h2_jac.ipynb

mechanism interpreter, disable Troe

import cantera as ct
import torch
import numpy as np

import reactorch as rt

import json

mech_yaml = 'chem.yaml'

sol = rt.Solution(mech_yaml=mech_yaml, device=torch.device('cpu'),
                  vectorize=True,
                  is_clip=False, is_norm=False, is_wdot_vec=False)

gas = sol.gas

gas.TPY = 1200, ct.one_atm, np.ones(gas.n_species)/gas.n_species

molecular_weights = gas.molecular_weights.tolist()
reactant_stoich_coeffs = gas.reactant_stoich_coeffs()
product_stoich_coeffs = gas.product_stoich_coeffs()
Arrhenius_coeffs = sol.Arrhenius_coeffs
efficiencies_coeffs = sol.efficiencies_coeffs

np.savez(mech_yaml,
         molecular_weights=molecular_weights,
         reactant_stoich_coeffs=reactant_stoich_coeffs,
         product_stoich_coeffs=product_stoich_coeffs,
         reactant_orders=sol.reactant_orders,
         is_reversible=sol.is_reversible,
         Arrhenius_coeffs=Arrhenius_coeffs,
         efficiencies_coeffs=efficiencies_coeffs,
         # Arrhenius_A0=sol.Arrhenius_A0,
         # Arrhenius_b0=sol.Arrhenius_b0,
         # Arrhenius_Ea0=sol.Arrhenius_Ea0,
         # Troe_A=sol.Troe_A,
         # Troe_T1=sol.Troe_T1,
         # Troe_T2=sol.Troe_T2,
         # Troe_T3=sol.Troe_T3
         )

chem.yaml

generator: cti2yaml
cantera-version: 2.5.0a4
date: Tue, 23 Feb 2021 11:08:23 -0500
input-files: [chem.cti]

units: {length: cm, quantity: mol, activation-energy: cal/mol}

phases:
- name: gas
  thermo: ideal-gas
  elements: [N, H, O, C]
  species: [H2, O2, N2, H, O, OH, HO2, H2O2, H2O]
  kinetics: gas
  reactions: all
  state:
    T: 300.0
    P: 1.01325e+05

species:
- name: H2
  composition: {H: 2}
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 5000.0]
    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: '000000'
- name: O2
  composition: {O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 5000.0]
    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: '000000'
- 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: '000000'
- name: H
  composition: {H: 1}
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 5000.0]
    data:
    - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22,
      2.54736599e+04, -0.446682853]
    - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22,
      2.54736599e+04, -0.446682914]
  note: '000000'
- name: O
  composition: {O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 5000.0]
    data:
    - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12,
      2.91222592e+04, 2.05193346]
    - [2.56942078, -8.59741137e-05, 4.19484589e-08, -1.00177799e-11, 1.22833691e-15,
      2.92175791e+04, 4.78433864]
  note: '000000'
- name: OH
  composition: {H: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 5000.0]
    data:
    - [4.12530561, -3.22544939e-03, 6.52764691e-06, -5.79853643e-09, 2.06237379e-12,
      3381.53812, -0.69043296]
    - [2.86472886, 1.05650448e-03, -2.59082758e-07, 3.05218674e-11, -1.33195876e-15,
      3718.85774, 5.70164073]
  note: '000000'
- name: HO2
  composition: {H: 1, O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 5000.0]
    data:
    - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12,
      294.80804, 3.71666245]
    - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14,
      111.856713, 3.78510215]
  note: '000000'
- name: H2O2
  composition: {H: 2, O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 5000.0]
    data:
    - [4.27611269, -5.42822417e-04, 1.67335701e-05, -2.15770813e-08, 8.62454363e-12,
      -1.77025821e+04, 3.43505074]
    - [4.16500285, 4.90831694e-03, -1.90139225e-06, 3.71185986e-10, -2.87908305e-14,
      -1.78617877e+04, 2.91615662]
  note: '000000'
- name: H2O
  composition: {H: 2, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 1000.0, 5000.0]
    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: '000000'

reactions:
- equation: H + O2 <=> OH + O  # Reaction 1
  rate-constant: {A: 3.52e+16, b: -0.7, Ea: 1.706979e+04}
- equation: H2 + O <=> OH + H  # Reaction 2
  rate-constant: {A: 5.06e+04, b: 2.67, Ea: 6290.63}
- equation: H2 + OH <=> H2O + H  # Reaction 3
  rate-constant: {A: 1.17e+09, b: 1.3, Ea: 3635.28}
- equation: H2O + O <=> OH + OH  # Reaction 4
  rate-constant: {A: 7.0e+05, b: 2.33, Ea: 1.454828e+04}
- equation: H + H + M <=> H2 + M  # Reaction 5
  type: three-body
  rate-constant: {A: 1.3e+18, b: -1.0, Ea: 0.0}
  efficiencies: {H2: 2.5, H2O: 12.0}
- equation: H + OH + M <=> H2O + M  # Reaction 6
  type: three-body
  rate-constant: {A: 4.0e+22, b: -2.0, Ea: 0.0}
  efficiencies: {H2: 2.5, H2O: 12.0}
- equation: O + O + M <=> O2 + M  # Reaction 7
  type: three-body
  rate-constant: {A: 6.17e+15, b: -0.5, Ea: 0.0}
  efficiencies: {H2: 2.5, H2O: 12.0}
- equation: H + O + M <=> OH + M  # Reaction 8
  type: three-body
  rate-constant: {A: 4.71e+18, b: -1.0, Ea: 0.0}
  efficiencies: {H2: 2.5, H2O: 12.0}
- equation: O + OH + M <=> HO2 + M  # Reaction 9
  type: three-body
  rate-constant: {A: 8.0e+15, b: 0.0, Ea: 0.0}
  efficiencies: {H2: 2.5, H2O: 12.0}
- equation: H + O2 + M <=> HO2 + M  # Reaction 10
  type: three-body
  rate-constant: {A: 4.65e+12, b: 0.44, Ea: 0.0}
  efficiencies: {H2: 2.5, H2O: 16.0}
- equation: HO2 + H <=> OH + OH  # Reaction 11
  rate-constant: {A: 7.08e+13, b: 0.0, Ea: 294.93}
- equation: HO2 + H <=> H2 + O2  # Reaction 12
  rate-constant: {A: 1.66e+13, b: 0.0, Ea: 822.9}
- equation: HO2 + H <=> H2O + O  # Reaction 13
  rate-constant: {A: 3.1e+13, b: 0.0, Ea: 1720.84}
- equation: HO2 + O <=> OH + O2  # Reaction 14
  rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0}
- equation: HO2 + OH <=> H2O + O2  # Reaction 15
  rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1094.65}
  duplicate: true
- equation: HO2 + OH <=> H2O + O2  # Reaction 16
  rate-constant: {A: 4.5e+14, b: 0.0, Ea: 1.092973e+04}
  duplicate: true
- equation: OH + OH + M <=> H2O2 + M  # Reaction 17
  type: three-body
  rate-constant: {A: 9.55e+13, b: -0.27, Ea: 0.0}
  efficiencies: {H2: 2.5, H2O: 6.0, H2O2: 6.0}
- equation: HO2 + HO2 <=> H2O2 + O2  # Reaction 18
  rate-constant: {A: 1.03e+14, b: 0.0, Ea: 1.104207e+04}
  duplicate: true
- equation: HO2 + HO2 <=> H2O2 + O2  # Reaction 19
  rate-constant: {A: 1.94e+11, b: 0.0, Ea: -1408.94}
  duplicate: true
- equation: H2O2 + H <=> HO2 + H2  # Reaction 20
  rate-constant: {A: 2.3e+13, b: 0.0, Ea: 7950.05}
- equation: H2O2 + H <=> H2O + OH  # Reaction 21
  rate-constant: {A: 1.0e+13, b: 0.0, Ea: 3585.09}
- equation: H2O2 + OH <=> H2O + HO2  # Reaction 22
  rate-constant: {A: 1.74e+12, b: 0.0, Ea: 1434.03}
  duplicate: true
- equation: H2O2 + OH <=> H2O + HO2  # Reaction 23
  rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7272.94}
  duplicate: true
- equation: H2O2 + O <=> HO2 + OH  # Reaction 24
  rate-constant: {A: 9.63e+06, b: 2.0, Ea: 3991.4}