[Test] Add SRK example input file and set up thermo consistency tests

Cantera · Jan 13, 2023 · b02fa1a · b02fa1a
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diff --git a/test/data/co2_SRK_example.yaml b/test/data/co2_SRK_example.yaml
@@ -0,0 +1,129 @@
+units: {length: cm, quantity: mol, activation-energy: cal/mol}
+
+phases:
+- name: CO2-PR
+  species: [CO2, H2O, H2, CO, CH4, O2, N2]
+  thermo: Soave-Redlich-Kwong
+  kinetics: gas
+  reactions: all
+  state: {T: 300, P: 1 atm, mole-fractions: {CO2: 0.99, H2: 0.01}}
+
+
+species:
+- name: CO2
+  composition: {C: 1, O: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13,
+      -4.83719697e+04, 9.90105222]
+    - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14,
+      -4.8759166e+04, 2.27163806]
+    note: L7/88
+  equation-of-state:
+    model: Soave-Redlich-Kwong
+    a: 3.700552E+11
+    b: 29.6547
+    acentric-factor: 0.228
+- name: H2O
+  composition: {H: 2, O: 1}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12,
+      -3.02937267e+04, -0.849032208]
+    - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14,
+      -3.00042971e+04, 4.9667701]
+    note: L8/89
+  equation-of-state:
+    model: Soave-Redlich-Kwong
+    a: 5.608487E+11
+    b: 21.1282
+    acentric-factor: 0.344
+- name: H2
+  composition: {H: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
+      -917.935173, 0.683010238]
+    - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14,
+      -950.158922, -3.20502331]
+    note: TPIS78
+  equation-of-state:
+    model: Soave-Redlich-Kwong
+    a: 2.494771E+10
+    b: 18.4290
+    acentric-factor: -0.22
+- name: CO
+  composition: {C: 1, O: 1}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13,
+      -1.4344086e+04, 3.50840928]
+    - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14,
+      -1.41518724e+04, 7.81868772]
+    note: TPIS79
+  equation-of-state:
+    model: Soave-Redlich-Kwong
+    a: 1.502575E+11
+    b: 27.4578
+    acentric-factor: 0.049
+- name: CH4
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+    note: L8/88
+  equation-of-state:
+    model: Soave-Redlich-Kwong
+    a: 2.333891E+11
+    b: 29.8499
+    acentric-factor: 0.01
+- name: O2
+  composition: {O: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
+      -1063.94356, 3.65767573]
+    - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14,
+      -1088.45772, 5.45323129]
+    note: TPIS89
+  equation-of-state:
+    model: Soave-Redlich-Kwong
+    a: 1.400265E+11
+    b: 22.0823
+    acentric-factor: 0.022
+- name: N2
+  composition: {N: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [300.0, 1000.0, 5000.0]
+    data:
+    - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12,
+      -1020.8999, 3.950372]
+    - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15,
+      -922.7977, 5.980528]
+    note: '121286'
+  equation-of-state:
+    model: Soave-Redlich-Kwong
+    a: 1.388390E+11
+    b: 31.2734
+    acentric-factor: 0.04
+
+
+reactions:
+- equation: CO2 + H2 <=> CO + H2O  # Reaction 1
+  rate-constant: {A: 1.2E+3, b: 0, Ea: 0}
diff --git a/test/data/consistency-cases.yaml b/test/data/consistency-cases.yaml
@@ -55,6 +55,15 @@ peng-robinson:
   - {T: 320, P: 200 bar, X: {CO2: 0.3, CH4: 0.5, H2O: 0.2}}
   - {T: 600, P: 200 bar, X: {CO2: 0.4, CH4: 0.2, H2O: 0.4}}
 
+soave-redlich-kwong:
+  setup:
+    file: co2_SRK_example.yaml
+    rtol_fd: 1e-5
+  states:
+  - {T: 300, P: 101325, X: {CO2: 0.7, CH4: 0.2, H2O: 0.1}}
+  - {T: 320, P: 200 bar, X: {CO2: 0.3, CH4: 0.5, H2O: 0.2}}
+  - {T: 600, P: 200 bar, X: {CO2: 0.4, CH4: 0.2, H2O: 0.4}}
+
 ideal-molal-solution:
   setup:
     file: thermo-models.yaml

diff --git a/test/thermo/consistency.cpp b/test/thermo/consistency.cpp
@@ -606,6 +606,12 @@ INSTANTIATE_TEST_SUITE_P(PengRobinson, TestConsistency,
         testing::ValuesIn(getStates("peng-robinson")))
 );
 
+INSTANTIATE_TEST_SUITE_P(SoaveRedlichKwong, TestConsistency,
+    testing::Combine(
+        testing::Values(getSetup("soave-redlich-kwong")),
+        testing::ValuesIn(getStates("soave-redlich-kwong")))
+);
+
 INSTANTIATE_TEST_SUITE_P(IdealMolalSolution, TestConsistency,
     testing::Combine(
         testing::Values(getSetup("ideal-molal-solution")),