add new mech with updated temperature fits for T<1000K

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)

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}