diff --git a/Ipython/pyrms example.ipynb b/Ipython/pyrms example.ipynb index c47e5f1..2bdd438 100644 --- a/Ipython/pyrms example.ipynb +++ b/Ipython/pyrms example.ipynb @@ -1,123 +1,195 @@ { "cells": [ + { + "cell_type": "markdown", + "source": [ + "## 0. Package Loading" + ], + "metadata": {} + }, { "cell_type": "code", "execution_count": null, - "metadata": {}, - "outputs": [], "source": [ "from diffeqpy import de\n", "from pyrms import rms\n", "from matplotlib import pyplot as plt\n", "%matplotlib inline" - ] + ], + "outputs": [], + "metadata": {} + }, + { + "cell_type": "markdown", + "source": [ + "## 1. Read input file\n", + "\n", + "An example of H2 combustion is included." + ], + "metadata": {} }, { "cell_type": "code", "execution_count": null, - "metadata": {}, - "outputs": [], "source": [ "phaseDict = rms.readinput(\"../pyrms/testing/superminimal.rms\")" - ] + ], + "outputs": [], + "metadata": {} }, { "cell_type": "code", "execution_count": null, - "metadata": {}, - "outputs": [], "source": [ - "spcs = phaseDict[\"gas\"][\"Species\"]\n", - "rxns = phaseDict[\"gas\"][\"Reactions\"]" - ] + "spcs = phaseDict[\"phase\"][\"Species\"]\n", + "rxns = phaseDict[\"phase\"][\"Reactions\"]" + ], + "outputs": [], + "metadata": {} }, { "cell_type": "code", "execution_count": null, - "metadata": {}, + "source": [ + "ig = rms.IdealGas(spcs, rxns, name=\"phase\")" + ], "outputs": [], + "metadata": {} + }, + { + "cell_type": "markdown", "source": [ - "ig = rms.IdealGas(spcs,rxns,name=\"gas\")" - ] + "## 2. Define initial condition and domain\n", + "An example of constant TP domain is shown, where initial T, p, and composition is required." + ], + "metadata": {} }, { "cell_type": "code", "execution_count": null, - "metadata": {}, - "outputs": [], "source": [ - "initialconds = {\"T\":1000.0,\"P\":10.0e5,\"H2\":2.0,\"O2\":1.0}" - ] + "initialconds = {\"T\": 1000.0, \"P\": 10.0e5, \"H2\": 2.0, \"O2\": 1.0}" + ], + "outputs": [], + "metadata": {} }, { "cell_type": "code", "execution_count": null, - "metadata": {}, + "source": [ + "domain, y0, p = rms.ConstantTPDomain(phase=ig, initialconds=initialconds)" + ], "outputs": [], + "metadata": {} + }, + { + "cell_type": "markdown", "source": [ - "domain,y0 = rms.ConstantTPDomain(phase=ig,initialconds=initialconds)" - ] + "## 3. Construct the reactor instance and simulate the system\n", + "input" + ], + "metadata": {} }, { "cell_type": "code", "execution_count": null, - "metadata": {}, - "outputs": [], "source": [ - "react = rms.Reactor(domain,y0,(0.0,10.001))" - ] + "tf = 10.001\n", + "solver = de.CVODE_BDF()\n", + "abstol=1e-20\n", + "reltol=1e-8" + ], + "outputs": [], + "metadata": {} }, { "cell_type": "code", "execution_count": null, - "metadata": {}, + "source": [ + "react = rms.Reactor(domain, y0, (0.0, tf))" + ], "outputs": [], + "metadata": {} + }, + { + "cell_type": "code", + "execution_count": null, "source": [ - "sol = de.solve(react.ode,de.CVODE_BDF(),abstol=1e-20,reltol=1e-8)" - ] + "sol = de.solve(react.ode, solver, abstol=abstol, reltol=reltol)" + ], + "outputs": [], + "metadata": {} }, { "cell_type": "code", "execution_count": null, - "metadata": {}, + "source": [ + "sim = rms.Simulation(sol, domain)" + ], "outputs": [], + "metadata": {} + }, + { + "cell_type": "markdown", "source": [ - "sim = rms.Simulation(sol,domain)" - ] + "## 4. Results" + ], + "metadata": {} + }, + { + "cell_type": "markdown", + "source": [ + "Mole fraction" + ], + "metadata": {} }, { "cell_type": "code", "execution_count": null, - "metadata": {}, + "source": [ + "rms.plotmolefractions(sim, 10.0)" + ], "outputs": [], + "metadata": {} + }, + { + "cell_type": "markdown", "source": [ - "rms.plotmolefractions(sim,10.0)" - ] + "ROP" + ], + "metadata": {} }, { "cell_type": "code", "execution_count": null, - "metadata": {}, + "source": [ + "rms.plotrops(sim, \"OH\", 1.0, N=10)" + ], "outputs": [], + "metadata": {} + }, + { + "cell_type": "markdown", "source": [ - "rms.plotrops(sim,\"OH(D)\",1.0,N=10)" - ] + "Flux Diagram" + ], + "metadata": {} }, { "cell_type": "code", "execution_count": null, - "metadata": {}, - "outputs": [], "source": [ - "rms.getfluxdiagram(sim,1.0)" - ] + "rms.getfluxdiagram(sim, 1.0)" + ], + "outputs": [], + "metadata": {} }, { "cell_type": "code", "execution_count": null, - "metadata": {}, + "source": [], "outputs": [], - "source": [] + "metadata": {} } ], "metadata": { @@ -141,4 +213,4 @@ }, "nbformat": 4, "nbformat_minor": 2 -} +} \ No newline at end of file diff --git a/pyrms/testing/superminimal.rms b/pyrms/testing/superminimal.rms index 290ee61..d3b47c1 100644 --- a/pyrms/testing/superminimal.rms +++ b/pyrms/testing/superminimal.rms @@ -1,260 +1,288 @@ Phases: - - name: gas - Species: - - name: Ar - type: Species - smiles: '[Ar]' - thermo: - polys: - - Tmax: 1000.0 - Tmin: 200.0 - coefs: [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967] - type: NASApolynomial - - Tmax: 6000.0 - Tmin: 1000.0 - coefs: [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967] - type: NASApolynomial - type: NASA - - name: He - type: Species - smiles: '[He]' - thermo: - polys: - - Tmax: 1000.0 - Tmin: 200.0 - coefs: [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724] - type: NASApolynomial - - Tmax: 6000.0 - Tmin: 1000.0 - coefs: [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724] - type: NASApolynomial - type: NASA - - name: Ne - type: Species - smiles: '[Ne]' - thermo: - polys: - - Tmax: 1000.0 - Tmin: 200.0 - coefs: [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] - type: NASApolynomial - - Tmax: 6000.0 - Tmin: 1000.0 - coefs: [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] - type: NASApolynomial - type: NASA - - name: N2 - type: Species - smiles: N#N - thermo: - polys: - - Tmax: 1000.0 - Tmin: 200.0 - coefs: [0.0, 0.0, 3.53101, -0.000123661, -5.02999e-07, 2.43531e-09, -1.40881e-12, - -1046.98, 2.96747] - type: NASApolynomial - - Tmax: 6000.0 - Tmin: 1000.0 - coefs: [0.0, 0.0, 2.95258, 0.0013969, -4.92632e-07, 7.8601e-11, -4.60755e-15, - -923.949, 5.87189] - type: NASApolynomial - type: NASA - - name: H2 - type: Species - smiles: '[H][H]' - thermo: - polys: - - Tmax: 1959.07 - Tmin: 100.0 - coefs: [0.0, 0.0, 3.43536401, 0.000212711277, -2.78627139e-07, 3.40268811e-10, - -7.76036069e-14, -1031.35983, -3.90841691] - type: NASApolynomial - - Tmax: 5000.0 - Tmin: 1959.07 - coefs: [0.0, 0.0, 2.78817696, 0.000587626487, 1.59017184e-07, -5.52752608e-11, - 4.34320884e-15, -596.150834, 0.112666705] - type: NASApolynomial - type: NASA - - name: O2 - type: Species - smiles: '[O][O]' - thermo: - polys: - - Tmax: 1074.56 - Tmin: 100.0 - coefs: [0.0, 0.0, 3.53732181, -0.00121570933, 5.31617835e-06, -4.89443434e-09, - 1.45845047e-12, -1038.58846, 4.68368405] - type: NASApolynomial - - Tmax: 5000.0 - Tmin: 1074.56 - coefs: [0.0, 0.0, 3.15382424, 0.00167803804, -7.69971033e-07, 1.51274717e-10, - -1.08781803e-14, -1040.81878, 6.16753891] - type: NASApolynomial - type: NASA - - name: H - type: Species - smiles: '[H]' - thermo: - polys: - - Tmax: 4484.82 - Tmin: 100.0 - coefs: [0.0, 0.0, 2.5, -1.08860897e-13, 1.40734568e-16, -5.92258814e-20, 7.66587112e-24, - 25474.2178, -0.444972896] - type: NASApolynomial - - Tmax: 5000.0 - Tmin: 4484.82 - coefs: [0.0, 0.0, 2.50003916, -3.40586045e-08, 1.10996924e-11, -1.60664106e-15, - 8.71471667e-20, 25474.1818, -0.445221594] - type: NASApolynomial - type: NASA - - name: '[O]O' - type: Species - smiles: '[O]O' - thermo: - polys: - - Tmax: 932.15 - Tmin: 100.0 - coefs: [0.0, 0.0, 4.04594466, -0.00173464517, 1.03766421e-05, -1.02202388e-08, - 3.34907969e-12, -986.754236, 4.63581369] - type: NASApolynomial - - Tmax: 5000.0 - Tmin: 932.15 - coefs: [0.0, 0.0, 3.21023922, 0.00367941878, -1.27701506e-06, 2.18045101e-10, - -1.46337803e-14, -910.368761, 8.18291517] - type: NASApolynomial - type: NASA - - name: OH(D) - type: Species - smiles: '[OH]' - thermo: - polys: - - Tmax: 1145.74 - Tmin: 100.0 - coefs: [0.0, 0.0, 3.51456708, 2.9288145e-05, -5.32198348e-07, 1.01953157e-09, - -3.85960991e-13, 3414.25424, 2.10435232] - type: NASApolynomial - - Tmax: 5000.0 - Tmin: 1145.74 - coefs: [0.0, 0.0, 3.07194683, 0.000604004352, -1.39719923e-08, -2.13460568e-11, - 2.48077407e-15, 3579.38361, 4.57796014] - type: NASApolynomial - type: NASA - - name: O(T) - type: Species - smiles: '[O]' - thermo: - polys: - - Tmax: 4484.82 - Tmin: 100.0 - coefs: [0.0, 0.0, 2.5, -1.08860897e-13, 1.40734568e-16, -5.92258814e-20, 7.66587112e-24, - 29230.2441, 4.09104286] - type: NASApolynomial - - Tmax: 5000.0 - Tmin: 4484.82 - coefs: [0.0, 0.0, 2.50003916, -3.40586045e-08, 1.10996924e-11, -1.60664106e-15, - 8.71471667e-20, 29230.2081, 4.09079416] - type: NASApolynomial - type: NASA - - name: OO - type: Species - smiles: OO - thermo: - polys: - - Tmax: 908.88 - Tmin: 100.0 - coefs: [0.0, 0.0, 3.73134853, 0.0033508285, 9.3498791e-06, -1.52093238e-08, - 6.41555638e-12, -17721.1704, 5.45914195] - type: NASApolynomial - - Tmax: 5000.0 - Tmin: 908.88 - coefs: [0.0, 0.0, 5.41581398, 0.00261003418, -4.39864183e-07, 4.91020782e-11, - -3.35132535e-15, -18302.9631, -4.02263225] - type: NASApolynomial - type: NASA - - name: H2O - type: Species - smiles: O - thermo: - polys: - - Tmax: 1130.24 - Tmin: 100.0 - coefs: [0.0, 0.0, 4.05763582, -0.000787935728, 2.90877451e-06, -1.47518811e-09, - 2.12842752e-13, -30281.5866, -0.311364019] - type: NASApolynomial - - Tmax: 5000.0 - Tmin: 1130.24 - coefs: [0.0, 0.0, 2.84325058, 0.00275108526, -7.81031384e-07, 1.07243617e-10, - -5.79392056e-15, -29958.6128, 5.91041922] - type: NASApolynomial - type: NASA - +- Species: + - name: Ar + radicalelectrons: 0 + smiles: '[Ar]' + thermo: + polys: + - Tmax: 1000.0 + Tmin: 200.0 + coefs: [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967] + type: NASApolynomial + - Tmax: 6000.0 + Tmin: 1000.0 + coefs: [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967] + type: NASApolynomial + type: NASA + type: Species + - name: He + radicalelectrons: 0 + smiles: '[He]' + thermo: + polys: + - Tmax: 1000.0 + Tmin: 200.0 + coefs: [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724] + type: NASApolynomial + - Tmax: 6000.0 + Tmin: 1000.0 + coefs: [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928724] + type: NASApolynomial + type: NASA + type: Species + - name: Ne + radicalelectrons: 0 + smiles: '[Ne]' + thermo: + polys: + - Tmax: 1000.0 + Tmin: 200.0 + coefs: [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] + type: NASApolynomial + - Tmax: 6000.0 + Tmin: 1000.0 + coefs: [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 3.35532] + type: NASApolynomial + type: NASA + type: Species + - name: N2 + radicalelectrons: 0 + smiles: N#N + thermo: + polys: + - Tmax: 1000.0 + Tmin: 200.0 + coefs: [3.53101, -0.000123661, -5.02999e-07, 2.43531e-09, -1.40881e-12, -1046.98, + 2.96747] + type: NASApolynomial + - Tmax: 6000.0 + Tmin: 1000.0 + coefs: [2.95258, 0.0013969, -4.92632e-07, 7.8601e-11, -4.60755e-15, -923.949, + 5.87189] + type: NASApolynomial + type: NASA + type: Species + - name: H2 + radicalelectrons: 0 + smiles: '[H][H]' + thermo: + polys: + - Tmax: 1959.07 + Tmin: 100.0 + coefs: [3.43536393, 0.000212711953, -2.78628671e-07, 3.40270013e-10, -7.76039045e-14, + -1031.35983, -3.90841661] + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 1959.07 + coefs: [2.78818509, 0.000587615921, 1.5902213e-07, -5.52762536e-11, 4.3432812e-15, + -596.155632, 0.112618494] + type: NASApolynomial + type: NASA + type: Species + - name: O2 + radicalelectrons: 0 + smiles: '[O][O]' + thermo: + polys: + - Tmax: 1074.55 + Tmin: 100.0 + coefs: [3.53732243, -0.00121571647, 5.31620254e-06, -4.89446434e-09, 1.45846258e-12, + -1038.58849, 4.68368183] + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 1074.55 + coefs: [3.15382081, 0.00167804371, -7.69974236e-07, 1.51275462e-10, -1.08782414e-14, + -1040.81728, 6.16755832] + type: NASApolynomial + type: NASA + type: Species + - name: HO2 + radicalelectrons: 1 + smiles: '[O]O' + thermo: + polys: + - Tmax: 932.15 + Tmin: 100.0 + coefs: [4.04594488, -0.00173464779, 1.03766518e-05, -1.02202522e-08, 3.34908581e-12, + -986.754245, 4.63581294] + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 932.15 + coefs: [3.21023857, 0.00367941991, -1.27701572e-06, 2.18045259e-10, -1.46337935e-14, + -910.368497, 8.1829188] + type: NASApolynomial + type: NASA + type: Species + - name: OH + radicalelectrons: 1 + smiles: '[OH]' + thermo: + polys: + - Tmax: 1145.76 + Tmin: 100.0 + coefs: [3.51456841, 2.92732126e-05, -5.32149895e-07, 1.01947438e-09, -3.85939087e-13, + 3414.25418, 2.10434749] + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 1145.76 + coefs: [3.0719371, 0.000604020067, -1.39807196e-08, -2.13440522e-11, 2.4806113e-15, + 3579.38798, 4.57801549] + type: NASApolynomial + type: NASA + type: Species + - name: H + radicalelectrons: 1 + smiles: '[H]' + thermo: + polys: + - Tmax: 4879.8 + Tmin: 100.0 + coefs: [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, 1.86626471e-22, + 25474.2178, -0.444972899] + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 4879.8 + coefs: [4.28461071, -0.00145494649, 4.44804306e-07, -6.04359642e-11, 3.07921551e-15, + 23723.0923, -11.8931307] + type: NASApolynomial + type: NASA + type: Species + - name: H2O + radicalelectrons: 0 + smiles: O + thermo: + polys: + - Tmax: 1130.24 + Tmin: 100.0 + coefs: [4.05763557, -0.000787932878, 2.90876518e-06, -1.47517698e-09, 2.12838441e-13, + -30281.5866, -0.311363105] + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 1130.24 + coefs: [2.84325231, 0.00275108244, -7.81029811e-07, 1.07243254e-10, -5.79389106e-15, + -29958.6136, 5.91040933] + type: NASApolynomial + type: NASA + type: Species + - name: H2O2 + radicalelectrons: 0 + smiles: OO + thermo: + polys: + - Tmax: 908.87 + Tmin: 100.0 + coefs: [3.73136061, 0.00335067714, 9.35045149e-06, -1.52101308e-08, 6.41593098e-12, + -17721.1709, 5.4590992] + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 908.87 + coefs: [5.41578065, 0.00261009268, -4.39898683e-07, 4.91103613e-11, -3.35202076e-15, + -18302.9497, -4.02244574] + type: NASApolynomial + type: NASA + type: Species + - name: O(T) + radicalelectrons: 2 + smiles: '[O]' + thermo: + polys: + - Tmax: 4879.8 + Tmin: 100.0 + coefs: [2.5, -3.01680531e-12, 3.74582141e-15, -1.50856878e-18, 1.86626471e-22, + 29230.2441, 4.09104286] + type: NASApolynomial + - Tmax: 5000.0 + Tmin: 4879.8 + coefs: [4.28461071, -0.00145494649, 4.44804306e-07, -6.04359642e-11, 3.07921551e-15, + 27479.1187, -7.35711496] + type: NASApolynomial + type: NASA + type: Species + name: phase Reactions: -- products: [H2] +- kinetics: {A: 54500.00000000001, Ea: 6276.0, n: 0.0, type: Arrhenius} + products: [H2] + radicalchange: -2 reactants: [H, H] - kinetics: {A: 54500.00000000001, Ea: 6276.0, n: 0.0, type: Arrhenius} type: ElementaryReaction -- products: ['[O]O', H] - reactants: [O2, H2] - kinetics: {A: 290000000.00000006, Ea: 236981.76, n: 0.0, type: Arrhenius} +- kinetics: {A: 290000000.00000006, Ea: 236981.76, n: 0.0, type: Arrhenius} + products: [HO2, H] + radicalchange: 2 + reactants: [H2, O2] type: ElementaryReaction -- products: ['[O]O'] +- kinetics: {A: 87900.00000000001, Ea: 1882.8, n: 1.0, type: Arrhenius} + products: [HO2] + radicalchange: 0 reactants: [O2, H] - kinetics: {A: 87900.00000000001, Ea: 1882.8, n: 1.0, type: Arrhenius} type: ElementaryReaction -- products: [H2, '[O]O'] - reactants: [H, OO] - kinetics: {A: 1.2350200000000002, Ea: 25463.824, n: 1.634, type: Arrhenius} +- kinetics: {A: 1.2350200000000002, Ea: 25463.824, n: 1.634, type: Arrhenius} + products: [H2, HO2] + radicalchange: 0 + reactants: [H, H2O2] type: ElementaryReaction -- products: [OO] - reactants: ['[O]O', H] - kinetics: {A: 5005182.000000001, Ea: 7096.063999999999, n: 0.282, type: Arrhenius} +- kinetics: {A: 5005182.000000001, Ea: 7096.063999999999, n: 0.282, type: Arrhenius} + products: [H2O2] + radicalchange: -2 + reactants: [HO2, H] type: ElementaryReaction -- products: [O2, OO] - reactants: ['[O]O', '[O]O'] - kinetics: {A: 17500.000000000004, Ea: -13702.6, n: 0.0, type: Arrhenius} +- kinetics: {A: 17500.000000000004, Ea: -13702.6, n: 0.0, type: Arrhenius} + products: [O2, H2O2] + radicalchange: -2 + reactants: [HO2, HO2] type: ElementaryReaction -- products: [OO] - reactants: [OH(D), OH(D)] - kinetics: {A: 7850000.000000001, Ea: 0.0, n: 0.0, type: Arrhenius} +- kinetics: {A: 7850000.000000001, Ea: 0.0, n: 0.0, type: Arrhenius} + products: [H2O2] + radicalchange: -2 + reactants: [OH, OH] type: ElementaryReaction -- products: [H, H2O] - reactants: [H2, OH(D)] - kinetics: {A: 1820.0000000000002, Ea: 83972.88, n: 1.21, type: Arrhenius} +- kinetics: {A: 1820.0000000000002, Ea: 83972.88, n: 1.21, type: Arrhenius} + products: [H, H2O] + radicalchange: 0 + reactants: [H2, OH] type: ElementaryReaction -- products: [H2O] - reactants: [H, OH(D)] - kinetics: {A: 162000000.00000003, Ea: 627.6, n: 0.0, type: Arrhenius} +- kinetics: {A: 162000000.00000003, Ea: 627.6, n: 0.0, type: Arrhenius} + products: [H2O] + radicalchange: -2 + reactants: [OH, H] type: ElementaryReaction -- products: ['[O]O', OH(D)] +- kinetics: {A: 9300000.000000002, Ea: 310118.08, n: 0.0, type: Arrhenius} + products: [HO2, OH] + radicalchange: 2 reactants: [O2, H2O] - kinetics: {A: 9300000.000000002, Ea: 310118.08, n: 0.0, type: Arrhenius} type: ElementaryReaction -- products: ['[O]O', H2O] - reactants: [OH(D), OO] - kinetics: {A: 0.4994995000000001, Ea: 26463.8, n: 1.927, type: Arrhenius} +- kinetics: {A: 0.4994995000000001, Ea: 26463.8, n: 1.927, type: Arrhenius} + products: [HO2, H2O] + radicalchange: 0 + reactants: [OH, H2O2] type: ElementaryReaction -- products: ['[O]O'] - reactants: [OH(D), O(T)] - kinetics: {A: 43.58386000000001, Ea: 5167.240000000001, n: 1.88, type: Arrhenius} +- kinetics: {A: 43.58386000000001, Ea: 5167.240000000001, n: 1.88, type: Arrhenius} + products: [HO2] + radicalchange: -2 + reactants: [OH, O(T)] type: ElementaryReaction -- products: [OH(D)] +- kinetics: {A: 10000000.000000002, Ea: 0.0, n: 0.0, type: Arrhenius} + products: [OH] + radicalchange: -2 reactants: [H, O(T)] - kinetics: {A: 10000000.000000002, Ea: 0.0, n: 0.0, type: Arrhenius} type: ElementaryReaction -- products: [O2, OH(D)] - reactants: ['[O]O', O(T)] - kinetics: {A: 3680.3920000000007, Ea: 24681.416, n: 0.678, type: Arrhenius} +- kinetics: {A: 3680.3920000000007, Ea: 24681.416, n: 0.678, type: Arrhenius} + products: [O2, OH] + radicalchange: -2 + reactants: [HO2, O(T)] type: ElementaryReaction -- products: [H, OH(D)] +- kinetics: {A: 340.00000000000006, Ea: 96022.8, n: 1.5, type: Arrhenius} + products: [OH, H] + radicalchange: 0 reactants: [H2, O(T)] - kinetics: {A: 340.00000000000006, Ea: 96022.8, n: 1.5, type: Arrhenius} type: ElementaryReaction -- products: ['[O]O', OH(D)] - reactants: [O(T), OO] - kinetics: {A: 17400000.000000004, Ea: 19874.0, n: 0.0, type: Arrhenius} +- kinetics: {A: 17400000.000000004, Ea: 19874.0, n: 0.0, type: Arrhenius} + products: [HO2, OH] + radicalchange: 0 + reactants: [H2O2, O(T)] type: ElementaryReaction -- products: [OH(D), OH(D)] - reactants: [O(T), H2O] - kinetics: {A: 5260.000000000001, Ea: 74600.71999999999, n: 1.2, type: Arrhenius} +- kinetics: {A: 5260.000000000001, Ea: 74600.71999999999, n: 1.2, type: Arrhenius} + products: [OH, OH] + radicalchange: 0 + reactants: [H2O, O(T)] type: ElementaryReaction Units: {}