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Expose partial molar thermo properties to MATLAB #1761

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merged 5 commits into from
Aug 15, 2024

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@ischoegl ischoegl commented Aug 6, 2024

Changes proposed in this pull request

Expose partial molar thermo properties to MATLAB, and remove mislabeled reference state enthalpies_RT. The fix sidesteps the discussion of "standard state" vs "reference state" nomenclature of #522, and instead focuses on quantities that are relevant to the actual state. Added properties are:

  • ThermoPhase.partialMolarEnthalpies
  • ThermoPhase.partialMolarEntropies
  • ThermoPhase.partialMolarIntEnergies
  • ThermoPhase.partialMolarCp
  • ThermoPhase.partialMolarVolumes
  • ThermoPhase.electrochemicalPotentials

If applicable, fill in the issue number this pull request is fixing

Closes #522

If applicable, provide an example illustrating new features this pull request is introducing

>> gas = Solution('h2o2.yaml');
>> gas.TPX = {300, OneAtm, 'H2:1,O2:1'};
>> gas.equilibrate('HP');
>> gas.partialMolarEnthalpies

ans =

   1.0e+08 *

    0.8545    2.7231    3.0389    0.9457    1.2587   -1.1919    1.4706    0.4063    0.5432    0.8945

>> gas.partialMolarEnthalpies * gas.X'

ans =

   6.6029e+04

>> gas.H

ans =

   6.6029e+04

Checklist

  • The pull request includes a clear description of this code change
  • Commit messages have short titles and reference relevant issues
  • Build passes (scons build & scons test) and unit tests address code coverage
  • Style & formatting of contributed code follows contributing guidelines
  • The pull request is ready for review

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codecov bot commented Aug 6, 2024

Codecov Report

Attention: Patch coverage is 59.52381% with 17 lines in your changes missing coverage. Please review.

Project coverage is 73.13%. Comparing base (9d0e54a) to head (682bde8).
Report is 31 commits behind head on main.

Files Patch % Lines
src/clib/ct.cpp 59.52% 17 Missing ⚠️
Additional details and impacted files
@@           Coverage Diff           @@
##             main    #1761   +/-   ##
=======================================
  Coverage   73.12%   73.13%           
=======================================
  Files         381      381           
  Lines       54175    54217   +42     
  Branches     9226     9224    -2     
=======================================
+ Hits        39615    39650   +35     
- Misses      11600    11607    +7     
  Partials     2960     2960           

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@ischoegl ischoegl marked this pull request as ready for review August 6, 2024 11:52
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Thanks, @ischoegl. This looks good to me.

@speth speth merged commit 4c8f9e9 into Cantera:main Aug 15, 2024
49 of 50 checks passed
@ischoegl ischoegl deleted the matlab-thermo branch August 19, 2024 12:46
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Make Matlab species thermo properties consistent and useful
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