diff --git a/y3prediction/pyro_mechs/check_mechanism.py b/y3prediction/pyro_mechs/check_mechanism.py index a487e8a..bd1f9ae 100644 --- a/y3prediction/pyro_mechs/check_mechanism.py +++ b/y3prediction/pyro_mechs/check_mechanism.py @@ -16,7 +16,7 @@ def check_mechanism(mech_file): numpts = 101 lnumpts = 10 - temperature_list = np.linspace(100, 1000, numpts) + temperature_list = np.linspace(100, 5000, numpts) low_temp_list = np.linspace(1, 91, lnumpts) temperature_list = np.insert(temperature_list, 0, low_temp_list) @@ -36,6 +36,7 @@ def check_mechanism(mech_file): gamma = cp/cv + plt.close("all") fig = plt.figure(1, figsize=[6.4, 4.8]) ax1 = fig.add_subplot(111) diff --git a/y3prediction/pyro_mechs/uiuc_updated.yaml b/y3prediction/pyro_mechs/uiuc_updated.yaml new file mode 100644 index 0000000..80c3376 --- /dev/null +++ b/y3prediction/pyro_mechs/uiuc_updated.yaml @@ -0,0 +1,143 @@ +description: |- + Modified version of UIUC mechanism + +generator: cti2yaml +cantera-version: 2.6.0 +date: Wed, 27 Jul 2022 18:13:24 -0500 +input-files: [uiuc_Sharp.cti] + +units: {length: cm, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [O, H, C, N] + species: [C2H4, O2, CO2, CO, H2O, H2, N2] + kinetics: gas + reactions: all + transport: mixture-averaged + state: + T: 300.0 + P: 1.01325e+05 + +species: +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.407764682, 0.0, 1.8541997E-06, -1.0665069E-09, 0.0, -1063.94356, 3.65767573] + - [3.28253784, 1.4830875E-03, -7.5796667E-07, 2.0947056E-10, -2.1671779E-14, -1124.198373, 3.9257999E+00] + transport: + model: gas + geometry: linear + diameter: 3.458 + well-depth: 107.4 + polarizability: 1.6 + rotational-relaxation: 3.8 + note: TPIS89 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.947608592, 0, 1.4321E-06, -4.13088E-10, 0, -30293.7267, -0.849032208] + - [3.03399249, 2.1769180E-03, -1.6407252E-07, -9.7041987E-11, 1.6820099E-14, -30018.88916, 3.9736165E+00] + transport: + model: gas + geometry: nonlinear + diameter: 2.605 + well-depth: 572.4 + dipole: 1.844 + rotational-relaxation: 4.0 + note: L8/89 +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.374024438, 0, 1.17008E-06, -5.55526E-10, 0, -14344.086, 3.50840928] + - [2.71518561, 2.0625274E-03, -9.9882577E-07, 2.3005301E-10, -2.0364772E-14, -14185.86505, 6.8246622E+00] + transport: + model: gas + geometry: linear + diameter: 3.65 + well-depth: 98.1 + polarizability: 1.95 + rotational-relaxation: 1.8 + note: TPIS79 +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.54272566, 0, 1.26053E-05, -1.46148E-08, 5.E-12, -48371.9697, 9.90105222] + - [3.85746029, 4.4143703E-03, -2.2148140E-06, 5.2349019E-10, -4.7208416E-14, -48728.96093, 6.9383652E+00] + transport: + model: gas + geometry: linear + diameter: 3.763 + well-depth: 244.0 + polarizability: 2.65 + rotational-relaxation: 2.1 + note: L7/88 +- name: C2H4 + composition: {H: 4, C: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.374024438, 0, 2.8692E-05, -3.07487E-08, 1.E-11, 5089.77593, 4.09733096] + - [2.03611116, 1.4645415E-02, -6.7107792E-06, 1.4722292E-09, -1.2570606E-13, 4875.796036, 8.1863696E+00] + transport: + model: gas + geometry: nonlinear + diameter: 3.971 + well-depth: 280.8 + rotational-relaxation: 1.5 + note: L1/91 +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.407764682, 0, 9.70853E-07, -4.38261E-10, 0, -1020.8999, 3.950372] + - [2.92664, 1.4879768E-03, -5.6847600E-07, 1.0097038E-10, -6.7533510E-15, -904.1112284, 6.3774957E+00] + transport: + model: gas + geometry: linear + diameter: 3.621 + well-depth: 97.53 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: '121286' +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.475245171, 0, -3.32716E-08, 1.85819E-10, 0, -917.935173, 0.683010238] + - [3.3372792, -4.9402473E-05, 4.9945678E-07, -1.7956639E-10, 2.0025538E-14, -845.5028269, 1.5358725E+00] + transport: + model: gas + geometry: linear + diameter: 2.92 + well-depth: 38.0 + polarizability: 0.79 + rotational-relaxation: 280.0 + note: '000000' + +reactions: +- equation: C2H4 + O2 => 2 CO + 2 H2 # Reaction 1 + rate-constant: {A: 1.0e+10, b: 0.75, Ea: 40000} + orders: {C2H4: 0.5, O2: 0.65} +- equation: ' CO + 0.5 O2 <=> CO2' # Reaction 2 + rate-constant: {A: 1.03e+07, b: 0.7, Ea: 11000} +- equation: ' H2 + 0.5 O2 <=> H2O' # Reaction 3 + rate-constant: {A: 7.0e+08, b: 0.0, Ea: 9000.0}