.931, + & 0.935, 0.940, 0.944, 0.948, 0.953, 0.957, 0.961, 0.965, 0.970, + & 0.974, 0.978, 0.982, 0.986, 0.991, 0.995, 0.999, 1.003, 1.007, + & 1.012, 1.016, 1.020, 1.024, 1.028, 1.032, 1.037, 1.041, 1.045, + & 1.049, 1.053, 1.057, 1.061, 1.065, 1.070, 1.074, 1.078, 1.082, + & 1.086, 1.090, 1.094, 1.098, 1.102, 1.106, 1.110, 1.114, 1.118, + & 1.122, 1.126, 1.130, 1.134, 1.138, 1.142, 1.146, 1.150, 1.154, + & 1.158, 1.162, 1.166, 1.170, 1.174, 1.178, 1.182, 1.186, 1.190, + & 1.194, 1.198, 1.202, 1.206, 1.210, 1.214, 1.217, 1.221, 1.225, + & 1.229, 1.233, 1.237, 1.241, 1.245, 1.248, 1.252, 1.256, 1.260, + & 1.264, 1.268, 1.271, 1.275, 1.279, 1.283, 1.287, 1.290, 1.294, + & 1.298, 1.302, 1.306, 1.309, 1.313, 1.317, 1.321, 1.324, 1.328, + & 1.332, 1.336, 1.339, 1.343, 1.383, 1.420, 1.456, 1.491, 1.527, + & 1.561, 1.596, 1.630, 1.663, 1.696, 1.729, 1.761, 1.793, 1.825, + & 1.856, 1.887, 1.918, 1.948, 1.978, 2.008, 2.037, 2.066, 2.095, + & 2.123, 2.152, 2.180, 2.207, 2.235, 2.262, 2.289, 2.315, 2.342, + & 2.368, 2.394, 2.419, 2.445, 2.470, 2.495, 2.520, 2.544, 2.569, + & 2.593, 2.617, 2.641, 2.664, 2.688, 2.711, 2.734, 2.757, 2.780, + & 2.802, 2.824, 2.847, 2.869, 2.890, 2.912, 2.934, 2.955, 2.976, + & 2.997, 3.018, 3.039, 3.060, 3.080, 3.101, 3.121, 3.141, 3.161, + & 3.181, 3.201, 3.220, 3.240, 3.259, 3.279, 3.298, 3.317, 3.336, + & 3.354, 3.373, 3.392, 3.410, 3.428, 3.447, 3.465, 3.483, 3.501, + & 3.519, 3.536, 3.554, 3.572, 3.589, 3.606, 3.624, 3.641, 3.658, + & 3.675, 3.692, 3.709, 3.725, 3.742, 3.759, 3.775, 3.791, 3.808, + & 3.824, 3.840, 3.856, 3.872, 3.888, 3.904, 3.920, 3.935, 3.951, + & 3.967, 3.982, 3.997, 4.013, 4.028, 4.043, 4.058, 4.074, 4.089, + & 4.103, 4.118, 4.133, 4.148, 4.163, 4.177, 4.192, 4.206, 4.221, + & 4.235, 4.249, 4.264, 4.278, 4.292, 4.306, 4.320, 4.334, 4.348, + & 4.362, 4.376, 4.390, 4.403, 4.417, 4.431, 4.444, 4.458, 4.471, + & 4.484, 4.498, 4.511, 4.524, 4.538, 4.551, 4.564, 4.577, 4.590, + & 4.603, 4.616, 4.629 + & / +C +C *** END OF BLOCK DATA EXPON ****************************************** +C + END + + +CC************************************************************************* +CC +CC TOOLBOX LIBRARY v.1.0 (May 1995) +CC +CC Program unit : SUBROUTINE CHRBLN +CC Purpose : Position of last non-blank character in a string +CC Author : Athanasios Nenes +CC +CC ======================= ARGUMENTS / USAGE ============================= +CC +CC STR is the CHARACTER variable containing the string examined +CC IBLK is a INTEGER variable containing the position of last non +CC blank character. If string is all spaces (ie ' '), then +CC the value returned is 1. +CC +CC EXAMPLE: +CC STR = 'TEST1.DAT ' +CC CALL CHRBLN (STR, IBLK) +CC +CC after execution of this code segment, "IBLK" has the value "9", which +CC is the position of the last non-blank character of "STR". +CC +CC*********************************************************************** +CC + SUBROUTINE CHRBLN (STR, IBLK) +CC +CC*********************************************************************** + CHARACTER*(*) STR +C + IBLK = 1 ! Substring pointer (default=1) + ILEN = LEN(STR) ! Length of string + DO 10 i=ILEN,1,-1 + IF (STR(i:i).NE.' ' .AND. STR(i:i).NE.CHAR(0)) THEN + IBLK = i + RETURN + ENDIF +10 CONTINUE + RETURN +C + END + + +CC************************************************************************* +CC +CC TOOLBOX LIBRARY v.1.0 (May 1995) +CC +CC Program unit : SUBROUTINE SHFTRGHT +CC Purpose : RIGHT-JUSTIFICATION FUNCTION ON A STRING +CC Author : Athanasios Nenes +CC +CC ======================= ARGUMENTS / USAGE ============================= +CC +CC STRING is the CHARACTER variable with the string to be justified +CC +CC EXAMPLE: +CC STRING = 'AAAA ' +CC CALL SHFTRGHT (STRING) +CC +CC after execution of this code segment, STRING contains the value +CC ' AAAA'. +CC +CC************************************************************************* +CC + SUBROUTINE SHFTRGHT (CHR) +CC +CC*********************************************************************** + CHARACTER CHR*(*) +C + I1 = LEN(CHR) ! Total length of string + CALL CHRBLN(CHR,I2) ! Position of last non-blank character + IF (I2.EQ.I1) RETURN +C + DO 10 I=I2,1,-1 ! Shift characters + CHR(I1+I-I2:I1+I-I2) = CHR(I:I) + CHR(I:I) = ' ' +10 CONTINUE + RETURN +C + END + + + + +CC************************************************************************* +CC +CC TOOLBOX LIBRARY v.1.0 (May 1995) +CC +CC Program unit : SUBROUTINE RPLSTR +CC Purpose : REPLACE CHARACTERS OCCURING IN A STRING +CC Author : Athanasios Nenes +CC +CC ======================= ARGUMENTS / USAGE ============================= +CC +CC STRING is the CHARACTER variable with the string to be edited +CC OLD is the old character which is to be replaced +CC NEW is the new character which OLD is to be replaced with +CC IERR is 0 if everything went well, is 1 if 'NEW' contains 'OLD'. +CC In this case, this is invalid, and no change is done. +CC +CC EXAMPLE: +CC STRING = 'AAAA' +CC OLD = 'A' +CC NEW = 'B' +CC CALL RPLSTR (STRING, OLD, NEW) +CC +CC after execution of this code segment, STRING contains the value +CC 'BBBB'. +CC +CC************************************************************************* +CC + SUBROUTINE RPLSTR (STRING, OLD, NEW, IERR) +CC +CC*********************************************************************** + CHARACTER STRING*(*), OLD*(*), NEW*(*) +C +C *** INITIALIZE ******************************************************** +C + ILO = LEN(OLD) +C +C *** CHECK AND SEE IF 'NEW' CONTAINS 'OLD', WHICH CANNOT *************** +C + IP = INDEX(NEW,OLD) + IF (IP.NE.0) THEN + IERR = 1 + RETURN + ELSE + IERR = 0 + ENDIF +C +C *** PROCEED WITH REPLACING ******************************************* +C +10 IP = INDEX(STRING,OLD) ! SEE IF 'OLD' EXISTS IN 'STRING' + IF (IP.EQ.0) RETURN ! 'OLD' DOES NOT EXIST ; RETURN + STRING(IP:IP+ILO-1) = NEW ! REPLACE SUBSTRING 'OLD' WITH 'NEW' + GOTO 10 ! GO FOR NEW OCCURANCE OF 'OLD' +C + END + + +CC************************************************************************* +CC +CC TOOLBOX LIBRARY v.1.0 (May 1995) +CC +CC Program unit : SUBROUTINE INPTD +CC Purpose : Prompts user for a value (DOUBLE). A default value +CC is provided, so if user presses , the default +CC is used. +CC Author : Athanasios Nenes +CC +CC ======================= ARGUMENTS / USAGE ============================= +CC +CC VAR is the DOUBLE PRECISION variable which value is to be saved +CC DEF is a DOUBLE PRECISION variable, with the default value of VAR. +CC PROMPT is a CHARACTER varible containing the prompt string. +CC PRFMT is a CHARACTER variable containing the FORMAT specifier +CC for the default value DEF. +CC IERR is an INTEGER error flag, and has the values: +CC 0 - No error detected. +CC 1 - Invalid FORMAT and/or Invalid default value. +CC 2 - Bad value specified by user +CC +CC EXAMPLE: +CC CALL INPTD (VAR, 1.0D0, 'Give value for A ', '*', Ierr) +CC +CC after execution of this code segment, the user is prompted for the +CC value of variable VAR. If is pressed (ie no value is specified) +CC then 1.0 is assigned to VAR. The default value is displayed in free- +CC format. The error status is specified by variable Ierr +CC +CC*********************************************************************** +CC + SUBROUTINE INPTD (VAR, DEF, PROMPT, PRFMT, IERR) +CC +CC*********************************************************************** + CHARACTER PROMPT*(*), PRFMT*(*), BUFFER*128 + DOUBLE PRECISION DEF, VAR + INTEGER IERR +C + IERR = 0 +C +C *** WRITE DEFAULT VALUE TO WORK BUFFER ******************************* +C + WRITE (BUFFER, FMT=PRFMT, ERR=10) DEF + CALL CHRBLN (BUFFER, IEND) +C +C *** PROMPT USER FOR INPUT AND READ IT ******************************** +C + WRITE (*,*) PROMPT,' [',BUFFER(1:IEND),']: ' + READ (*, '(A)', ERR=20, END=20) BUFFER + CALL CHRBLN (BUFFER,IEND) +C +C *** READ DATA OR SET DEFAULT ? **************************************** +C + IF (IEND.EQ.1 .AND. BUFFER(1:1).EQ.' ') THEN + VAR = DEF + ELSE + READ (BUFFER, *, ERR=20, END=20) VAR + ENDIF +C +C *** RETURN POINT ****************************************************** +C +30 RETURN +C +C *** ERROR HANDLER ***************************************************** +C +10 IERR = 1 ! Bad FORMAT and/or bad default value + GOTO 30 +C +20 IERR = 2 ! Bad number given by user + GOTO 30 +C + END + + +CC************************************************************************* +CC +CC TOOLBOX LIBRARY v.1.0 (May 1995) +CC +CC Program unit : SUBROUTINE Pushend +CC Purpose : Positions the pointer of a sequential file at its end +CC Simulates the ACCESS='APPEND' clause of a F77L OPEN +CC statement with Standard Fortran commands. +CC +CC ======================= ARGUMENTS / USAGE ============================= +CC +CC Iunit is a INTEGER variable, the file unit which the file is +CC connected to. +CC +CC EXAMPLE: +CC CALL PUSHEND (10) +CC +CC after execution of this code segment, the pointer of unit 10 is +CC pushed to its end. +CC +CC*********************************************************************** +CC + SUBROUTINE Pushend (Iunit) +CC +CC*********************************************************************** +C + LOGICAL OPNED +C +C *** INQUIRE IF Iunit CONNECTED TO FILE ******************************** +C + INQUIRE (UNIT=Iunit, OPENED=OPNED) + IF (.NOT.OPNED) GOTO 25 +C +C *** Iunit CONNECTED, PUSH POINTER TO END ****************************** +C +10 READ (Iunit,'()', ERR=20, END=20) + GOTO 10 +C +C *** RETURN POINT ****************************************************** +C +20 BACKSPACE (Iunit) +25 RETURN + END + + + +CC************************************************************************* +CC +CC TOOLBOX LIBRARY v.1.0 (May 1995) +CC +CC Program unit : SUBROUTINE APPENDEXT +CC Purpose : Fix extension in file name string +CC +CC ======================= ARGUMENTS / USAGE ============================= +CC +CC Filename is the CHARACTER variable with the file name +CC Defext is the CHARACTER variable with extension (including '.', +CC ex. '.DAT') +CC Overwrite is a LOGICAL value, .TRUE. overwrites any existing extension +CC in "Filename" with "Defext", .FALSE. puts "Defext" only if +CC there is no extension in "Filename". +CC +CC EXAMPLE: +CC FILENAME1 = 'TEST.DAT' +CC FILENAME2 = 'TEST.DAT' +CC CALL APPENDEXT (FILENAME1, '.TXT', .FALSE.) +CC CALL APPENDEXT (FILENAME2, '.TXT', .TRUE. ) +CC +CC after execution of this code segment, "FILENAME1" has the value +CC 'TEST.DAT', while "FILENAME2" has the value 'TEST.TXT' +CC +CC*********************************************************************** +CC + SUBROUTINE Appendext (Filename, Defext, Overwrite) +CC +CC*********************************************************************** + CHARACTER*(*) Filename, Defext + LOGICAL Overwrite +C + CALL CHRBLN (Filename, Iend) + IF (Filename(1:1).EQ.' ' .AND. Iend.EQ.1) RETURN ! Filename empty + Idot = INDEX (Filename, '.') ! Append extension ? + IF (Idot.EQ.0) Filename = Filename(1:Iend)//Defext + IF (Overwrite .AND. Idot.NE.0) + & Filename = Filename(:Idot-1)//Defext + RETURN + END + + + + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE POLY3 +C *** FINDS THE REAL ROOTS OF THE THIRD ORDER ALGEBRAIC EQUATION: +C X**3 + A1*X**2 + A2*X + A3 = 0.0 +C THE EQUATION IS SOLVED ANALYTICALLY. +C +C PARAMETERS A1, A2, A3 ARE SPECIFIED BY THE USER. THE MINIMUM +C NONEGATIVE ROOT IS RETURNED IN VARIABLE 'ROOT'. IF NO ROOT IS +C FOUND (WHICH IS GREATER THAN ZERO), ROOT HAS THE VALUE 1D30. +C AND THE FLAG ISLV HAS A VALUE GREATER THAN ZERO. +C +C SOLUTION FORMULA IS FOUND IN PAGE 32 OF: +C MATHEMATICAL HANDBOOK OF FORMULAS AND TABLES +C SCHAUM'S OUTLINE SERIES +C MURRAY SPIEGER, McGRAW-HILL, NEW YORK, 1968 +C (GREEK TRANSLATION: BY SOTIRIOS PERSIDES, ESPI, ATHENS, 1976) +C +C A SPECIAL CASE IS CONSIDERED SEPERATELY ; WHEN A3 = 0, THEN +C ONE ROOT IS X=0.0, AND THE OTHER TWO FROM THE SOLUTION OF THE +C QUADRATIC EQUATION X**2 + A1*X + A2 = 0.0 +C THIS SPECIAL CASE IS CONSIDERED BECAUSE THE ANALYTICAL FORMULA +C DOES NOT YIELD ACCURATE RESULTS (DUE TO NUMERICAL ROUNDOFF ERRORS) +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE POLY3 (A1, A2, A3, ROOT, ISLV) +C + IMPLICIT DOUBLE PRECISION (A-H, O-Z) + PARAMETER (EXPON=1.D0/3.D0, ZERO=0.D0, THET1=120.D0/180.D0, + & THET2=240.D0/180.D0, PI=3.1415926535897932, EPS=1D-50) + DOUBLE PRECISION X(3) +C +C *** SPECIAL CASE : QUADRATIC*X EQUATION ***************************** +C + IF (ABS(A3).LE.EPS) THEN + ISLV = 1 + IX = 1 + X(1) = ZERO + D = A1*A1-4.D0*A2 + IF (D.GE.ZERO) THEN + IX = 3 + SQD = SQRT(D) + X(2) = 0.5*(-A1+SQD) + X(3) = 0.5*(-A1-SQD) + ENDIF + ELSE +C +C *** NORMAL CASE : CUBIC EQUATION ************************************ +C +C DEFINE PARAMETERS Q, R, S, T, D +C + ISLV= 1 + Q = (3.D0*A2 - A1*A1)/9.D0 + R = (9.D0*A1*A2 - 27.D0*A3 - 2.D0*A1*A1*A1)/54.D0 + D = Q*Q*Q + R*R +C +C *** CALCULATE ROOTS ************************************************* +C +C D < 0, THREE REAL ROOTS +C + IF (D.LT.-EPS) THEN ! D < -EPS : D < ZERO + IX = 3 + THET = EXPON*ACOS(R/SQRT(-Q*Q*Q)) + COEF = 2.D0*SQRT(-Q) + X(1) = COEF*COS(THET) - EXPON*A1 + X(2) = COEF*COS(THET + THET1*PI) - EXPON*A1 + X(3) = COEF*COS(THET + THET2*PI) - EXPON*A1 +C +C D = 0, THREE REAL (ONE DOUBLE) ROOTS +C + ELSE IF (D.LE.EPS) THEN ! -EPS <= D <= EPS : D = ZERO + IX = 2 + SSIG = SIGN (1.D0, R) + S = SSIG*(ABS(R))**EXPON + X(1) = 2.D0*S - EXPON*A1 + X(2) = -S - EXPON*A1 +C +C D > 0, ONE REAL ROOT +C + ELSE ! D > EPS : D > ZERO + IX = 1 + SQD = SQRT(D) + SSIG = SIGN (1.D0, R+SQD) ! TRANSFER SIGN TO SSIG + TSIG = SIGN (1.D0, R-SQD) + S = SSIG*(ABS(R+SQD))**EXPON ! EXPONENTIATE ABS() + T = TSIG*(ABS(R-SQD))**EXPON + X(1) = S + T - EXPON*A1 + ENDIF + ENDIF +C +C *** SELECT APPROPRIATE ROOT ***************************************** +C + ROOT = 1.D30 + DO 10 I=1,IX + IF (X(I).GT.ZERO) THEN + ROOT = MIN (ROOT, X(I)) + ISLV = 0 + ENDIF +10 CONTINUE +C +C *** END OF SUBROUTINE POLY3 ***************************************** +C + RETURN + END + + + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE POLY3B +C *** FINDS A REAL ROOT OF THE THIRD ORDER ALGEBRAIC EQUATION: +C X**3 + A1*X**2 + A2*X + A3 = 0.0 +C THE EQUATION IS SOLVED NUMERICALLY (BISECTION). +C +C PARAMETERS A1, A2, A3 ARE SPECIFIED BY THE USER. THE MINIMUM +C NONEGATIVE ROOT IS RETURNED IN VARIABLE 'ROOT'. IF NO ROOT IS +C FOUND (WHICH IS GREATER THAN ZERO), ROOT HAS THE VALUE 1D30. +C AND THE FLAG ISLV HAS A VALUE GREATER THAN ZERO. +C +C RTLW, RTHI DEFINE THE INTERVAL WHICH THE ROOT IS LOOKED FOR. +C +C======================================================================= +C + SUBROUTINE POLY3B (A1, A2, A3, RTLW, RTHI, ROOT, ISLV) +C + IMPLICIT DOUBLE PRECISION (A-H, O-Z) + PARAMETER (ZERO=0.D0, EPS=1D-15, MAXIT=100, NDIV=5) +C + FUNC(X) = X**3.d0 + A1*X**2.0 + A2*X + A3 +C +C *** INITIAL VALUES FOR BISECTION ************************************* +C + X1 = RTLW + Y1 = FUNC(X1) + IF (ABS(Y1).LE.EPS) THEN ! Is low a root? + ROOT = RTLW + GOTO 50 + ENDIF +C +C *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO *********************** +C + DX = (RTHI-RTLW)/FLOAT(NDIV) + DO 10 I=1,NDIV + X2 = X1+DX + Y2 = FUNC (X2) + IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2) .LT. ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO) + X1 = X2 + Y1 = Y2 +10 CONTINUE +C +C *** NO SUBDIVISION WITH SOLUTION FOUND +C + IF (ABS(Y2) .LT. EPS) THEN ! X2 is a root + ROOT = X2 + ELSE + ROOT = 1.d30 + ISLV = 1 + ENDIF + GOTO 50 +C +C *** BISECTION ******************************************************* +C +20 DO 30 I=1,MAXIT + X3 = 0.5*(X1+X2) + Y3 = FUNC (X3) + IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO) + Y2 = Y3 + X2 = X3 + ELSE + Y1 = Y3 + X1 = X3 + ENDIF + IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40 +30 CONTINUE +C +C *** CONVERGED ; RETURN *********************************************** +C +40 X3 = 0.5*(X1+X2) + Y3 = FUNC (X3) + ROOT = X3 + ISLV = 0 +C +50 RETURN +C +C *** END OF SUBROUTINE POLY3B ***************************************** +C + END + + + +ccc PROGRAM DRIVER +ccc DOUBLE PRECISION ROOT +cccC +ccc CALL POLY3 (-1.d0, 1.d0, -1.d0, ROOT, ISLV) +ccc IF (ISLV.NE.0) STOP 'Error in POLY3' +ccc WRITE (*,*) 'Root=', ROOT +cccC +ccc CALL POLY3B (-1.d0, 1.d0, -1.d0, -10.d0, 10.d0, ROOT, ISLV) +ccc IF (ISLV.NE.0) STOP 'Error in POLY3B' +ccc WRITE (*,*) 'Root=', ROOT +cccC +ccc END +C======================================================================= +C +C *** ISORROPIA CODE +C *** FUNCTION EX10 +C *** 10^X FUNCTION ; ALTERNATE OF LIBRARY ROUTINE ; USED BECAUSE IT IS +C MUCH FASTER BUT WITHOUT GREAT LOSS IN ACCURACY. , +C MAXIMUM ERROR IS 2%, EXECUTION TIME IS 42% OF THE LIBRARY ROUTINE +C (ON A 80286/80287 MACHINE, using Lahey FORTRAN 77 v.3.0). +C +C EXPONENT RANGE IS BETWEEN -K AND K (K IS THE REAL ARGUMENT 'K') +C MAX VALUE FOR K: 9.999 +C IF X < -K, X IS SET TO -K, IF X > K, X IS SET TO K +C +C THE EXPONENT IS CALCULATED BY THE PRODUCT ADEC*AINT, WHERE ADEC +C IS THE MANTISSA AND AINT IS THE MAGNITUDE (EXPONENT). BOTH +C MANTISSA AND MAGNITUDE ARE PRE-CALCULATED AND STORED IN LOOKUP +C TABLES ; THIS LEADS TO THE INCREASED SPEED. +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + FUNCTION EX10(X,K) + REAL X, EX10, Y, AINT10, ADEC10, K + INTEGER K1, K2 + COMMON /EXPNC/ AINT10(20), ADEC10(200) +C +C *** LIMIT X TO [-K, K] RANGE ***************************************** +C + Y = MAX(-K, MIN(X,K)) ! MIN: -9.999, MAX: 9.999 +C +C *** GET INTEGER AND DECIMAL PART ************************************* +C + K1 = INT(Y) + K2 = INT(100*(Y-K1)) +C +C *** CALCULATE EXP FUNCTION ******************************************* +C + EX10 = AINT10(K1+10)*ADEC10(K2+100) +C +C *** END OF EXP FUNCTION ********************************************** +C + RETURN + END + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** BLOCK DATA EXPON +C *** CONTAINS DATA FOR EXPONENT ARRAYS NEEDED IN FUNCTION EXP10 +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + BLOCK DATA EXPON +C +C *** Common block definition +C + REAL AINT10, ADEC10 + COMMON /EXPNC/ AINT10(20), ADEC10(200) +C +C *** Integer part +C + DATA AINT10/ + & 0.1000E-08, 0.1000E-07, 0.1000E-06, 0.1000E-05, 0.1000E-04, + & 0.1000E-03, 0.1000E-02, 0.1000E-01, 0.1000E+00, 0.1000E+01, + & 0.1000E+02, 0.1000E+03, 0.1000E+04, 0.1000E+05, 0.1000E+06, + & 0.1000E+07, 0.1000E+08, 0.1000E+09, 0.1000E+10, 0.1000E+11 + & / +C +C *** decimal part +C + DATA (ADEC10(I),I=1,200)/ + & 0.1023E+00, 0.1047E+00, 0.1072E+00, 0.1096E+00, 0.1122E+00, + & 0.1148E+00, 0.1175E+00, 0.1202E+00, 0.1230E+00, 0.1259E+00, + & 0.1288E+00, 0.1318E+00, 0.1349E+00, 0.1380E+00, 0.1413E+00, + & 0.1445E+00, 0.1479E+00, 0.1514E+00, 0.1549E+00, 0.1585E+00, + & 0.1622E+00, 0.1660E+00, 0.1698E+00, 0.1738E+00, 0.1778E+00, + & 0.1820E+00, 0.1862E+00, 0.1905E+00, 0.1950E+00, 0.1995E+00, + & 0.2042E+00, 0.2089E+00, 0.2138E+00, 0.2188E+00, 0.2239E+00, + & 0.2291E+00, 0.2344E+00, 0.2399E+00, 0.2455E+00, 0.2512E+00, + & 0.2570E+00, 0.2630E+00, 0.2692E+00, 0.2754E+00, 0.2818E+00, + & 0.2884E+00, 0.2951E+00, 0.3020E+00, 0.3090E+00, 0.3162E+00, + & 0.3236E+00, 0.3311E+00, 0.3388E+00, 0.3467E+00, 0.3548E+00, + & 0.3631E+00, 0.3715E+00, 0.3802E+00, 0.3890E+00, 0.3981E+00, + & 0.4074E+00, 0.4169E+00, 0.4266E+00, 0.4365E+00, 0.4467E+00, + & 0.4571E+00, 0.4677E+00, 0.4786E+00, 0.4898E+00, 0.5012E+00, + & 0.5129E+00, 0.5248E+00, 0.5370E+00, 0.5495E+00, 0.5623E+00, + & 0.5754E+00, 0.5888E+00, 0.6026E+00, 0.6166E+00, 0.6310E+00, + & 0.6457E+00, 0.6607E+00, 0.6761E+00, 0.6918E+00, 0.7079E+00, + & 0.7244E+00, 0.7413E+00, 0.7586E+00, 0.7762E+00, 0.7943E+00, + & 0.8128E+00, 0.8318E+00, 0.8511E+00, 0.8710E+00, 0.8913E+00, + & 0.9120E+00, 0.9333E+00, 0.9550E+00, 0.9772E+00, 0.1000E+01, + & 0.1023E+01, 0.1047E+01, 0.1072E+01, 0.1096E+01, 0.1122E+01, + & 0.1148E+01, 0.1175E+01, 0.1202E+01, 0.1230E+01, 0.1259E+01, + & 0.1288E+01, 0.1318E+01, 0.1349E+01, 0.1380E+01, 0.1413E+01, + & 0.1445E+01, 0.1479E+01, 0.1514E+01, 0.1549E+01, 0.1585E+01, + & 0.1622E+01, 0.1660E+01, 0.1698E+01, 0.1738E+01, 0.1778E+01, + & 0.1820E+01, 0.1862E+01, 0.1905E+01, 0.1950E+01, 0.1995E+01, + & 0.2042E+01, 0.2089E+01, 0.2138E+01, 0.2188E+01, 0.2239E+01, + & 0.2291E+01, 0.2344E+01, 0.2399E+01, 0.2455E+01, 0.2512E+01, + & 0.2570E+01, 0.2630E+01, 0.2692E+01, 0.2754E+01, 0.2818E+01, + & 0.2884E+01, 0.2951E+01, 0.3020E+01, 0.3090E+01, 0.3162E+01, + & 0.3236E+01, 0.3311E+01, 0.3388E+01, 0.3467E+01, 0.3548E+01, + & 0.3631E+01, 0.3715E+01, 0.3802E+01, 0.3890E+01, 0.3981E+01, + & 0.4074E+01, 0.4169E+01, 0.4266E+01, 0.4365E+01, 0.4467E+01, + & 0.4571E+01, 0.4677E+01, 0.4786E+01, 0.4898E+01, 0.5012E+01, + & 0.5129E+01, 0.5248E+01, 0.5370E+01, 0.5495E+01, 0.5623E+01, + & 0.5754E+01, 0.5888E+01, 0.6026E+01, 0.6166E+01, 0.6310E+01, + & 0.6457E+01, 0.6607E+01, 0.6761E+01, 0.6918E+01, 0.7079E+01, + & 0.7244E+01, 0.7413E+01, 0.7586E+01, 0.7762E+01, 0.7943E+01, + & 0.8128E+01, 0.8318E+01, 0.8511E+01, 0.8710E+01, 0.8913E+01, + & 0.9120E+01, 0.9333E+01, 0.9550E+01, 0.9772E+01, 0.1000E+02 + & / +C +C *** END OF BLOCK DATA EXPON ****************************************** +C + END + + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE PUSHERR +C *** THIS SUBROUTINE SAVES AN ERROR MESSAGE IN THE ERROR STACK +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE PUSHERR (IERR,ERRINF) + INCLUDE 'isrpia.inc' + CHARACTER ERRINF*(*) +C +C *** SAVE ERROR CODE IF THERE IS ANY SPACE *************************** +C + IF (NOFER.LT.NERRMX) THEN + NOFER = NOFER + 1 + ERRSTK(NOFER) = IERR + ERRMSG(NOFER) = ERRINF + STKOFL =.FALSE. + ELSE + STKOFL =.TRUE. ! STACK OVERFLOW + ENDIF +C +C *** END OF SUBROUTINE PUSHERR **************************************** +C + END + +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE ISERRINF +C *** THIS SUBROUTINE OBTAINS A COPY OF THE ERROR STACK (& MESSAGES) +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE ISERRINF (ERRSTKI, ERRMSGI, NOFERI, STKOFLI) + INCLUDE 'isrpia.inc' + CHARACTER ERRMSGI*40 + INTEGER ERRSTKI + LOGICAL STKOFLI + DIMENSION ERRMSGI(NERRMX), ERRSTKI(NERRMX) +C +C *** OBTAIN WHOLE ERROR STACK **************************************** +C + DO 10 I=1,NOFER ! Error messages & codes + ERRSTKI(I) = ERRSTK(I) + ERRMSGI(I) = ERRMSG(I) + 10 CONTINUE +C + STKOFLI = STKOFL + NOFERI = NOFER +C + RETURN +C +C *** END OF SUBROUTINE ISERRINF *************************************** +C + END +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE ERRSTAT +C *** THIS SUBROUTINE REPORTS ERROR MESSAGES TO UNIT 'IO' +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE ERRSTAT (IO,IERR,ERRINF) + INCLUDE 'isrpia.inc' + CHARACTER CER*4, NCIS*29, NCIF*27, NSIS*26, NSIF*24, ERRINF*(*) + DATA NCIS /'NO CONVERGENCE IN SUBROUTINE '/, + & NCIF /'NO CONVERGENCE IN FUNCTION ' /, + & NSIS /'NO SOLUTION IN SUBROUTINE ' /, + & NSIF /'NO SOLUTION IN FUNCTION ' / +C +C *** WRITE ERROR IN CHARACTER ***************************************** +C + WRITE (CER,'(I4)') IERR + CALL RPLSTR (CER, ' ', '0',IOK) ! REPLACE BLANKS WITH ZEROS + CALL CHRBLN (ERRINF, IEND) ! LAST POSITION OF ERRINF CHAR +C +C *** WRITE ERROR TYPE (FATAL, WARNING ) ******************************* +C + IF (IERR.EQ.0) THEN + WRITE (IO,1000) 'NO ERRORS DETECTED ' + GOTO 10 +C + ELSE IF (IERR.LT.0) THEN + WRITE (IO,1000) 'ERROR STACK EXHAUSTED ' + GOTO 10 +C + ELSE IF (IERR.GT.1000) THEN + WRITE (IO,1100) 'FATAL',CER +C + ELSE + WRITE (IO,1100) 'WARNING',CER + ENDIF +C +C *** WRITE ERROR MESSAGE ********************************************** +C +C FATAL MESSAGES +C + IF (IERR.EQ.1001) THEN + CALL CHRBLN (SCASE, IEND) + WRITE (IO,1000) 'CASE NOT SUPPORTED IN CALCMR ['//SCASE(1:IEND) + & //']' +C + ELSEIF (IERR.EQ.1002) THEN + CALL CHRBLN (SCASE, IEND) + WRITE (IO,1000) 'CASE NOT SUPPORTED ['//SCASE(1:IEND)//']' +C +C WARNING MESSAGES +C + ELSEIF (IERR.EQ.0001) THEN + WRITE (IO,1000) NSIS,ERRINF +C + ELSEIF (IERR.EQ.0002) THEN + WRITE (IO,1000) NCIS,ERRINF +C + ELSEIF (IERR.EQ.0003) THEN + WRITE (IO,1000) NSIF,ERRINF +C + ELSEIF (IERR.EQ.0004) THEN + WRITE (IO,1000) NCIF,ERRINF +C + ELSE IF (IERR.EQ.0019) THEN + WRITE (IO,1000) 'HNO3(aq) AFFECTS H+, WHICH '// + & 'MIGHT AFFECT SO4/HSO4 RATIO' + WRITE (IO,1000) 'DIRECT INCREASE IN H+ [',ERRINF(1:IEND),'] %' +C + ELSE IF (IERR.EQ.0020) THEN + IF (W(4).GT.TINY .AND. W(5).GT.TINY) THEN + WRITE (IO,1000) 'HSO4-SO4 EQUILIBRIUM MIGHT AFFECT HNO3,' + & //'HCL DISSOLUTION' + ELSE + WRITE (IO,1000) 'HSO4-SO4 EQUILIBRIUM MIGHT AFFECT NH3 ' + & //'DISSOLUTION' + ENDIF + WRITE (IO,1000) 'DIRECT DECREASE IN H+ [',ERRINF(1:IEND),'] %' +C + ELSE IF (IERR.EQ.0021) THEN + WRITE (IO,1000) 'HNO3(aq),HCL(aq) AFFECT H+, WHICH '// + & 'MIGHT AFFECT SO4/HSO4 RATIO' + WRITE (IO,1000) 'DIRECT INCREASE IN H+ [',ERRINF(1:IEND),'] %' +C + ELSE IF (IERR.EQ.0022) THEN + WRITE (IO,1000) 'HCL(g) EQUILIBRIUM YIELDS NONPHYSICAL '// + & 'DISSOLUTION' + WRITE (IO,1000) 'A TINY AMOUNT [',ERRINF(1:IEND),'] IS '// + & 'ASSUMED TO BE DISSOLVED' +C + ELSEIF (IERR.EQ.0033) THEN + WRITE (IO,1000) 'HCL(aq) AFFECTS H+, WHICH '// + & 'MIGHT AFFECT SO4/HSO4 RATIO' + WRITE (IO,1000) 'DIRECT INCREASE IN H+ [',ERRINF(1:IEND),'] %' +C + ELSEIF (IERR.EQ.0050) THEN + WRITE (IO,1000) 'TOO MUCH SODIUM GIVEN AS INPUT.' + WRITE (IO,1000) 'REDUCED TO COMPLETELY NEUTRALIZE SO4,Cl,NO3.' + WRITE (IO,1000) 'EXCESS SODIUM IS IGNORED.' +C + ELSEIF (IERR.EQ.0051) THEN + WRITE (IO,1000) 'TOO MUCH CALCIUM GIVEN AS INPUT.' + WRITE (IO,1000) 'REDUCED TO COMPLETELY NEUTRALIZE SO4,Cl,NO3.' + WRITE (IO,1000) 'EXCESS CALCIUM IS IGNORED.' +C + ELSEIF (IERR.EQ.0052) THEN + WRITE (IO,1000) 'TOO MUCH SODIUM (+Ca) GIVEN AS INPUT.' + WRITE (IO,1000) 'REDUCED TO COMPLETELY NEUTRALIZE SO4,Cl,NO3.' + WRITE (IO,1000) 'EXCESS SODIUM IS IGNORED.' +C + ELSEIF (IERR.EQ.0053) THEN + WRITE (IO,1000) 'TOO MUCH MAGNESIUM (+Ca,Na) GIVEN AS INPUT.' + WRITE (IO,1000) 'REDUCED TO COMPLETELY NEUTRALIZE SO4,Cl,NO3.' + WRITE (IO,1000) 'EXCESS MAGNESIUM IS IGNORED.' +C + ELSEIF (IERR.EQ.0054) THEN + WRITE (IO,1000) 'TOO MUCH POTASSIUM(+Ca,Na,Mg) GIVEN AS INPUT.' + WRITE (IO,1000) 'REDUCED TO COMPLETELY NEUTRALIZE SO4,Cl,NO3.' + WRITE (IO,1000) 'EXCESS POTASSIUM IS IGNORED.' +C + ELSE + WRITE (IO,1000) 'NO DIAGNOSTIC MESSAGE AVAILABLE' + ENDIF +C +10 RETURN +C +C *** FORMAT STATEMENTS ************************************* +C +1000 FORMAT (1X,A:A:A:A:A) +1100 FORMAT (1X,A,' ERROR [',A4,']:') +C +C *** END OF SUBROUTINE ERRSTAT ***************************** +C + END +C======================================================================= +C +C *** ISORROPIA CODE +C *** SUBROUTINE ISORINF +C *** THIS SUBROUTINE PROVIDES INFORMATION ABOUT ISORROPIA +C +C ======================== ARGUMENTS / USAGE =========================== +C +C OUTPUT: +C 1. [VERSI] +C CHARACTER*15 variable. +C Contains version-date information of ISORROPIA +C +C 2. [NCMP] +C INTEGER variable. +C The number of components needed in input array WI +C (or, the number of major species accounted for by ISORROPIA) +C +C 3. [NION] +C INTEGER variable +C The number of ions considered in the aqueous phase +C +C 4. [NAQGAS] +C INTEGER variable +C The number of undissociated species found in aqueous aerosol +C phase +C +C 5. [NSOL] +C INTEGER variable +C The number of solids considered in the solid aerosol phase +C +C 6. [NERR] +C INTEGER variable +C The size of the error stack (maximum number of errors that can +C be stored before the stack exhausts). +C +C 7. [TIN] +C DOUBLE PRECISION variable +C The value used for a very small number. +C +C 8. [GRT] +C DOUBLE PRECISION variable +C The value used for a very large number. +C +C *** COPYRIGHT 1996-2012, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY, +C *** GEORGIA INSTITUTE OF TECHNOLOGY +C *** WRITTEN BY ATHANASIOS NENES +C *** UPDATED BY CHRISTOS FOUNTOUKIS +C *** UPDATE|ADJOINT BY SHANNON CAPPS +C +C======================================================================= +C + SUBROUTINE ISORINF (VERSI, NCMP, NION, NAQGAS, NSOL, NERR, TIN, + & GRT) + INCLUDE 'isrpia.inc' + CHARACTER VERSI*(*) +C +C *** ASSIGN INFO ******************************************************* +C + VERSI = VERSION + NCMP = NCOMP + NION = NIONS + NAQGAS = NGASAQ + NSOL = NSLDS + NERR = NERRMX + TIN = TINY + GRT = GREAT +C + RETURN +C +C *** END OF SUBROUTINE ISORINF ******************************************* +C + END