mirror of
https://github.com/Cantera/cantera.git
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reduce the test input files and modify the tests to keep them working
This commit is contained in:
12Chao
committed by
Steven C. DeCaluwe
Steven C. DeCaluwe
parent
5513452d6b
commit
448c281c3c
@@ -1086,10 +1086,10 @@ class TestReaction(utilities.CanteraTest):
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r = ct.BlowersMaselReaction({'O':1, 'H2':1}, {'H':1, 'OH':1})
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r.rate = ct.BlowersMasel(3.87e1, 2.7, 6260*1000*4.184, 1e9*1000*4.184)
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gas1 = ct.Solution('BM_example.yaml')
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gas1 = ct.Solution('BM_test.yaml')
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gas2 = ct.Solution(thermo='IdealGas', kinetics='GasKinetics',
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species=self.species, reactions=[r])
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species=gas1.species(), reactions=[r])
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gas1.TP = self.gas.TP
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gas2.TP = self.gas.TP
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@@ -1102,13 +1102,13 @@ class TestReaction(utilities.CanteraTest):
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gas1.net_rates_of_progress[0], rtol=1e-7)
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def test_Blowers_Masel_rate(self):
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gas = ct.Solution('BM_example.yaml')
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gas = ct.Solution('BM_test.yaml')
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R = gas.reaction(0)
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self.assertNear(R.rate(gas.T, gas.delta_enthalpy[0]),
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gas.forward_rate_constants[0], rtol=1e-7)
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def test_negative_A_blowersmasel(self):
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species = ct.Species.listFromFile('BM_example.yaml')
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species = ct.Solution('BM_test.yaml').species()
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r = ct.BlowersMaselReaction({'O':1, 'H2':1}, {'H':1, 'OH':1})
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r.rate = ct.BlowersMasel(-3.87e1, 2.7, 6260*1000*4.184, 1e9)
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@@ -1123,7 +1123,7 @@ class TestReaction(utilities.CanteraTest):
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species=species, reactions=[r])
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def test_Blowers_Masel_change_enthalpy(self):
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gas = ct.Solution('BM_example.yaml')
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gas = ct.Solution('BM_test.yaml')
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r = gas.reaction(0)
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E0 = r.rate.intrinsic_activation_energy
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w = r.rate.bond_energy
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@@ -1183,10 +1183,11 @@ class TestReaction(utilities.CanteraTest):
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self.assertNear(surf1.net_rates_of_progress[1],
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surf2.net_rates_of_progress[0])
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def test_BMinterface(self):
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gas = ct.Solution('BM_ptcombust.yaml')
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surf1 = ct.Interface('BM_ptcombust.yaml', 'Pt_surf', [gas])
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r1 = ct.BMInterfaceReaction()
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def test_BlowersMaselinterface(self):
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gas = ct.Solution('gri30.yaml')
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gas.TPX = 300, ct.one_atm, {"CH4": 0.095, "O2": 0.21, "AR": 0.79}
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surf1 = ct.Interface('BM_test.yaml', 'Pt_surf', [gas])
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r1 = ct.BlowersMaselInterfaceReaction()
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r1.reactants = 'H(S):2'
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r1.products = 'H2:1, PT(S):2'
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r1.rate = ct.BlowersMasel(3.7e20, 0, 67.4e6, 1e9)
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@@ -1318,7 +1319,7 @@ class TestReaction(utilities.CanteraTest):
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self.assertNear(kf[4], kf[5])
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def test_modify_BlowersMasel(self):
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gas = ct.Solution('BM_example.yaml')
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gas = ct.Solution('BM_test.yaml')
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gas.X = 'H2:0.1, H2O:0.2, O2:0.7, O:1e-4, OH:1e-5, H:2e-5'
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gas.TP = self.gas.TP
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R = gas.reaction(0)
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@@ -1399,8 +1400,9 @@ class TestReaction(utilities.CanteraTest):
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self.assertNear(2.0 * k1[9], k2[9]) # sticking coefficient = 1.0
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def test_modify_BMinterface(self):
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gas = ct.Solution('BM_ptcombust.yaml', 'gas')
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surf = ct.Interface('BM_ptcombust.yaml', 'Pt_surf', [gas])
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gas = ct.Solution('gri30.yaml')
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gas.TPX = 300, ct.one_atm, {"CH4": 0.095, "O2": 0.21, "AR": 0.79}
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surf = ct.Interface('BM_test.yaml', 'Pt_surf', [gas])
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surf.coverages = 'O(S):0.1, PT(S):0.5, H(S):0.4'
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gas.TP = surf.TP
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@@ -1419,8 +1421,9 @@ class TestReaction(utilities.CanteraTest):
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self.assertNear(k2, k3)
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def test_modify_BMsticking(self):
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gas = ct.Solution('BM_ptcombust.yaml', 'gas')
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surf = ct.Interface('BM_ptcombust.yaml', 'Pt_surf', [gas])
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gas = ct.Solution('gri30.yaml')
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gas.TPX = 300, ct.one_atm, {"CH4": 0.095, "O2": 0.21, "AR": 0.79}
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surf = ct.Interface('BM_test.yaml', 'Pt_surf', [gas])
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surf.coverages = 'O(S):0.1, PT(S):0.5, H(S):0.4'
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gas.TP = surf.TP
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@@ -1434,8 +1437,9 @@ class TestReaction(utilities.CanteraTest):
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def test_BMmotz_wise(self):
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# Motz & Wise off for all reactions
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gas1 = ct.Solution('BM_ptcombust.yaml', 'gas')
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surf1 = ct.Interface('BM_ptcombust.yaml', 'Pt_surf', [gas1])
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gas1 = ct.Solution('gri30.yaml')
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gas1.TPX = 300, ct.one_atm, {"CH4": 0.095, "O2": 0.21, "AR": 0.79}
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surf1 = ct.Interface('BM_test.yaml', 'Pt_surf', [gas1])
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surf1.coverages = 'O(S):0.1, PT(S):0.5, H(S):0.4'
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gas1.TP = surf1.TP
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@@ -95,21 +95,22 @@ species:
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reactions:
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- equation: 2 H(S) => H2 + 2 PT(S) # Reaction 1
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type: surface-Blowers-Masel
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type: Blowers-Masel
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rate-constant: {A: 3.7e+21, b: 0, Ea0: 67400, w: 1000000}
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coverage-dependencies:
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H(S): {a: 0.0, m: 0.0, E: -6000.0}
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- equation: H + PT(S) => H(S) # Reaction 2
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type: surface-Blowers-Masel
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type: Blowers-Masel
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sticking-coefficient: {A: 1.0, b: 0, Ea0: 0, w: 1000000}
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- equation: H2O + PT(S) => H2O(S) # Reaction 3
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type: surface-Blowers-Masel
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type: Blowers-Masel
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sticking-coefficient: {A: 0.75, b: 0, Ea0: 0, w: 1000000}
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- equation: O2 + 2 PT(S) => 2 O(S) # Reaction 4
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type: surface-Blowers-Masel
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type: Blowers-Masel
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sticking-coefficient: {A: 0.023, b: 0, Ea0: 0, w: 1000000}
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Motz-Wise: false
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- equation: OH + PT(S) => OH(S) # Reaction 5
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type: surface-Blowers-Masel
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type: Blowers-Masel
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sticking-coefficient: {A: 1.0, b: 0, Ea0: 0, w: 100000}
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Motz-Wise: true
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Motz-Wise: true
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@@ -1,86 +0,0 @@
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description: |-
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This is the minimal example tweaked from Hydrogen-Oxygen
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submechanism extracted from GRI-Mech 3.0. It should only
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be used for testing the Blowers Masel reaction class in
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gas phase.
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generator: ck2yaml
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input-files: [h2o2.inp, gri30_tran.dat]
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cantera-version: 2.5.0
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date: Wed, 11 Dec 2019 16:59:04 -0500
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units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol}
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phases:
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- name: ohmech
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thermo: ideal-gas
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elements: [O, H, Ar, N]
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species: [H2, H, O, OH, H2O, O2]
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kinetics: gas
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state: {T: 300.0, P: 1 atm}
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species:
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- name: H2
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composition: {H: 2}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
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-917.935173, 0.683010238]
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- [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14,
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-950.158922, -3.20502331]
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- name: H
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composition: {H: 1}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22,
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2.54736599e+04, -0.446682853]
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- [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22,
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2.54736599e+04, -0.446682914]
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- name: O
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composition: {O: 1}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12,
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2.91222592e+04, 2.05193346]
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- [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15,
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2.92175791e+04, 4.78433864]
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- name: OH
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composition: {O: 1, H: 1}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [3.99201543, -2.40131752e-03, 4.61793841e-06, -3.88113333e-09, 1.3641147e-12,
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3615.08056, -0.103925458]
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- [3.09288767, 5.48429716e-04, 1.26505228e-07, -8.79461556e-11, 1.17412376e-14,
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3858.657, 4.4766961]
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- name: H2O
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composition: {H: 2, O: 1}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12,
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-3.02937267e+04, -0.849032208]
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- [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14,
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-3.00042971e+04, 4.9667701]
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- name: O2
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composition: {O: 2}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
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-1063.94356, 3.65767573]
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- [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14,
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-1088.45772, 5.45323129]
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reactions:
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- equation: O + H2 <=> H + OH # Reaction 1
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type: Blowers-Masel
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rate-constant: {A: 3.87e+04, b: 2.7, Ea0: 6260.0, w: 1e9}
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@@ -18,30 +18,26 @@ phases:
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thermo: ideal-gas
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elements: [O, H, C, N, Ar]
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species:
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- gri30.yaml/species: [H2, H, O, O2, OH, H2O, HO2, H2O2, C, CH, CH2, CH2(S),
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CH3, CH4, CO, CO2, HCO, CH2O, CH2OH, CH3O, CH3OH, C2H, C2H2, C2H3,
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C2H4, C2H5, C2H6, HCCO, CH2CO, HCCOH, AR, N2]
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- gri30.yaml/species: [H2, H, O, O2, OH, H2O, CH4, AR, N2]
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skip-undeclared-elements: true
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kinetics: gas
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reactions:
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- gri30.yaml/reactions: declared-species
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reactions: [gas-reactions]
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transport: mixture-averaged
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state:
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T: 300.0
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P: 1.01325e+05
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X: {CH4: 0.095, O2: 0.21, AR: 0.79}
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- name: Pt_surf
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thermo: ideal-surface
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elements: [Pt, H, O, C]
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species: [PT(S), H(S), H2O(S), OH(S), O(S)]
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species: [{Pt-surf-species: all}]
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kinetics: surface
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reactions: all
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reactions: [Pt-reactions]
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state:
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T: 900.0
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coverages: {O(S): 0.0, PT(S): 0.5, H(S): 0.5}
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site-density: 2.7063e-09
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species:
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Pt-surf-species:
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- name: PT(S)
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composition: {Pt: 1}
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thermo:
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@@ -91,21 +87,30 @@ species:
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- [1.945418, 9.1761647e-04, -1.1226719e-07, -9.9099624e-11, 2.4307699e-14,
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-1.4005187e+04, -11.531663]
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reactions:
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gas-reactions:
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- equation: O + H2 <=> H + OH # Reaction 1
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type: Blowers-Masel
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rate-constant: {A: 38700, b: 2.7, Ea0: 2.619184e4, w: 4.184e9}
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Pt-reactions:
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- equation: 2 H(S) => H2 + 2 PT(S) # Reaction 1
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type: surface-Blowers-Masel
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type: Blowers-Masel
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rate-constant: {A: 3.7e+21, b: 0, Ea0: 67400, w: 1000000}
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coverage-dependencies:
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H(S): {a: 0.0, m: 0.0, E: -6000.0}
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- equation: H + PT(S) => H(S) # Reaction 2
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type: surface-Blowers-Masel
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type: Blowers-Masel
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sticking-coefficient: {A: 1.0, b: 0, Ea0: 0, w: 1000000}
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- equation: H2O + PT(S) => H2O(S) # Reaction 3
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type: surface-Blowers-Masel
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type: Blowers-Masel
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sticking-coefficient: {A: 0.75, b: 0, Ea0: 0, w: 1000000}
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- equation: O2 + 2 PT(S) => 2 O(S) # Reaction 4
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type: surface-Blowers-Masel
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type: Blowers-Masel
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sticking-coefficient: {A: 0.023, b: 0, Ea0: 0, w: 1000000}
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- equation: OH + PT(S) => OH(S) # Reaction 5
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type: surface-Blowers-Masel
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sticking-coefficient: {A: 1.0, b: 0, Ea0: 0, w: 100000}
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type: Blowers-Masel
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sticking-coefficient: {A: 1.0, b: 0, Ea0: 0, w: 100000}
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- equation: H2 + 2 PT(s) => 2 H(s)
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type: Blowers-Masel
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rate-constant: {A: 4.4579e10, b: 0.5, Ea0: 0.0, w: 1000000}
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orders: {H2: 1.0, PT(s): 1.0}
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@@ -1,84 +0,0 @@
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phases:
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- name: gas
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thermo: ideal-gas
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species: [{gas-species: all}]
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state: {T: 900 K, P: 1 atm, X: {H2: 0.4, Ar: 0.6}}
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- name: Pt-surf
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thermo: ideal-surface
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kinetics: surface
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reactions: [Pt-reactions]
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species: [{Pt-surf-species: all}]
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site-density: 2.7063e-9 mol/cm^2
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state: {T: 900 K, P: 1 atm, coverages: {Pt(s): 0.5, H(s): 0.4, O(s): 0.1}}
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gas-species:
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- name: H2
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composition: {H: 2}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [2.34433112, 0.00798052075, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
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-917.935173, 0.683010238]
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- [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14,
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-950.158922, -3.20502331]
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- name: H
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composition: {H: 1}
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thermo:
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model: NASA7
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temperature-ranges: [200.0, 1000.0, 3500.0]
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data:
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- [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22,
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25473.6599, -0.446682853]
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- [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22,
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25473.6599, -0.446682914]
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- name: Ar
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composition: {Ar: 1}
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thermo:
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model: NASA7
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temperature-ranges: [300.0, 5000.0]
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data:
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- [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366]
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Pt-surf-species:
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- name: Pt(s)
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composition: {Pt: 1}
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thermo:
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model: constant-cp
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- name: H(s)
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composition: {H: 1, Pt: 1}
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thermo:
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model: NASA7
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temperature-ranges: [300, 1000, 3000]
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data:
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- [-1.3029877E+00, 5.4173199E-03, 3.1277972E-07, -3.2328533E-09,
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1.1362820E-12, -4.2277075E+03, 5.8743238E+00]
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- [1.0696996E+00, 1.5432230E-03, -1.5500922E-07, -1.6573165E-10,
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3.8359347E-14, -5.0546128E+03, -7.1555238E+00]
|
||||
- name: O(s)
|
||||
composition: {O: 1, Pt: 1}
|
||||
thermo:
|
||||
model: NASA7
|
||||
temperature-ranges: [300, 1000, 3000]
|
||||
data:
|
||||
- [-9.4986904E-01, 7.4042305E-03, -1.0451424E-06, -6.1120420E-09,
|
||||
3.3787992E-12, -1.3209912E+04, 3.6137905E+00]
|
||||
- [1.9454180E+00, 9.1761647E-04, -1.1226719E-07, -9.9099624E-11,
|
||||
2.4307699E-14, -1.4005187E+04, -1.1531663E+01]
|
||||
|
||||
Pt-reactions:
|
||||
- equation: H2 + 2 Pt(s) => 2 H(s)
|
||||
type: surface-Blowers-Masel
|
||||
rate-constant: {A: 4.4579e10 cm^3/mol/s, b: 0.5, Ea0: 0.0 J/mol, w: 1000000 J/mol}
|
||||
orders: {H2: 1.0, Pt(s): 1.0}
|
||||
- equation: 2 H(s) => H2 + 2 Pt(s)
|
||||
type: surface-Blowers-Masel
|
||||
rate-constant: {A: 3.7e21 cm^2/mol/s, b: 0, Ea0: 67400 J/mol, w: 1000000 J/mol}
|
||||
coverage-dependencies: {H(s): {a: 0, m: 0, E: -6000 J/mol}}
|
||||
- equation: H + Pt(s) => H(s)
|
||||
type: surface-Blowers-Masel
|
||||
sticking-coefficient: [1.0, 0.0, 0.0, 1000000]
|
||||
|
||||
@@ -275,26 +275,26 @@ TEST(Kinetics, InterfaceKineticsFromYaml)
|
||||
|
||||
TEST(Kinetics, BMInterfaceKineticsFromYaml)
|
||||
{
|
||||
shared_ptr<ThermoPhase> gas(newPhase("surface-phases-BM.yaml", "gas"));
|
||||
shared_ptr<ThermoPhase> surf_tp(newPhase("surface-phases-BM.yaml", "Pt-surf"));
|
||||
shared_ptr<ThermoPhase> gas(newPhase("BM_test.yaml", "gas"));
|
||||
shared_ptr<ThermoPhase> surf_tp(newPhase("BM_test.yaml", "Pt_surf"));
|
||||
shared_ptr<SurfPhase> surf = std::dynamic_pointer_cast<SurfPhase>(surf_tp);
|
||||
std::vector<ThermoPhase*> phases{surf_tp.get(), gas.get()};
|
||||
auto kin = newKinetics(phases, "surface-phases-BM.yaml", "Pt-surf");
|
||||
EXPECT_EQ(kin->nReactions(), (size_t) 3);
|
||||
EXPECT_EQ(kin->nTotalSpecies(), (size_t) 6);
|
||||
auto R1 = kin->reaction(0);
|
||||
auto IR1 = std::dynamic_pointer_cast<BMInterfaceReaction>(R1);
|
||||
EXPECT_DOUBLE_EQ(R1->orders["Pt(s)"], 1.0);
|
||||
auto kin = newKinetics(phases, "BM_test.yaml", "Pt_surf");
|
||||
EXPECT_EQ(kin->nReactions(), (size_t) 6);
|
||||
EXPECT_EQ(kin->nTotalSpecies(), (size_t) 14);
|
||||
auto R1 = kin->reaction(5);
|
||||
auto IR1 = std::dynamic_pointer_cast<BlowersMaselInterfaceReaction>(R1);
|
||||
EXPECT_DOUBLE_EQ(R1->orders["PT(s)"], 1.0);
|
||||
EXPECT_DOUBLE_EQ(IR1->rate.preExponentialFactor(), 4.4579e7);
|
||||
|
||||
auto R2 = kin->reaction(1);
|
||||
auto IR2 = std::dynamic_pointer_cast<BMInterfaceReaction>(R2);
|
||||
auto R2 = kin->reaction(0);
|
||||
auto IR2 = std::dynamic_pointer_cast<BlowersMaselInterfaceReaction>(R2);
|
||||
EXPECT_DOUBLE_EQ(IR2->rate.preExponentialFactor(), 3.7e20);
|
||||
EXPECT_DOUBLE_EQ(IR2->coverage_deps["H(s)"].E, -6e6 / GasConstant);
|
||||
EXPECT_DOUBLE_EQ(IR2->coverage_deps["H(S)"].E, -6e6 / GasConstant);
|
||||
EXPECT_FALSE(IR2->is_sticking_coefficient);
|
||||
|
||||
auto R3 = kin->reaction(2);
|
||||
auto IR3 = std::dynamic_pointer_cast<BMInterfaceReaction>(R3);
|
||||
auto R3 = kin->reaction(1);
|
||||
auto IR3 = std::dynamic_pointer_cast<BlowersMaselInterfaceReaction>(R3);
|
||||
EXPECT_TRUE(IR3->is_sticking_coefficient);
|
||||
}
|
||||
|
||||
|
||||
Reference in New Issue
Block a user