[UnitTests] Simplify Blowers-Masel input

test/data/BM-ptcombust-Motz-Wise.yaml

@@ -1,116 +0,0 @@
-description: |-
-  This is a test input file for Motz Wise correction for interface
-  Blowers Masel reaction tests. This file is tweaked from the model
-  made by Deutschmann, and it has no physical sense, which should only
-  be used for tests.
-  See https://www.detchem.com/mechanisms for original model.
-  Ref:- 1.) Deutschmann et al., 26th Symp. (Intl.) on Combustion, 1996
-            pp. 1747-1754
-  -----------------------------------------------------------------------
-generator: cti2yaml
-cantera-version: 2.5.0
-date: Wed, 11 Dec 2019 16:59:14 -0500
-input-files: [ptcombust.cti]
-
-units: {length: cm, quantity: mol, activation-energy: J/mol}
-
-phases:
-- name: gas
-  thermo: ideal-gas
-  elements: [O, H, C, N, Ar]
-  species:
-  - gri30.yaml/species: [H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S),
-      CH3, CH4, CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3,
-      C2H4, C2H5, C2H6, HCCO, CH2CO, HCCOH, AR, N2]
-  skip-undeclared-elements: true
-  kinetics: gas
-  reactions:
-  - gri30.yaml/reactions: declared-species
-  transport: mixture-averaged
-  state:
-    T: 300.0
-    P: 1.01325e+05
-    X: {CH4: 0.095, O2: 0.21, AR: 0.79}
-- name: Pt_surf
-  thermo: ideal-surface
-  adjacent-phases: [gas]
-  elements: [Pt, H, O, C]
-  species: [PT(S), H(S), H2O(S), OH(S), O(S)]
-  Motz-Wise: true
-  kinetics: surface
-  reactions: all
-  state:
-    T: 900.0
-    coverages: {O(S): 0.0, PT(S): 0.5, H(S): 0.5}
-  site-density: 2.7063e-09
-
-species:
-- name: PT(S)
-  composition: {Pt: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [300.0, 1000.0, 3000.0]
-    data:
-    - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
-    - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
-- name: H(S)
-  composition: {H: 1, Pt: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [300.0, 1000.0, 3000.0]
-    data:
-    - [-1.3029877, 5.4173199e-03, 3.1277972e-07, -3.2328533e-09, 1.136282e-12,
-      -4227.7075, 5.8743238]
-    - [1.0696996, 1.543223e-03, -1.5500922e-07, -1.6573165e-10, 3.8359347e-14,
-      -5054.6128, -7.1555238]
-- name: H2O(S)
-  composition: {O: 1, H: 2, Pt: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [300.0, 1000.0, 3000.0]
-    data:
-    - [-2.7651553, 0.013315115, 1.0127695e-06, -7.1820083e-09, 2.2813776e-12,
-      -3.6398055e+04, 12.098145]
-    - [2.5803051, 4.9570827e-03, -4.6894056e-07, -5.2633137e-10, 1.1998322e-13,
-      -3.8302234e+04, -17.406322]
-- name: OH(S)
-  composition: {O: 1, H: 1, Pt: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [300.0, 1000.0, 3000.0]
-    data:
-    - [-2.0340881, 9.3662683e-03, 6.6275214e-07, -5.2074887e-09, 1.7088735e-12,
-      -2.5319949e+04, 8.9863186]
-    - [1.8249973, 3.2501565e-03, -3.1197541e-07, -3.4603206e-10, 7.9171472e-14,
-      -2.6685492e+04, -12.280891]
-- name: O(S)
-  composition: {O: 1, Pt: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [300.0, 1000.0, 3000.0]
-    data:
-    - [-0.94986904, 7.4042305e-03, -1.0451424e-06, -6.112042e-09, 3.3787992e-12,
-      -1.3209912e+04, 3.6137905]
-    - [1.945418, 9.1761647e-04, -1.1226719e-07, -9.9099624e-11, 2.4307699e-14,
-      -1.4005187e+04, -11.531663]
-
-reactions:
-- equation: 2 H(S) => H2 + 2 PT(S)  # Reaction 1
-  type: Blowers-Masel
-  rate-constant: {A: 3.7e+21, b: 0, Ea0: 67400, w: 1000000}
-  coverage-dependencies:
-    H(S): {a: 0.0, m: 0.0, E: -6000.0}
-- equation: H + PT(S) => H(S)  # Reaction 2
-  type: Blowers-Masel
-  sticking-coefficient: {A: 1.0, b: 0, Ea0: 0, w: 1000000}
-- equation: H2O + PT(S) => H2O(S)  # Reaction 3
-  type: Blowers-Masel
-  sticking-coefficient: {A: 0.75, b: 0, Ea0: 0, w: 1000000}
-- equation: O2 + 2 PT(S) => 2 O(S)  # Reaction 4
-  type: Blowers-Masel
-  sticking-coefficient: {A: 0.023, b: 0, Ea0: 0, w: 1000000}
-  Motz-Wise: false
-- equation: OH + PT(S) => OH(S)  # Reaction 5
-  type: Blowers-Masel
-  sticking-coefficient: {A: 1.0, b: 0, Ea0: 0, w: 100000}
-  Motz-Wise: true

test/data/blowers-masel.yaml

@@ -1,12 +1,13 @@
 description: |-
   This is a test input file for interface Blowers Masel reaction tests.
-  This file is tweaked from the model made by Deutschmann, and it has
-  no physical sense, which should only be used for tests.
+  While input data are adapted from Deutschmann et al., they are not 
+  physically relevant, and thus should only be used for testing purposes.
   See https://www.detchem.com/mechanisms for original model.
   Ref:- 1.) Deutschmann et al., 26th Symp. (Intl.) on Combustion, 1996
             pp. 1747-1754
-  -----------------------------------------------------------------------
-generator: cti2yaml
+  -----------------------------------------------------------------------   
+
+generator: cti2yaml + manual edits
 cantera-version: 2.5.0
 date: Wed, 11 Dec 2019 16:59:14 -0500
 input-files: [ptcombust.cti]
@@ -30,63 +31,27 @@ phases:
   thermo: ideal-surface
   adjacent-phases: [gas]
   elements: [Pt, H, O, C]
-  species: [{Pt-surf-species: all}]
+  species:
+  - ptcombust.yaml/species: [PT(S), H(S), H2O(S), OH(S), O(S)]
   kinetics: surface
   reactions: [Pt-reactions]
   state:
     T: 900.0
     coverages: {O(S): 0.0, PT(S): 0.5, H(S): 0.5}
   site-density: 2.7063e-09
-
-Pt-surf-species:
-- name: PT(S)
-  composition: {Pt: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [300.0, 1000.0, 3000.0]
-    data:
-    - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
-    - [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
-- name: H(S)
-  composition: {H: 1, Pt: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [300.0, 1000.0, 3000.0]
-    data:
-    - [-1.3029877, 5.4173199e-03, 3.1277972e-07, -3.2328533e-09, 1.136282e-12,
-      -4227.7075, 5.8743238]
-    - [1.0696996, 1.543223e-03, -1.5500922e-07, -1.6573165e-10, 3.8359347e-14,
-      -5054.6128, -7.1555238]
-- name: H2O(S)
-  composition: {O: 1, H: 2, Pt: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [300.0, 1000.0, 3000.0]
-    data:
-    - [-2.7651553, 0.013315115, 1.0127695e-06, -7.1820083e-09, 2.2813776e-12,
-      -3.6398055e+04, 12.098145]
-    - [2.5803051, 4.9570827e-03, -4.6894056e-07, -5.2633137e-10, 1.1998322e-13,
-      -3.8302234e+04, -17.406322]
-- name: OH(S)
-  composition: {O: 1, H: 1, Pt: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [300.0, 1000.0, 3000.0]
-    data:
-    - [-2.0340881, 9.3662683e-03, 6.6275214e-07, -5.2074887e-09, 1.7088735e-12,
-      -2.5319949e+04, 8.9863186]
-    - [1.8249973, 3.2501565e-03, -3.1197541e-07, -3.4603206e-10, 7.9171472e-14,
-      -2.6685492e+04, -12.280891]
-- name: O(S)
-  composition: {O: 1, Pt: 1}
-  thermo:
-    model: NASA7
-    temperature-ranges: [300.0, 1000.0, 3000.0]
-    data:
-    - [-0.94986904, 7.4042305e-03, -1.0451424e-06, -6.112042e-09, 3.3787992e-12,
-      -1.3209912e+04, 3.6137905]
-    - [1.945418, 9.1761647e-04, -1.1226719e-07, -9.9099624e-11, 2.4307699e-14,
-      -1.4005187e+04, -11.531663]
+- name: Pt_motz_wise
+  thermo: ideal-surface
+  adjacent-phases: [gas]
+  elements: [Pt, H, O, C]
+  species:
+  - ptcombust.yaml/species: [PT(S), H(S), H2O(S), OH(S), O(S)]
+  kinetics: surface
+  reactions: [Pt-reactions]
+  state:
+    T: 900.0
+    coverages: {O(S): 0.0, PT(S): 0.5, H(S): 0.5}
+  site-density: 2.7063e-09
+  Motz-Wise: true
 
 gas-reactions:
 - equation: O + H2 <=> H + OH  # Reaction 1
@@ -108,10 +73,12 @@ Pt-reactions:
 - equation: O2 + 2 PT(S) => 2 O(S)  # Reaction 4
   type: Blowers-Masel
   sticking-coefficient: {A: 0.023, b: 0, Ea0: 0, w: 1000000}
+  Motz-Wise: false
 - equation: OH + PT(S) => OH(S)  # Reaction 5
   type: Blowers-Masel
   sticking-coefficient: {A: 1.0, b: 0, Ea0: 0, w: 100000}
-- equation: H2 + 2 PT(s) => 2 H(s)
+  Motz-Wise: true
+- equation: H2 + 2 PT(s) => 2 H(s)  # Reaction 6
   type: Blowers-Masel
   rate-constant: {A: 4.4579e10, b: 0.5, Ea0: 0.0, w: 1000000}
   orders: {H2: 1.0, PT(s): 1.0}

test/kinetics/kineticsFromYaml.cpp

@@ -379,7 +379,7 @@ TEST(Kinetics, InterfaceKineticsFromYaml)
 
 TEST(Kinetics, BMInterfaceKineticsFromYaml)
 {
-    auto soln = newInterface("BM_test.yaml", "Pt_surf");
+    auto soln = newInterface("blowers-masel.yaml", "Pt_surf");
     auto kin = soln->kinetics();
     EXPECT_EQ(kin->nReactions(), (size_t) 6);
     EXPECT_EQ(kin->nTotalSpecies(), (size_t) 14);
@@ -656,7 +656,7 @@ TEST_F(ReactionToYaml, unconvertible2)
 
 TEST_F(ReactionToYaml, BlowersMasel)
 {
-    soln = newSolution("BM_test.yaml", "gas");
+    soln = newSolution("blowers-masel.yaml", "gas");
     soln->thermo()->setState_TPY(1100, 0.1 * OneAtm, "O:0.01, H2:0.8, O2:0.19");
     duplicateReaction(0);
     EXPECT_TRUE(std::dynamic_pointer_cast<BlowersMaselRate>(duplicate->rate()));
@@ -665,8 +665,8 @@ TEST_F(ReactionToYaml, BlowersMasel)
 
 TEST_F(ReactionToYaml, BlowersMaselInterface)
 {
-    auto gas = newSolution("BM_test.yaml", "gas");
-    soln = newSolution("BM_test.yaml", "Pt_surf", "None", {gas});
+    auto gas = newSolution("blowers-masel.yaml", "gas");
+    soln = newSolution("blowers-masel.yaml", "Pt_surf", "None", {gas});
     gas->thermo()->setState_TPY(1100, 0.1 * OneAtm, "O:0.01, H2:0.8, O2:0.19");
     soln->thermo()->setState_TP(1100, 0.1 * OneAtm);
     auto surf = std::dynamic_pointer_cast<SurfPhase>(soln->thermo());