diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 31ca9a358..28b105254 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -6,40 +6,24 @@ on:
push:
branches:
- main
+ - marcus_development
jobs:
test:
runs-on: ubuntu-latest
steps:
- - uses: actions/checkout@v2
- - uses: julia-actions/setup-julia@v1
+ - uses: actions/checkout@v4
+
+ - name: Setup Juliaup
+ uses: julia-actions/install-juliaup@v2
with:
- version: 1.8
- - uses: actions/cache@v1
- env:
- cache-name: cache-artifacts
- with:
- path: ~/.julia/artifacts
- key: ${{ runner.os }}-test-${{ env.cache-name }}-${{ hashFiles('**/Project.toml') }}
- restore-keys: |
- ${{ runner.os }}-test-${{ env.cache-name }}-
- ${{ runner.os }}-test-
- ${{ runner.os }}-
- - uses: conda-incubator/setup-miniconda@v2
- with:
- environment-file: environment.yml
- python-version: 3.7
- activate-environment: rms_env
- - name: Fix PyCall linking
- run: |
- julia -e 'ENV["PYTHON"]=ENV["CONDA"] * "/envs/rms_env/bin/python"; using Pkg; Pkg.add("PyCall"); Pkg.build("PyCall")'
- - uses: julia-actions/julia-buildpkg@v1
- - name: Build
- run: |
- julia -e 'using Pkg; Pkg.develop(PackageSpec(path="../ReactionMechanismSimulator.jl")); Pkg.build("ReactionMechanismSimulator");'
- - name: Run tests
+ channel: '1.10'
+
+ - name: Build and Test
run: |
- julia -e 'using Pkg; Pkg.test("ReactionMechanismSimulator";coverage=true)'
+ julia -e 'using Pkg; Pkg.develop(Pkg.PackageSpec(path="../ReactionMechanismSimulator.jl/")); Pkg.build("ReactionMechanismSimulator"); Pkg.test("ReactionMechanismSimulator"; coverage=true)'
+
- uses: julia-actions/julia-processcoverage@v1
+
- uses: codecov/codecov-action@v1
with:
file: lcov.info
diff --git a/.github/workflows/documentation.yml b/.github/workflows/documentation.yml
index bcef673ac..3b5330442 100644
--- a/.github/workflows/documentation.yml
+++ b/.github/workflows/documentation.yml
@@ -13,21 +13,24 @@ jobs:
contents: write
runs-on: ubuntu-latest
steps:
- - uses: actions/checkout@v2
- - uses: julia-actions/setup-julia@latest
- with:
- version: 1.8
- - uses: conda-incubator/setup-miniconda@v2
+ - uses: actions/checkout@v4
+
+ - name: Setup Juliaup
+ uses: julia-actions/install-juliaup@v2
with:
- environment-file: environment.yml
- python-version: 3.7
- activate-environment: rms_env
- - name: Install dependencies
+ channel: '1.10'
+
+ - uses: julia-actions/cache@v2
+
+ - uses: julia-actions/julia-buildpkg@v1
+
+ - name: Build
run: |
- julia -e 'ENV["PYTHON"]=ENV["CONDA"] * "/envs/rms_env/bin/python"; using Pkg; Pkg.add("PyCall"); Pkg.build("PyCall")'
- julia --project=docs/ -e 'using Pkg; Pkg.develop(PackageSpec(path=pwd())); Pkg.instantiate();'
- - name: Build and deploy
+ julia -e 'using Pkg; Pkg.develop(Pkg.PackageSpec(path="../ReactionMechanismSimulator.jl/")); Pkg.build("ReactionMechanismSimulator"); Pkg.instantiate();'
+
+ - name: Build and deploy Documentation
env:
GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # For authentication with GitHub Actions token
DOCUMENTER_DEBUG: true
- run: julia --color=yes --project=docs docs/make.jl
+ run: |
+ julia --color=yes --project=docs docs/make.jl
diff --git a/.gitignore b/.gitignore
index 16c244b47..b37309739 100644
--- a/.gitignore
+++ b/.gitignore
@@ -3,4 +3,8 @@
*.dot
docs/build/
.DS_Store
-deps/build.log
\ No newline at end of file
+deps/build.log
+.CondaPkg/
+rms_env/
+*.cov
+Manifest.toml
diff --git a/CondaPkg.toml b/CondaPkg.toml
new file mode 100644
index 000000000..42b3fd0bb
--- /dev/null
+++ b/CondaPkg.toml
@@ -0,0 +1 @@
+channels = ["mjohnson541", "rmg", "conda-forge", "cantera"]
diff --git a/Project.toml b/Project.toml
index 7f5fa81e8..596ee3a4a 100644
--- a/Project.toml
+++ b/Project.toml
@@ -6,7 +6,7 @@ version = "1.0.0"
[deps]
Calculus = "49dc2e85-a5d0-5ad3-a950-438e2897f1b9"
Colors = "5ae59095-9a9b-59fe-a467-6f913c188581"
-Conda = "8f4d0f93-b110-5947-807f-2305c1781a2d"
+CondaPkg = "992eb4ea-22a4-4c89-a5bb-47a3300528ab"
CSV = "336ed68f-0bac-5ca0-87d4-7b16caf5d00b"
DataFrames = "a93c6f00-e57d-5684-b7b6-d8193f3e46c0"
FastGaussQuadrature = "442a2c76-b920-505d-bb47-c5924d526838"
@@ -21,8 +21,8 @@ ModelingToolkit = "961ee093-0014-501f-94e3-6117800e7a78"
OrdinaryDiffEq = "1dea7af3-3e70-54e6-95c3-0bf5283fa5ed"
Parameters = "d96e819e-fc66-5662-9728-84c9c7592b0a"
PreallocationTools = "d236fae5-4411-538c-8e31-a6e3d9e00b46"
-PyCall = "438e738f-606a-5dbb-bf0a-cddfbfd45ab0"
-PyPlot = "d330b81b-6aea-500a-939a-2ce795aea3ee"
+PythonCall = "6099a3de-0909-46bc-b1f4-468b9a2dfc0d"
+PythonPlot = "274fc56d-3b97-40fa-a1cd-1b4a50311bf9"
QuartzImageIO = "dca85d43-d64c-5e67-8c65-017450d5d020"
RecursiveArrayTools = "731186ca-8d62-57ce-b412-fbd966d074cd"
ReverseDiff = "37e2e3b7-166d-5795-8a7a-e32c996b4267"
@@ -39,12 +39,11 @@ Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
Tracker = "9f7883ad-71c0-57eb-9f7f-b5c9e6d3789c"
Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
YAML = "ddb6d928-2868-570f-bddf-ab3f9cf99eb6"
-Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f"
[compat]
Calculus = "0.4,0.5"
Colors = "0.11,0.12"
-Conda = "1"
+CondaPkg = "0"
CSV = "0.10"
DataFrames = "1"
SciMLSensitivity = "^7"
@@ -58,8 +57,8 @@ ModelingToolkit = "8"
OrdinaryDiffEq = "^6"
Parameters = "0.12"
PreallocationTools = "0.4"
-PyCall = "1"
-PyPlot = "2"
+PythonCall = "0"
+PythonPlot = "1"
QuartzImageIO = "0.7"
RecursiveArrayTools = "2.17"
ReverseDiff = "1.9"
@@ -72,5 +71,4 @@ Symbolics = "4"
Tracker = "0.2"
Unitful = "^1.3"
YAML = "0.4"
-Zygote = "0.5,0.6"
julia = "^1.6"
diff --git a/README.md b/README.md
index e29dcf0f4..008cf8d31 100644
--- a/README.md
+++ b/README.md
@@ -33,7 +33,7 @@ RMS has been used in many applications:
## How to cite
Please include the following citations for ReactionMechanismSimulator.jl in general and for transitory sensitivities and the automatic mechanism analysis toolkit respectively.
-- Johnson, M. S., Pang, H.-W., Payne, A. M., & Green, W. H. (2023). ReactionMechanismSimulator.jl: A Modern Approach to Chemical Kinetic Mechanism Simulation and Analysis. https://doi.org/10.26434/CHEMRXIV-2023-TJ34T
+- Johnson, M. S., Pang, H.-W., Payne, A. M., & Green, W. H. (2023). ReactionMechanismSimulator.jl: A Modern Approach to Chemical Kinetic Mechanism Simulation and Analysis. Int. J. Chem. Kinet. 2024;1-16 https://doi.org/10.1002/kin.21753
- Johnson, M. S., McGill, C. J., & Green, W. H. (2022). Transitory Sensitivity in Automatic Chemical Kinetic Mechanism Analysis. https://doi.org/10.26434/CHEMRXIV-2022-ZSFJC
## Installation
diff --git a/deps/build.jl b/deps/build.jl
index 8d8cf05be..fd594b0b5 100644
--- a/deps/build.jl
+++ b/deps/build.jl
@@ -1,21 +1,29 @@
-using PyCall
-using Conda
-packages = Conda._installed_packages()
-if !("rmg" in packages) && !("rmgmolecule" in packages) && (PyCall.pyversion.major != 3 || PyCall.pyversion.minor != 7)
- const Pkg = Base.require(Base.PkgId(Base.UUID("44cfe95a-1eb2-52ea-b672-e2afdf69b78f"), "Pkg"))
- Conda.rm("mamba")
- Conda.add("conda=4")
- Conda.add("mamba")
- Conda.update()
- Conda.add("python=3.7")
- try
- Conda.rm("numpy") #get around MKL problem
- catch e
+using CondaPkg
+using PythonCall
+
+has_rmgpy = true
+has_rmgmolecule = true
+try
+ PythonCall.pyimport("rmgpy")
+catch
+ has_rmgpy = false
+end
+try
+ PythonCall.pyimport("molecule")
+catch
+ has_rmgmolecule = false
+end
+
+if !has_rmgpy && !has_rmgmolecule
+
+ if !(v"3.7" <= PythonCall.C.python_version() && PythonCall.C.python_version() <= v"3.9")
+ CondaPkg.add("python"; version=">=3.9")
end
- Conda.add("nomkl")
- Conda.add("numpy")
- Conda.add_channel("mjohnson541")
- Conda.add_channel("hwpang")
- Conda.add("rmgmolecule")
- Pkg.build("PyCall")
-end
\ No newline at end of file
+ CondaPkg.add("rmgmolecule"; version=">=0.3.0", channel="mjohnson541")
+ CondaPkg.add("matplotlib", channel="conda-forge")
+ CondaPkg.add("rdkit", channel="conda-forge")
+ CondaPkg.add("pydot", channel="conda-forge")
+end
+
+const Pkg = Base.require(Base.PkgId(Base.UUID("44cfe95a-1eb2-52ea-b672-e2afdf69b78f"), "Pkg"))
+Pkg.build("PythonCall")
\ No newline at end of file
diff --git a/docs/src/Installation.md b/docs/src/Installation.md
index d11e50762..d32f63a84 100644
--- a/docs/src/Installation.md
+++ b/docs/src/Installation.md
@@ -37,9 +37,10 @@ The above instructions will automatically handle Julia-Python linking. However,
```
import Pkg
-Pkg.add("PyCall")
-ENV["CONDA_JL_HOME"] = PATH_TO_YOUR_ENV
-Pkg.build("Conda")
-ENV["PYTHON"] = PATH_TO_PYTHON
-Pkg.build("PyCall")
+ENV["JULIA_CONDAPKG_BACKEND"] = "Null"
+ENV["JULIA_PYTHONCALL_EXE"] = "/path/to/python"
+Pkg.add("CondaPkg")
+Pkg.build("CondaPkg")
+Pkg.add("PythonCall")
+Pkg.build("PythonCall")
```
\ No newline at end of file
diff --git a/environment.yml b/environment.yml
deleted file mode 100644
index 65a6590b4..000000000
--- a/environment.yml
+++ /dev/null
@@ -1,11 +0,0 @@
-name: rms_env
-channels:
- - defaults
- - hwpang
- - rmg
- - conda-forge
-dependencies:
- - rdkit
- - hwpang::rmgmolecule
- - pydot
- - matplotlib
\ No newline at end of file
diff --git a/iJulia/Automatic Mechanism Analysis Example.ipynb b/iJulia/Automatic Mechanism Analysis Example.ipynb
index 3bcb6beaa..07afd6064 100644
--- a/iJulia/Automatic Mechanism Analysis Example.ipynb
+++ b/iJulia/Automatic Mechanism Analysis Example.ipynb
@@ -8,7 +8,7 @@
"outputs": [],
"source": [
"using Sundials\n",
- "using PyPlot\n",
+ "using PythonPlot\n",
"using ReactionMechanismSimulator"
]
},
diff --git a/iJulia/ConstantPH2Combustion.ipynb b/iJulia/ConstantPH2Combustion.ipynb
index 441490bee..1b2a59bdf 100644
--- a/iJulia/ConstantPH2Combustion.ipynb
+++ b/iJulia/ConstantPH2Combustion.ipynb
@@ -29,7 +29,7 @@
"outputs": [],
"source": [
"using DifferentialEquations\n",
- "using PyPlot\n",
+ "using PythonPlot\n",
"using ReactionMechanismSimulator"
]
},
diff --git a/iJulia/ConstantTPH2Combustion.ipynb b/iJulia/ConstantTPH2Combustion.ipynb
index 7c955efa4..b2c53e2c7 100644
--- a/iJulia/ConstantTPH2Combustion.ipynb
+++ b/iJulia/ConstantTPH2Combustion.ipynb
@@ -9,7 +9,7 @@
"using DiffEqBase\n",
"using Sundials\n",
"using DiffEqSensitivity\n",
- "using PyPlot\n",
+ "using PythonPlot\n",
"using ReactionMechanismSimulator"
]
},
diff --git a/iJulia/ConstantTVOctaneOxidation.ipynb b/iJulia/ConstantTVOctaneOxidation.ipynb
index e2dadd573..1689a1fb0 100644
--- a/iJulia/ConstantTVOctaneOxidation.ipynb
+++ b/iJulia/ConstantTVOctaneOxidation.ipynb
@@ -7,7 +7,7 @@
"outputs": [],
"source": [
"using DifferentialEquations\n",
- "using PyPlot\n",
+ "using PythonPlot\n",
"using ReactionMechanismSimulator"
]
},
diff --git a/iJulia/ConstantVH2Combustion.ipynb b/iJulia/ConstantVH2Combustion.ipynb
index 65ee53e0d..8e8fdbccf 100644
--- a/iJulia/ConstantVH2Combustion.ipynb
+++ b/iJulia/ConstantVH2Combustion.ipynb
@@ -7,7 +7,7 @@
"outputs": [],
"source": [
"using DifferentialEquations\n",
- "using PyPlot\n",
+ "using PythonPlot\n",
"using ReactionMechanismSimulator"
]
},
diff --git a/iJulia/Gas-Catalyst Interface.ipynb b/iJulia/Gas-Catalyst Interface.ipynb
index 912826878..796dbfa2b 100644
--- a/iJulia/Gas-Catalyst Interface.ipynb
+++ b/iJulia/Gas-Catalyst Interface.ipynb
@@ -7,7 +7,7 @@
"outputs": [],
"source": [
"using ReactionMechanismSimulator\n",
- "using PyPlot\n",
+ "using PythonPlot\n",
"using DifferentialEquations\n",
"using Sundials"
]
diff --git a/iJulia/ParametrizedTConstantVOctaneOxidation.ipynb b/iJulia/ParametrizedTConstantVOctaneOxidation.ipynb
index a2fe3b02f..e1b55d79d 100644
--- a/iJulia/ParametrizedTConstantVOctaneOxidation.ipynb
+++ b/iJulia/ParametrizedTConstantVOctaneOxidation.ipynb
@@ -7,7 +7,7 @@
"outputs": [],
"source": [
"using DifferentialEquations\n",
- "using PyPlot\n",
+ "using PythonPlot\n",
"using ReactionMechanismSimulator"
]
},
diff --git a/iJulia/ParametrizedTPH2Combustion.ipynb b/iJulia/ParametrizedTPH2Combustion.ipynb
index 504dc7a66..8c371e99d 100644
--- a/iJulia/ParametrizedTPH2Combustion.ipynb
+++ b/iJulia/ParametrizedTPH2Combustion.ipynb
@@ -7,7 +7,7 @@
"outputs": [],
"source": [
"using DifferentialEquations\n",
- "using PyPlot\n",
+ "using PythonPlot\n",
"using ReactionMechanismSimulator"
]
},
diff --git a/iJulia/ParametrizedVH2Combustion.ipynb b/iJulia/ParametrizedVH2Combustion.ipynb
index 3ecdfd589..1e35e5d51 100644
--- a/iJulia/ParametrizedVH2Combustion.ipynb
+++ b/iJulia/ParametrizedVH2Combustion.ipynb
@@ -7,7 +7,7 @@
"outputs": [],
"source": [
"using DifferentialEquations\n",
- "using PyPlot\n",
+ "using PythonPlot\n",
"using ReactionMechanismSimulator"
]
},
diff --git a/iJulia/Quasi-Steady State Assumptions and Isomer Lumping.ipynb b/iJulia/Quasi-Steady State Assumptions and Isomer Lumping.ipynb
index 56bb3feff..d6c68e31d 100644
--- a/iJulia/Quasi-Steady State Assumptions and Isomer Lumping.ipynb
+++ b/iJulia/Quasi-Steady State Assumptions and Isomer Lumping.ipynb
@@ -9,7 +9,7 @@
"source": [
"using ReactionMechanismSimulator\n",
"using ReactionMechanismSimulator.Sundials\n",
- "using ReactionMechanismSimulator.PyPlot"
+ "using ReactionMechanismSimulator.PythonPlot"
]
},
{
diff --git a/iJulia/Vapor-Liquid Two-Phase Low-Temperature Pyrolysis.ipynb b/iJulia/Vapor-Liquid Two-Phase Low-Temperature Pyrolysis.ipynb
index 15ea72c64..99860d945 100644
--- a/iJulia/Vapor-Liquid Two-Phase Low-Temperature Pyrolysis.ipynb
+++ b/iJulia/Vapor-Liquid Two-Phase Low-Temperature Pyrolysis.ipynb
@@ -1429,7 +1429,7 @@
"source": [
"using ReactionMechanismSimulator\n",
"using ReactionMechanismSimulator.Sundials\n",
- "using ReactionMechanismSimulator.PyPlot"
+ "using ReactionMechanismSimulator.PythonPlot"
]
},
{
diff --git a/src/Calculators/Rate.jl b/src/Calculators/Rate.jl
index c873c58a0..1fd776a89 100644
--- a/src/Calculators/Rate.jl
+++ b/src/Calculators/Rate.jl
@@ -13,8 +13,8 @@ export AbstractFalloffRate
Ea::Q
unc::P = EmptyRateUncertainty()
end
-@inline (arr::Arrhenius)(;T::Q,P::N=0.0,C::S=0.0,phi=0.0) where {Q<:Real,N<:Real,S<:Real} = @fastmath arr.A*T^arr.n*exp(-arr.Ea/(R*T))
-@inline (arr::Arrhenius)(T::Q;P::N=0.0,C::S=0.0,phi=0.0) where {Q<:Real,N<:Real,S<:Real} = @fastmath arr.A*T^arr.n*exp(-arr.Ea/(R*T))
+@inline (arr::Arrhenius)(;T::Q,P::N=0.0,C::S=0.0,phi=0.0,dGrxn=0.0,d=0.0) where {Q<:Real,N<:Real,S<:Real} = @fastmath arr.A*T^arr.n*exp(-arr.Ea/(R*T))
+@inline (arr::Arrhenius)(T::Q;P::N=0.0,C::S=0.0,phi=0.0,d=0.0) where {Q<:Real,N<:Real,S<:Real} = @fastmath arr.A*T^arr.n*exp(-arr.Ea/(R*T))
export Arrhenius
@with_kw struct StickingCoefficient{N<:Real,K<:Real,Q<:Real,P<:AbstractRateUncertainty} <: AbstractRate
@@ -23,21 +23,50 @@ export Arrhenius
Ea::Q
unc::P = EmptyRateUncertainty()
end
-@inline (arr::StickingCoefficient)(;T::Q,P::N=0.0,C::S=0.0,phi=0.0) where {Q<:Real,N<:Real,S<:Real} = @fastmath min(arr.A*T^arr.n*exp(-arr.Ea/(R*T)),1.0)
-@inline (arr::StickingCoefficient)(T::Q;P::N=0.0,C::S=0.0,phi=0.0) where {Q<:Real,N<:Real,S<:Real} = @fastmath min(arr.A*T^arr.n*exp(-arr.Ea/(R*T)),1.0)
+@inline (arr::StickingCoefficient)(;T::Q,P::N=0.0,C::S=0.0,phi=0.0,dGrxn=0.0,d=0.0) where {Q<:Real,N<:Real,S<:Real} = @fastmath min(arr.A*T^arr.n*exp(-arr.Ea/(R*T)),1.0)
+@inline (arr::StickingCoefficient)(T::Q;P::N=0.0,C::S=0.0,phi=0.0,dGrxn=0.0,d=0.0) where {Q<:Real,N<:Real,S<:Real} = @fastmath min(arr.A*T^arr.n*exp(-arr.Ea/(R*T)),1.0)
export StickingCoefficient
-@with_kw struct Arrheniusq{N<:Real,K<:Real,Q<:Real,P<:AbstractRateUncertainty,B} <: AbstractRate
+@with_kw struct Arrheniusq{N<:Real,K<:Real,Q<:Real,R<:Real,P<:AbstractRateUncertainty,B} <: AbstractRate
A::N
n::K
Ea::Q
q::B = 0.0
+ V0::R = 0.0
unc::P = EmptyRateUncertainty()
end
-@inline (arr::Arrheniusq)(;T::Q,P::N=0.0,C::S=0.0,phi=0.0) where {Q<:Real,N<:Real,S<:Real} = @fastmath arr.A*T^arr.n*exp((-arr.Ea-arr.q*F*phi)/(R*T))
-@inline (arr::Arrheniusq)(T::Q;P::N=0.0,C::S=0.0,phi=0.0) where {Q<:Real,N<:Real,S<:Real} = @fastmath arr.A*T^arr.n*exp((-arr.Ea-arr.q*F*phi)/(R*T))
+@inline (arr::Arrheniusq)(;T::Q, P::N=0.0, C::S=0.0, phi=0.0, dGrxn=0.0, d=0.0) where {Q<:Real, N<:Real, S<:Real} = begin
+ barrier = arr.Ea+arr.q*F*(phi-arr.V0)
+ corrected_barrier = max(0, dGrxn, barrier)
+ @fastmath arr.A*T^arr.n*exp(-corrected_barrier/(R*T))
+end
+@inline (arr::Arrheniusq)(T::Q; P::N=0.0, C::S=0.0, phi=0.0, dGrxn=0.0, d=0.0) where {Q<:Real, N<:Real, S<:Real} = begin
+ barrier = arr.Ea+arr.q*F*(phi-arr.V0)
+ corrected_barrier = max(0, dGrxn, barrier)
+ @fastmath arr.A*T^arr.n*exp(-corrected_barrier/(R*T))
+end
export Arrheniusq
+@with_kw struct Marcus{N<:Real,K<:Real,Q,P<:AbstractRateUncertainty,B} <: AbstractRate
+ A::N
+ n::K
+ lmbd_i_coefs::Q
+ lmbd_o::K
+ wr::K = 0.0
+ wp::K = 0.0
+ beta::B
+ unc::P = EmptyRateUncertainty()
+end
+@inline function (arr::Marcus)(;T::Q,P::N=0.0,C::S=0.0,phi=0.0,dGrxn=0.0,d=0.0) where {Q<:Real,N<:Real,S<:Real}
+ @fastmath lmbd = arr.lmbd_o + evalpoly(T,arr.lmbd_i_coefs)
+ @fastmath arr.A*T^arr.n*exp(-lmbd/4.0*(1.0+dGrxn/lmbd)^2/(R*T)-arr.beta*d)
+end
+@inline function (arr::Marcus)(T::Q;P::N=0.0,C::S=0.0,phi=0.0,dGrxn=0.0,d=0.0) where {Q<:Real,N<:Real,S<:Real}
+ @fastmath lmbd = arr.lmbd_o + evalpoly(T,arr.lmbd_i_coefs)
+ @fastmath return arr.A*T^arr.n*exp(-lmbd/4.0*(1.0+dGrxn/lmbd)^2/(R*T)-arr.beta*d)
+end
+export Marcus
+
@with_kw struct PdepArrhenius{T<:Real,Q<:AbstractRateUncertainty,Z<:AbstractRate} <: AbstractRate
Ps::Array{T,1}
arrs::Array{Z,1}
@@ -45,7 +74,7 @@ export Arrheniusq
end
PdepArrhenius(Ps::Array{Q,1},arrs::Array{Z,1}) where {Q<:Real,Z<:AbstractRate} = PdepArrhenius(sort(Ps),arrs)
-@inline function (parr::PdepArrhenius)(;T::Q=nothing,P::V=nothing,C::S=0.0,phi=0.0) where {Q<:Real,V<:Real,S<:Real}
+@inline function (parr::PdepArrhenius)(;T::Q=nothing,P::V=nothing,C::S=0.0,phi=0.0,dGrxn=0.0,d=0.0) where {Q<:Real,V<:Real,S<:Real}
inds = getBoundingIndsSorted(P,parr.Ps)::Tuple{Int64,Int64}
if inds[2] == -1
@@ -65,7 +94,7 @@ export PdepArrhenius
unc::Q = EmptyRateUncertainty()
end
-@inline function (marr::MultiArrhenius)(;T::Q,P::R=0.0,C::S=0.0,phi=0.0) where {Q<:Real,R<:Real,S<:Real}
+@inline function (marr::MultiArrhenius)(;T::Q,P::R=0.0,C::S=0.0,phi=0.0,dGrxn=0.0,d=0.0) where {Q<:Real,R<:Real,S<:Real}
out = 0.0
for arr in marr.arrs
@fastmath out += arr(T)
@@ -79,7 +108,7 @@ export MultiArrhenius
unc::Q = EmptyRateUncertainty()
end
-@inline function (parr::MultiPdepArrhenius)(;T::Q,P::R=0.0,C::S=0.0,phi=0.0) where {Q<:Real,R<:Real,S<:Real}
+@inline function (parr::MultiPdepArrhenius)(;T::Q,P::R=0.0,C::S=0.0,phi=0.0,dGrxn=0.0,d=0.0) where {Q<:Real,R<:Real,S<:Real}
out = 0.0
for pdar in parr.parrs
@fastmath out += pdar(T=T,P=P)
@@ -95,7 +124,7 @@ export MultiPdepArrhenius
unc::Q = EmptyRateUncertainty()
end
-(tbarr::ThirdBody)(;T::Q=nothing,P::R=0.0,C::S=nothing,phi=0.0) where {Q<:Real,R<:Real,S<:Real} = C*(tbarr.arr(T))
+(tbarr::ThirdBody)(;T::Q=nothing,P::R=0.0,C::S=nothing,phi=0.0,dGrxn=0.0,d=0.0) where {Q<:Real,R<:Real,S<:Real} = C*(tbarr.arr(T))
export ThirdBody
@with_kw struct Lindemann{N<:Integer,K<:AbstractFloat,Q<:AbstractRateUncertainty} <: AbstractFalloffRate
@@ -106,7 +135,7 @@ export ThirdBody
unc::Q = EmptyRateUncertainty()
end
-@inline function (lnd::Lindemann)(;T::Q=nothing,P::R=0.0,C::S=nothing,phi=0.0) where {Q<:Real,R<:Real,S<:Real}
+@inline function (lnd::Lindemann)(;T::Q=nothing,P::R=0.0,C::S=nothing,phi=0.0,dGrxn=0.0,d=0.0) where {Q<:Real,R<:Real,S<:Real}
k0 = lnd.arrlow(T=T)
kinf = lnd.arrhigh(T=T)
@fastmath Pr = k0*C/kinf
@@ -126,7 +155,7 @@ export Lindemann
unc::R = EmptyRateUncertainty()
end
-@inline function (tr::Troe)(;T::Q,P::R=0.0,C::S=nothing,phi=0.0) where {Q<:Real,R<:Real,S<:Real}
+@inline function (tr::Troe)(;T::Q,P::R=0.0,C::S=nothing,phi=0.0,dGrxn=0.0,d=0.0) where {Q<:Real,R<:Real,S<:Real}
k0 = tr.arrlow(T=T)
kinf = tr.arrhigh(T=T)
@fastmath Pr = k0*C/kinf
@@ -195,7 +224,7 @@ export getredtemp
end
export getredpress
-@inline function (ch::Chebyshev)(;T::N,P::Q=0.0,C::B=0.0,phi=0.0) where {N<:Real,B<:Real,Q<:Real}
+@inline function (ch::Chebyshev)(;T::N,P::Q=0.0,C::B=0.0,phi=0.0,dGrxn=0.0,d=0.0) where {N<:Real,B<:Real,Q<:Real}
k = 0.0
Tred = getredtemp(ch,T)
Pred = getredpress(ch,P)
@@ -228,7 +257,7 @@ export getkineticstype
@inline extracttypename(typ::Symbol) = string(typ)
@inline extracttypename(typ) = string(typ.name)
-
+
@inline function _calcdkdCeff(tbarr::ThirdBody,T::Float64,Ceff::Float64)
return @fastmath tbarr.arr(T)
end
diff --git a/src/Calculators/Ratevec.jl b/src/Calculators/Ratevec.jl
index 7b5045743..7b9dcacbb 100644
--- a/src/Calculators/Ratevec.jl
+++ b/src/Calculators/Ratevec.jl
@@ -21,7 +21,7 @@ function Arrheniusvec(arrs::T) where {T<:AbstractArray}
end
return Arrheniusvec(A=A,n=n,Ea=Ea)
end
-@inline (arr::Arrheniusvec)(;T::Q,P::N=0.0,C::S=0.0,phi=0.0) where {Q<:Real,N<:Real,S<:Real} = @fastmath @inbounds arr.A.*exp.(arr.n.*log(T).-arr.Ea.*(1.0/(R*T)))
+@inline (arr::Arrheniusvec)(;T::Q,P::N=0.0,C::S=0.0,phi=0.0,dGrxns=0.0) where {Q<:Real,N<:Real,S<:Real} = @fastmath @inbounds arr.A.*exp.(arr.n.*log(T).-arr.Ea.*(1.0/(R*T)))
@inline (arr::Arrheniusvec)(T::Q;P::N=0.0,C::S=0.0,phi=0.0) where {Q<:Real,N<:Real,S<:Real} = @fastmath @inbounds arr.A.*exp.(arr.n.*log(T).-arr.Ea.*(1.0/(R*T)))
export Arrheniusvec
@@ -86,7 +86,7 @@ export getredtemp
end
export getredpress
-@inline function (ch::Chebyshevvec)(;T::N,P::Q=0.0,C::B=0.0,phi=0.0) where {N<:Real,B<:Real,Q<:Real}
+@inline function (ch::Chebyshevvec)(;T::N,P::Q=0.0,C::B=0.0,phi=0.0,dGrxns=0.0) where {N<:Real,B<:Real,Q<:Real}
k = zeros(N,size(ch.coefs)[1])
Tred = getredtemp(ch,T)
Pred = getredpress(ch,P)
@@ -170,7 +170,7 @@ function Troevec(troes::T) where {T<:AbstractArray}
end
export Troevec
-@inline function (tr::Troevec)(;T::Q=nothing,P::R=0.0,C::S=nothing,phi=0.0) where {Q<:Real,R<:Real,S<:Real}
+@inline function (tr::Troevec)(;T::Q=nothing,P::R=0.0,C::S=nothing,phi=0.0,dGrxns=0.0) where {Q<:Real,R<:Real,S<:Real}
k0 = tr.arrlow(T=T)
kinf = tr.arrhigh(T=T)
@fastmath Pr = k0.*C./kinf
@@ -201,7 +201,7 @@ function PdepArrheniusvec(pdeparrs::T) where {T<:AbstractArray}
end
export PdepArrheniusvec
-@inline function (parr::PdepArrheniusvec)(;T::Q=nothing,P::V=nothing,C::S=0.0,phi=0.0) where {Q<:Real,V<:Real,S<:Real}
+@inline function (parr::PdepArrheniusvec)(;T::Q=nothing,P::V=nothing,C::S=0.0,phi=0.0,dGrxns=0.0) where {Q<:Real,V<:Real,S<:Real}
inds = getBoundingIndsSorted(P,parr.Ps)::Tuple{Int64,Int64}
if inds[2] == -1
return @inbounds parr.arrvecs[inds[1]](T=T)
diff --git a/src/Domain.jl b/src/Domain.jl
index 82d2e05ea..65db32327 100644
--- a/src/Domain.jl
+++ b/src/Domain.jl
@@ -6,6 +6,7 @@ using SciMLBase
using ForwardDiff
using Tracker
using ReverseDiff
+using Logging
abstract type AbstractDomain end
export AbstractDomain
@@ -85,7 +86,7 @@ function ConstantTPDomain(; phase::E2, initialconds::Dict{X,X2}, constantspecies
C = P / (R * T)
V = N * R * T / P
y0[end] = V
- kfs, krevs = getkfkrevs(phase, T, P, C, N, ns, Gs, diffs, V, 0.0)
+ kfs, krevs = getkfkrevs(phase, T, P, C, N, ns, Gs, diffs, V, 0.0, 0.0)
kfsp = deepcopy(kfs)
for ind in efficiencyinds
kfsp[ind] = 1.0
@@ -481,6 +482,7 @@ mutable struct ConstantTVDomain{N<:AbstractPhase,S<:Integer,W<:Real,W2<:Real,I<:
T::W
V::W
phi::W
+ d::W
kfs::Array{W,1}
krevs::Array{W,1}
kfsnondiff::Array{W,1}
@@ -504,6 +506,7 @@ function ConstantTVDomain(; phase::Z, initialconds::Dict{X,E}, constantspecies::
V = 0.0
P = 1.0e8
phi = 0.0
+ d = 0.0
y0 = zeros(length(phase.species))
spnames = [x.name for x in phase.species]
for (key, val) in initialconds
@@ -515,6 +518,8 @@ function ConstantTVDomain(; phase::Z, initialconds::Dict{X,E}, constantspecies::
V = val
elseif key == "Phi"
phi = val
+ elseif key == "d"
+ d = val
else
ind = findfirst(isequal(key), spnames)
@assert typeof(ind) <: Integer "$key not found in species list: $spnames"
@@ -545,18 +550,19 @@ function ConstantTVDomain(; phase::Z, initialconds::Dict{X,E}, constantspecies::
diffs = Array{Float64,1}()
end
P = 1.0e8 #essentiallly assuming this is a liquid
- C = N / V
- kfs, krevs = getkfkrevs(phase, T, P, C, N, ns, Gs, diffs, V, phi)
- kfsnondiff = getkfs(phase, T, P, C, ns, V, phi)
- p = vcat(Gs, kfsnondiff)
+ C = N/V
+ dGrxns = -(phase.stoichmatrix*Gs).+phase.electronchange.*(phi*F)
+ kfs,krevs = getkfkrevs(phase,T,P,C,N,ns,Gs,diffs,V,phi,d)
+ kfsnondiff = getkfs(phase,T,P,C,ns,V,phi,dGrxns,d)
+ p = vcat(Gs,kfsnondiff)
if sparse
jacobian = zeros(typeof(T), length(phase.species), length(phase.species))
else
jacobian = zeros(typeof(T), length(phase.species), length(phase.species))
end
rxnarray = getreactionindices(phase)
- return ConstantTVDomain(phase, [1, length(phase.species)], [1, length(phase.species) + length(phase.reactions)], constspcinds,
- T, V, phi, kfs, krevs, kfsnondiff, efficiencyinds, Gs, rxnarray, mu, diffs, jacobian, sensitivity, false, MVector(false), MVector(0.0), p, Dict{String,Int64}()), y0, p
+ return ConstantTVDomain(phase,[1,length(phase.species)],[1,length(phase.species)+length(phase.reactions)],constspcinds,
+ T,V,phi,d,kfs,krevs,kfsnondiff,efficiencyinds,Gs,rxnarray,mu,diffs,jacobian,sensitivity,false,MVector(false),MVector(0.0),p,Dict{String,Int64}()), y0, p
end
export ConstantTVDomain
@@ -568,6 +574,7 @@ struct ParametrizedTConstantVDomain{N<:AbstractPhase,S<:Integer,W<:Real,W2<:Real
T::FT
V::W
phi::W
+ d::W
efficiencyinds::Array{I,1}
rxnarray::Array{Int64,2}
jacobian::Array{W,2}
@@ -584,6 +591,7 @@ function ParametrizedTConstantVDomain(; phase::IdealDiluteSolution, initialconds
P = 1.0e8 #essentiallly assuming this is a liquid
V = 0.0
phi = 0.0
+ d = 0.0
ts = Array{Float64,1}()
ns = zeros(length(phase.species))
spnames = [x.name for x in phase.species]
@@ -599,6 +607,8 @@ function ParametrizedTConstantVDomain(; phase::IdealDiluteSolution, initialconds
ts = val
elseif key == "Phi"
phi = val
+ elseif key == "d"
+ d = val
else
ind = findfirst(isequal(key), spnames)
@assert typeof(ind) <: Integer "$key not found in species list: $spnames"
@@ -629,8 +639,8 @@ function ParametrizedTConstantVDomain(; phase::IdealDiluteSolution, initialconds
jacobian = zeros(typeof(V), length(phase.species) + 1, length(phase.species) + 1)
end
rxnarray = getreactionindices(phase)
- return ParametrizedTConstantVDomain(phase, [1, length(phase.species)], [1, length(phase.species) + length(phase.reactions)], constspcinds,
- Tfcn, V, phi, efficiencyinds, rxnarray, jacobian, sensitivity, MVector(false), MVector(0.0), p, Dict{String,Int64}()), y0, p
+ return ParametrizedTConstantVDomain(phase,[1,length(phase.species)],[1,length(phase.species)+length(phase.reactions)],constspcinds,
+ Tfcn,V,phi,d,efficiencyinds,rxnarray,jacobian,sensitivity,MVector(false),MVector(0.0),p,Dict{String,Int64}()), y0, p
end
export ParametrizedTConstantVDomain
@@ -642,6 +652,7 @@ mutable struct ConstantTAPhiDomain{N<:AbstractPhase,S<:Integer,W<:Real,W2<:Real,
T::W
A::W
phi::W
+ d::W
kfs::Array{W,1}
krevs::Array{W,1}
efficiencyinds::Array{I,1}
@@ -663,6 +674,7 @@ function ConstantTAPhiDomain(; phase::E2, initialconds::Dict{X,X2}, constantspec
T = 0.0
A = 0.0
phi = 0.0 #default 0.0
+ d = 0.0
y0 = zeros(length(phase.species))
spnames = [x.name for x in phase.species]
for (key, val) in initialconds
@@ -672,6 +684,8 @@ function ConstantTAPhiDomain(; phase::E2, initialconds::Dict{X,X2}, constantspec
A = val
elseif key == "Phi"
phi = val
+ elseif key == "d"
+ d = val
else
ind = findfirst(isequal(key), spnames)
@assert typeof(ind) <: Integer "$key not found in species list: $spnames"
@@ -698,16 +712,16 @@ function ConstantTAPhiDomain(; phase::E2, initialconds::Dict{X,X2}, constantspec
mu = 0.0
end
C = 0.0 #this currently shouldn't matter here, on a surface you shouldn't have pdep
- kfs, krevs = getkfkrevs(phase, T, 0.0, C, N, ns, Gs, [], A, phi)
- p = vcat(Gs, kfs)
+ kfs,krevs = getkfkrevs(phase,T,0.0,C,N,ns,Gs,[],A,phi,d)
+ p = vcat(Gs,kfs)
if sparse
jacobian = spzeros(typeof(T), length(phase.species), length(phase.species))
else
jacobian = zeros(typeof(T), length(phase.species), length(phase.species))
end
rxnarray = getreactionindices(phase)
- return ConstantTAPhiDomain(phase, [1, length(phase.species)], [1, length(phase.species) + length(phase.reactions)], constspcinds,
- T, A, phi, kfs, krevs, efficiencyinds, Gs, rxnarray, mu, Array{Float64,1}(), jacobian, sensitivity, false, MVector(false), MVector(0.0), p, Dict{String,Int64}()), y0, p
+ return ConstantTAPhiDomain(phase,[1,length(phase.species)],[1,length(phase.species)+length(phase.reactions)],constspcinds,
+ T,A,phi,d,kfs,krevs,efficiencyinds,Gs,rxnarray,mu,Array{Float64,1}(),jacobian,sensitivity,false,MVector(false),MVector(0.0),p,Dict{String,Int64}()), y0, p
end
export ConstantTAPhiDomain
@@ -726,6 +740,8 @@ mutable struct FragmentBasedConstantTrhoDomain{N<:AbstractPhase,S<:Integer,W<:Re
constantspeciesinds::Array{S,1}
T::Float64
rho::Float64
+ phi::W
+ d::W
A::Float64
kfs::Array{W,1}
krevs::Array{W,1}
@@ -752,6 +768,8 @@ function FragmentBasedConstantTrhoDomain(; phase::Z, initialconds::Dict{X,E}, co
mass = 0.0
P = 1.0e8
A = 0.0
+ phi = 0.0 #default 0
+ d = 0.0
fragmentnames = getfield.(getphasespecies(phase), :name)
@@ -767,6 +785,10 @@ function FragmentBasedConstantTrhoDomain(; phase::Z, initialconds::Dict{X,E}, co
elseif key == "mass"
mass = val
y0[end] = val
+ elseif key == "Phi"
+ phi = val
+ elseif key == "d"
+ d = val
else
ind = findfirst(isequal(key), fragmentnames)
@assert typeof(ind) <: Integer "$key not found in fragment list: $fragmentnames"
@@ -803,11 +825,11 @@ function FragmentBasedConstantTrhoDomain(; phase::Z, initialconds::Dict{X,E}, co
diffs = Array{Float64,1}()
end
- C = N / V
- kfs, krevs = getkfkrevs(phase, T, P, C, N, ns, Gs, diffs, V, 0.0)
- kfsnondiff = getkfs(phase, T, P, C, ns, V, 0.0)
-
- p = vcat(Gs, kfsnondiff)
+ C = N/V
+ dGrxns = -(phase.stoichmatrix*Gs).+phase.electronchange.*(phi*F)
+ kfs,krevs = getkfkrevs(phase,T,P,C,N,ns,Gs,diffs,V,phi,d)
+ kfsnondiff = getkfs(phase,T,P,C,ns,V,phi,dGrxns,d)
+ p = vcat(Gs,kfsnondiff)
if sparse
jacobian = zeros(typeof(T), length(getphasespecies(phase)), length(getphasespecies(phase)))
else
@@ -815,7 +837,7 @@ function FragmentBasedConstantTrhoDomain(; phase::Z, initialconds::Dict{X,E}, co
end
rxnarray = getreactionindices(phase)
return FragmentBasedConstantTrhoDomain(phase, [1, length(fragmentnames), length(fragmentnames) + 1], [1, length(phase.species) + length(phase.reactions)], constspcinds,
- T, rho, A, kfs, krevs, kfsnondiff, efficiencyinds, Gs, rxnarray, mu, diffs, jacobian, sensitivity, false, MVector(false), MVector(0.0), p, Dict("mass" => length(fragmentnames) + 1)), y0, p
+ T, rho, phi, d, A, kfs, krevs, kfsnondiff, efficiencyinds, Gs, rxnarray, mu, diffs, jacobian, sensitivity, false, MVector(false), MVector(0.0), p, Dict("mass" => length(fragmentnames) + 1)), y0, p
end
export FragmentBasedConstantTrhoDomain
@@ -828,6 +850,7 @@ mutable struct ConstantTLiqFilmDomain{N<:AbstractPhase,S<:Integer,W<:Real,W2<:Re
T::W
epsilon::W
phi::W
+ d::W
kfs::Array{W,1}
krevs::Array{W,1}
kfsnondiff::Array{W,1}
@@ -852,6 +875,7 @@ function ConstantTLiqFilmDomain(; phase::Z, initialconds::Dict{X,E}, constantspe
V = 0.0
P = 1.0e8
phi = 0.0
+ d = 0.0
epsilon = 0.0
y0 = zeros(length(phase.species) + 1)
spnames = [x.name for x in phase.species]
@@ -865,6 +889,10 @@ function ConstantTLiqFilmDomain(; phase::Z, initialconds::Dict{X,E}, constantspe
y0[end] = val
elseif key == "epsilon"
epsilon = val
+ elseif key == "Phi"
+ phi = val
+ elseif key == "d"
+ d = val
else
ind = findfirst(isequal(key), spnames)
@assert typeof(ind) <: Integer "$key not found in species list: $spnames"
@@ -898,8 +926,8 @@ function ConstantTLiqFilmDomain(; phase::Z, initialconds::Dict{X,E}, constantspe
end
P = 1.0e8 #essentiallly assuming this is a liquid
C = N / V
- kfs, krevs = getkfkrevs(phase, T, P, C, N, ns, Gs, diffs, V, phi)
- kfsnondiff = getkfs(phase, T, P, C, ns, V, phi)
+ kfs, krevs = getkfkrevs(phase, T, P, C, N, ns, Gs, diffs, V, phi, d)
+ kfsnondiff = getkfs(phase, T, P, C, ns, V, phi, d)
p = vcat(Gs, kfsnondiff)
if sparse
jacobian = zeros(typeof(T), length(phase.species), length(phase.species))
@@ -908,7 +936,7 @@ function ConstantTLiqFilmDomain(; phase::Z, initialconds::Dict{X,E}, constantspe
end
rxnarray = getreactionindices(phase)
return ConstantTLiqFilmDomain(phase, [1, length(phase.species), length(phase.species) + 1], [1, length(phase.species) + length(phase.reactions)], constspcinds,
- T, epsilon, phi, kfs, krevs, kfsnondiff, efficiencyinds, Gs, rxnarray, mu, diffs, jacobian, sensitivity, false, MVector(false), MVector(0.0), p, Dict{String,Int64}(["V" => length(phase.species) + 1])), y0, p
+ T, epsilon, phi, d, kfs, krevs, kfsnondiff, efficiencyinds, Gs, rxnarray, mu, diffs, jacobian, sensitivity, false, MVector(false), MVector(0.0), p, Dict{String,Int64}(["V" => length(phase.species) + 1])), y0, p
end
export ConstantTLiqFilmDomain
@@ -920,7 +948,7 @@ export ConstantTLiqFilmDomain
cs = ns ./ V
C = N / V
for ind in d.efficiencyinds #efficiency related rates may have changed
- d.kfs[ind], d.krevs[ind] = getkfkrev(d.phase.reactions[ind], d.phase, d.T, d.P, C, N, ns, d.Gs, d.diffusivity, V, 0.0)
+ d.kfs[ind],d.krevs[ind] = getkfkrev(d.phase.reactions[ind],d.phase,d.T,d.P,C,N,ns,d.Gs,d.diffusivity,V,0.0,0.0)
end
return ns, cs, d.T, d.P, V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
end
@@ -941,13 +969,13 @@ end
@views nokfchg = count(d.kfs .!= kfps) <= length(d.efficiencyinds) && all(kfps[d.efficiencyinds] .== 1.0)
if nothermochg && nokfchg
for ind in d.efficiencyinds #efficiency related rates may have changed
- d.kfs[ind], d.krevs[ind] = getkfkrev(d.phase.reactions[ind], d.phase, d.T, d.P, C, N, ns, d.Gs, d.diffusivity, V, 0.0; f=kfps[ind])
+ d.kfs[ind],d.krevs[ind] = getkfkrev(d.phase.reactions[ind],d.phase,d.T,d.P,C,N,ns,d.Gs,d.diffusivity,V,0.0,0.0;f=kfps[ind])
end
return ns, cs, d.T, d.P, V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
elseif nothermochg
d.kfs = kfps
for ind in d.efficiencyinds #efficiency related rates may have changed
- d.kfs[ind], d.krevs[ind] = getkfkrev(d.phase.reactions[ind], d.phase, d.T, d.P, C, N, ns, d.Gs, d.diffusivity, V, 0.0; f=kfps[ind])
+ d.kfs[ind],d.krevs[ind] = getkfkrev(d.phase.reactions[ind],d.phase,d.T,d.P,C,N,ns,d.Gs,d.diffusivity,V,0.0,0.0;f=kfps[ind])
end
return ns, cs, d.T, d.P, V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
else #need to handle thermo changes
@@ -957,9 +985,9 @@ end
else
d.Gs = d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
end
- krevs = getkfkrevs(d.phase, d.T, d.P, C, N, ns, d.Gs, d.diffusivity, V, 0.0; kfs=d.kfs)[2]
+ krevs = getkfkrevs(d.phase,d.T,d.P,C,N,ns,d.Gs,d.diffusivity,V,0.0,0.0;kfs=d.kfs)[2]
for ind in d.efficiencyinds #efficiency related rates may have changed
- d.kfs[ind], d.krevs[ind] = getkfkrev(d.phase.reactions[ind], d.phase, d.T, d.P, C, N, ns, d.Gs, d.diffusivity, V, 0.0; f=kfps[ind])
+ d.kfs[ind],d.krevs[ind] = getkfkrev(d.phase.reactions[ind],d.phase,d.T,d.P,C,N,ns,d.Gs,d.diffusivity,V,0.0,0.0;f=kfps[ind])
end
return ns, cs, d.T, d.P, V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
end
@@ -978,9 +1006,9 @@ end
kfs = convert(typeof(y), d.p[length(d.phase.species)+1:end] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)])
Gs = d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
end
- krevs = convert(typeof(y), getkfkrevs(d.phase, d.T, d.P, C, N, ns, Gs, d.diffusivity, V, 0.0; kfs=kfs)[2])
+ krevs = convert(typeof(y),getkfkrevs(d.phase,d.T,d.P,C,N,ns,Gs,d.diffusivity,V,0.0,0.0;kfs=kfs)[2])
for ind in d.efficiencyinds #efficiency related rates may have changed
- kfs[ind], krevs[ind] = getkfkrev(d.phase.reactions[ind], d.phase, d.T, d.P, C, N, ns, Gs, d.diffusivity, V, 0.0; f=kfs[ind])
+ kfs[ind],krevs[ind] = getkfkrev(d.phase.reactions[ind],d.phase,d.T,d.P,C,N,ns,Gs,d.diffusivity,V,0.0,0.0;f=kfs[ind])
end
return ns, cs, d.T, d.P, V, C, N, d.mu, kfs, krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
end
@@ -998,9 +1026,9 @@ end
kfs = d.p[length(d.phase.species)+1:end] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
Gs = d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
end
- krevs = getkfkrevs(d.phase, d.T, d.P, C, N, ns, Gs, d.diffusivity, V, 0.0; kfs=kfs)[2]
+ krevs = getkfkrevs(d.phase,d.T,d.P,C,N,ns,Gs,d.diffusivity,V,0.0,0.0;kfs=kfs)[2]
for ind in d.efficiencyinds #efficiency related rates may have changed
- kfs[ind], krevs[ind] = getkfkrev(d.phase.reactions[ind], d.phase, d.T, d.P, C, N, ns, Gs, d.diffusivity, V, 0.0; f=kfs[ind])
+ kfs[ind],krevs[ind] = getkfkrev(d.phase.reactions[ind],d.phase,d.T,d.P,C,N,ns,Gs,d.diffusivity,V,0.0,0.0;f=kfs[ind])
end
return ns, cs, d.T, d.P, V, C, N, d.mu, kfs, krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
end
@@ -1020,9 +1048,9 @@ end
kfs .= d.p[length(d.phase.species)+1:end] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
Gs = d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
end
- krevs .= getkfkrevs(d.phase, d.T, d.P, C, N, ns, Gs, d.diffusivity, V, 0.0; kfs=kfs)[2]
+ krevs .= getkfkrevs(d.phase,d.T,d.P,C,N,ns,Gs,d.diffusivity,V,0.0,0.0;kfs=kfs)[2]
for ind in d.efficiencyinds #efficiency related rates may have changed
- kfs[ind], krevs[ind] = getkfkrev(d.phase.reactions[ind], d.phase, d.T, d.P, C, N, ns, Gs, d.diffusivity, V, 0.0; f=kfs[ind])
+ kfs[ind],krevs[ind] = getkfkrev(d.phase.reactions[ind],d.phase,d.T,d.P,C,N,ns,Gs,d.diffusivity,V,0.0,0.0;f=kfs[ind])
end
return ns, cs, d.T, d.P, V, C, N, d.mu, kfs, krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
end
@@ -1035,13 +1063,13 @@ end
C = N / V
if !d.alternativepformat
Gs = p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
- kfs = [ind in d.efficiencyinds ? getkfkrev(d.phase.reactions[ind], d.phase, d.T, d.P, C, N, ns, Gs, d.diffusivity, V, 0.0)[1] * p[d.parameterindexes[1]-1+length(d.phase.species)+ind] : p[d.parameterindexes[1]-1+length(d.phase.species)+ind] for ind in 1:length(d.phase.reactions)]
+ kfs = [ind in d.efficiencyinds ? getkfkrev(d.phase.reactions[ind],d.phase,d.T,d.P,C,N,ns,Gs,d.diffusivity,V,0.0,0.0)[1]*p[d.parameterindexes[1]-1+length(d.phase.species)+ind] : p[d.parameterindexes[1]-1+length(d.phase.species)+ind] for ind in 1:length(d.phase.reactions)]
else
- Gs = d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
- kfs = [ind in d.efficiencyinds ? getkfkrev(d.phase.reactions[ind], d.phase, d.T, d.P, C, N, ns, Gs, d.diffusivity, V, 0.0)[1] * d.p[length(d.phase.species)+ind] * p[d.parameterindexes[1]-1+length(d.phase.species)+ind] : p[d.parameterindexes[1]-1+length(d.phase.species)+ind] for ind in 1:length(d.phase.reactions)]
+ Gs = d.p[1:length(d.phase.species)].+p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
+ kfs = [ind in d.efficiencyinds ? getkfkrev(d.phase.reactions[ind],d.phase,d.T,d.P,C,N,ns,Gs,d.diffusivity,V,0.0,0.0)[1]*d.p[length(d.phase.species)+ind]*p[d.parameterindexes[1]-1+length(d.phase.species)+ind] : p[d.parameterindexes[1]-1+length(d.phase.species)+ind] for ind in 1:length(d.phase.reactions)]
end
- krevs = getkfkrevs(d.phase, d.T, d.P, C, N, ns, Gs, d.diffusivity, V, 0.0; kfs=kfs)[2]
- return ns, cs, d.T, d.P, V, C, N, d.mu, kfs, krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
+ krevs = getkfkrevs(d.phase,d.T,d.P,C,N,ns,Gs,d.diffusivity,V,0.0,0.0;kfs=kfs)[2]
+ return ns,cs,d.T,d.P,V,C,N,d.mu,kfs,krevs,Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),0.0,Array{Float64,1}(),0.0
end
@inline function calcthermo(d::ConstantTPDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2<:Union{ReverseDiff.TrackedArray,Tracker.TrackedArray},W<:IdealGas,Y<:Integer,J<:Union{ReverseDiff.TrackedArray,Tracker.TrackedArray},Q} #Tracker/reversediff
@@ -1052,13 +1080,13 @@ end
C = N / V
if !d.alternativepformat
Gs = p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
- kfs = [ind in d.efficiencyinds ? getkfkrev(d.phase.reactions[ind], d.phase, d.T, d.P, C, N, ns, Gs, d.diffusivity, V, 0.0)[1] * p[d.parameterindexes[1]-1+length(d.phase.species)+ind] : p[d.parameterindexes[1]-1+length(d.phase.species)+ind] for ind in 1:length(d.phase.reactions)]
+ kfs = [ind in d.efficiencyinds ? getkfkrev(d.phase.reactions[ind],d.phase,d.T,d.P,C,N,ns,Gs,d.diffusivity,V,0.0,0.0)[1]*p[d.parameterindexes[1]-1+length(d.phase.species)+ind] : p[d.parameterindexes[1]-1+length(d.phase.species)+ind] for ind in 1:length(d.phase.reactions)]
else
- Gs = d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
- kfs = [ind in d.efficiencyinds ? getkfkrev(d.phase.reactions[ind], d.phase, d.T, d.P, C, N, ns, Gs, d.diffusivity, V, 0.0)[1] * d.p[length(d.phase.species)+ind] * p[d.parameterindexes[1]-1+length(d.phase.species)+ind] : p[d.parameterindexes[1]-1+length(d.phase.species)+ind] for ind in 1:length(d.phase.reactions)]
+ Gs = d.p[1:length(d.phase.species)].+p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
+ kfs = [ind in d.efficiencyinds ? getkfkrev(d.phase.reactions[ind],d.phase,d.T,d.P,C,N,ns,Gs,d.diffusivity,V,0.0,0.0)[1]*d.p[length(d.phase.species)+ind]*p[d.parameterindexes[1]-1+length(d.phase.species)+ind] : p[d.parameterindexes[1]-1+length(d.phase.species)+ind] for ind in 1:length(d.phase.reactions)]
end
- krevs = getkfkrevs(d.phase, d.T, d.P, C, N, ns, Gs, d.diffusivity, V, 0.0; kfs=kfs)[2]
- return ns, cs, d.T, d.P, V, C, N, d.mu, kfs, krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
+ krevs = getkfkrevs(d.phase,d.T,d.P,C,N,ns,Gs,d.diffusivity,V,0.0,0.0;kfs=kfs)[2]
+ return ns,cs,d.T,d.P,V,C,N,d.mu,kfs,krevs,Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),0.0,Array{Float64,1}(),0.0
end
@inline function calcthermo(d::ConstantVDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2<:SciMLBase.NullParameters,W<:IdealGas,Y<:Integer,J<:AbstractArray,Q}
@@ -1082,8 +1110,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, d.V, 0.0)
- return ns, cs, T, P, d.V, C, N, 0.0, kfs, krevs, Array{Float64,1}(), Us, Gs, diffs, Cvave, cpdivR, 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,d.V,0.0,0.0)
+ return ns,cs,T,P,d.V,C,N,0.0,kfs,krevs,Array{Float64,1}(),Us,Gs,diffs,Cvave,cpdivR,0.0
end
@inline function calcthermo(d::ConstantVDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2<:Array{Float64,1},W<:IdealGas,Y<:Integer,J<:AbstractArray,Q}
@@ -1108,8 +1136,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, d.V, 0.0)
- return @views @fastmath ns, cs, T, P, d.V, C, N, 0.0, kfs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], krevs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], Array{Float64,1}(), Us, Gs, diffs, Cvave, cpdivR, 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,d.V,0.0,0.0)
+ return @views @fastmath ns,cs,T,P,d.V,C,N,0.0,kfs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],krevs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],Array{Float64,1}(),Us,Gs,diffs,Cvave,cpdivR,0.0
end
@inline function calcthermo(d::ConstantVDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2,W<:IdealGas,Y<:Integer,J<:AbstractArray,Q}
@@ -1134,8 +1162,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, d.V, 0.0)
- return @views @fastmath ns, cs, T, P, d.V, C, N, 0.0, kfs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], krevs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], Array{Float64,1}(), Us, Gs, diffs, Cvave, cpdivR, 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,d.V,0.0,0.0)
+ return @views @fastmath ns,cs,T,P,d.V,C,N,0.0,kfs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],krevs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],Array{Float64,1}(),Us,Gs,diffs,Cvave,cpdivR,0.0
end
@inline function calcthermo(d::ConstantPDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2<:SciMLBase.NullParameters,W<:IdealGas,Y<:Integer,J<:AbstractArray,Q}
@@ -1158,8 +1186,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, d.P, C, N, ns, Gs, diffs, V, 0.0)
- return ns, cs, T, d.P, V, C, N, 0.0, kfs, krevs, Hs, Array{Float64,1}(), Gs, diffs, Cvave, cpdivR, 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,d.P,C,N,ns,Gs,diffs,V,0.0,0.0)
+ return ns,cs,T,d.P,V,C,N,0.0,kfs,krevs,Hs,Array{Float64,1}(),Gs,diffs,Cvave,cpdivR,0.0
end
@inline function calcthermo(d::ConstantPDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2<:Array{Float64,1},W<:IdealGas,Y<:Integer,J<:AbstractArray,Q}
@@ -1183,7 +1211,7 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, d.P, C, N, ns, Gs, diffs, V, 0.0)
+ kfs,krevs = getkfkrevs(d.phase,T,d.P,C,N,ns,Gs,diffs,V,0.0,0.0)
if p != SciMLBase.NullParameters()
return @views @fastmath ns, cs, T, d.P, V, C, N, 0.0, kfs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], krevs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], Hs, Array{Float64,1}(), Gs, diffs, Cvave, cpdivR, 0.0
else
@@ -1212,8 +1240,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, d.P, C, N, ns, Gs, diffs, V, 0.0)
- return @views @fastmath ns, cs, T, d.P, V, C, N, 0.0, kfs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], krevs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], Hs, Array{Float64,1}(), Gs, diffs, Cvave, cpdivR, 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,d.P,C,N,ns,Gs,diffs,V,0.0,0.0)
+ return @views @fastmath ns,cs,T,d.P,V,C,N,0.0,kfs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],krevs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],Hs,Array{Float64,1}(),Gs,diffs,Cvave,cpdivR,0.0
end
@inline function calcthermo(d::ParametrizedVDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2<:SciMLBase.NullParameters,W<:IdealGas,Y<:Integer,J<:AbstractArray,Q}
@@ -1237,8 +1265,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, V, 0.0)
- return ns, cs, T, P, V, C, N, 0.0, kfs, krevs, Array{Float64,1}(), Us, Gs, diffs, Cvave, cpdivR, 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,V,0.0,0.0)
+ return ns,cs,T,P,V,C,N,0.0,kfs,krevs,Array{Float64,1}(),Us,Gs,diffs,Cvave,cpdivR,0.0
end
@inline function calcthermo(d::ParametrizedVDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2<:Array{Float64,1},W<:IdealGas,Y<:Integer,J<:AbstractArray,Q}
@@ -1263,8 +1291,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, V, 0.0)
- return @views @fastmath ns, cs, T, P, V, C, N, 0.0, kfs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], krevs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], Array{Float64,1}(), Us, Gs, diffs, Cvave, cpdivR, 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,V,0.0,0.0)
+ return @views @fastmath ns,cs,T,P,V,C,N,0.0,kfs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],krevs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],Array{Float64,1}(),Us,Gs,diffs,Cvave,cpdivR,0.0
end
@inline function calcthermo(d::ParametrizedVDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2,W<:IdealGas,Y<:Integer,J<:AbstractArray,Q}
@@ -1289,8 +1317,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, V, 0.0)
- return @views @fastmath ns, cs, T, P, V, C, N, 0.0, kfs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], krevs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], Array{Float64,1}(), Us, Gs, diffs, Cvave, cpdivR, 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,V,0.0,0.0)
+ return @views @fastmath ns,cs,T,P,V,C,N,0.0,kfs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],krevs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],Array{Float64,1}(),Us,Gs,diffs,Cvave,cpdivR,0.0
end
@inline function calcthermo(d::ParametrizedPDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2<:SciMLBase.NullParameters,W<:IdealGas,Y<:Integer,J<:AbstractArray,Q}
@@ -1314,8 +1342,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, V, 0.0)
- return ns, cs, T, P, V, C, N, 0.0, kfs, krevs, Hs, Array{Float64,1}(), Gs, diffs, Cvave, cpdivR, 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,V,0.0,0.0)
+ return ns,cs,T,P,V,C,N,0.0,kfs,krevs,Hs,Array{Float64,1}(),Gs,diffs,Cvave,cpdivR,0.0
end
@inline function calcthermo(d::ParametrizedPDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2<:Array{Float64,1},W<:IdealGas,Y<:Integer,J<:AbstractArray,Q}
@@ -1340,8 +1368,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, V, 0.0)
- return @views @fastmath ns, cs, T, P, V, C, N, 0.0, kfs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], krevs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], Hs, Array{Float64,1}(), Gs, diffs, Cvave, cpdivR, 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,V,0.0,0.0)
+ return @views @fastmath ns,cs,T,P,V,C,N,0.0,kfs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],krevs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],Hs,Array{Float64,1}(),Gs,diffs,Cvave,cpdivR,0.0
end
@inline function calcthermo(d::ParametrizedPDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2,W<:IdealGas,Y<:Integer,J<:AbstractArray,Q}
P = d.P(t)
@@ -1365,8 +1393,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, V, 0.0)
- return @views @fastmath ns, cs, T, P, V, C, N, 0.0, kfs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], krevs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], Hs, Array{Float64,1}(), Gs, diffs, Cvave, cpdivR, 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,V,0.0,0.0)
+ return @views @fastmath ns,cs,T,P,V,C,N,0.0,kfs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],krevs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],Hs,Array{Float64,1}(),Gs,diffs,Cvave,cpdivR,0.0
end
@inline function calcthermo(d::ParametrizedTConstantVDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2<:SciMLBase.NullParameters,W<:IdealDiluteSolution,Y<:Integer,J<:AbstractArray,Q}
@@ -1386,8 +1414,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, V, d.phi)
- return ns, cs, T, P, V, C, N, mu, kfs, krevs, Array{Float64,1}(), Array{Float64,1}(), Gs, diffs, 0.0, Array{Float64,1}(), 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,V,d.phi,d.d)
+ return ns,cs,T,P,V,C,N,mu,kfs,krevs,Array{Float64,1}(),Array{Float64,1}(),Gs,diffs,0.0,Array{Float64,1}(),0.0
end
@inline function calcthermo(d::ParametrizedTConstantVDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2<:Array{Float64,1},W<:IdealDiluteSolution,Y<:Integer,J<:AbstractArray,Q}
@@ -1408,8 +1436,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, V, d.phi)
- return @views @fastmath ns, cs, T, P, V, C, N, mu, kfs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], krevs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], Array{Float64,1}(), Array{Float64,1}(), Gs, diffs, 0.0, Array{Float64,1}(), d.phi
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,V,d.phi,d.d)
+ return @views @fastmath ns,cs,T,P,V,C,N,mu,kfs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],krevs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],Array{Float64,1}(),Array{Float64,1}(),Gs,diffs,0.0,Array{Float64,1}(),d.phi
end
@inline function calcthermo(d::ParametrizedTConstantVDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2,W<:IdealDiluteSolution,Y<:Integer,J<:AbstractArray,Q}
@@ -1430,8 +1458,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, V, d.phi)
- return @views @fastmath ns, cs, T, P, V, C, N, mu, kfs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], krevs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], Array{Float64,1}(), Array{Float64,1}(), Gs, diffs, 0.0, Array{Float64,1}(), d.phi
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,V,d.phi,d.d)
+ return @views @fastmath ns,cs,T,P,V,C,N,mu,kfs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],krevs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],Array{Float64,1}(),Array{Float64,1}(),Gs,diffs,0.0,Array{Float64,1}(),d.phi
end
@inline function calcthermo(d::ParametrizedTPDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2<:SciMLBase.NullParameters,W<:IdealGas,Y<:Integer,J<:AbstractArray,Q}
@@ -1455,8 +1483,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, V, 0.0)
- return ns, cs, T, P, V, C, N, 0.0, kfs, krevs, Array{Float64,1}(), Array{Float64,1}(), Gs, diffs, 0.0, Array{Float64,1}(), 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,V,0.0,0.0)
+ return ns,cs,T,P,V,C,N,0.0,kfs,krevs,Array{Float64,1}(),Array{Float64,1}(),Gs,diffs,0.0,Array{Float64,1}(),0.0
end
@inline function calcthermo(d::ParametrizedTPDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2<:Array{Float64,1},W<:IdealGas,Y<:Integer,J<:AbstractArray,Q}
@@ -1481,8 +1509,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, V, 0.0)
- return @views @fastmath ns, cs, T, P, V, C, N, 0.0, kfs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], krevs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], Array{Float64,1}(), Array{Float64,1}(), Gs, diffs, 0.0, Array{Float64,1}(), 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,V,0.0,0.0)
+ return @views @fastmath ns,cs,T,P,V,C,N,0.0,kfs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],krevs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],Array{Float64,1}(),Array{Float64,1}(),Gs,diffs,0.0,Array{Float64,1}(),0.0
end
@inline function calcthermo(d::ParametrizedTPDomain{W,Y}, y::J, t::Q, p::W2=SciMLBase.NullParameters()) where {W2,W<:IdealGas,Y<:Integer,J<:AbstractArray,Q}
@@ -1507,8 +1535,8 @@ end
else
diffs = Array{Float64,1}()
end
- kfs, krevs = getkfkrevs(d.phase, T, P, C, N, ns, Gs, diffs, V, 0.0)
- return @views @fastmath ns, cs, T, P, V, C, N, 0.0, kfs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], krevs .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)], Array{Float64,1}(), Array{Float64,1}(), Gs, diffs, 0.0, Array{Float64,1}(), 0.0
+ kfs,krevs = getkfkrevs(d.phase,T,P,C,N,ns,Gs,diffs,V,0.0,0.0)
+ return @views @fastmath ns,cs,T,P,V,C,N,0.0,kfs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],krevs.*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(kfs)],Array{Float64,1}(),Array{Float64,1}(),Gs,diffs,0.0,Array{Float64,1}(),0.0
end
@inline function calcthermo(d::ConstantTVDomain{W,Y}, y::J, t::Q, p::Q2=SciMLBase.NullParameters()) where {Q2<:SciMLBase.NullParameters,W<:IdealDiluteSolution,Y<:Integer,J<:AbstractArray,Q}
@@ -1533,13 +1561,13 @@ end
return ns, cs, d.T, P, d.V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), d.phi
elseif nothermochg
d.kfsnondiff = p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
- d.kfs, d.krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, d.Gs, d.diffusivity, d.V, d.phi; kfs=d.kfsnondiff)
- return ns, cs, d.T, P, d.V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), d.phi
+ d.kfs,d.krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,d.Gs,d.diffusivity,d.V,d.phi,d.d;kfs=d.kfsnondiff)
+ return ns,cs,d.T,P,d.V,C,N,d.mu,d.kfs,d.krevs,Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),0.0,Array{Float64,1}(),d.phi
else
d.kfsnondiff = p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
d.Gs = p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
- d.kfs, d.krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, d.Gs, d.diffusivity, d.V, d.phi; kfs=d.kfsnondiff)
- return ns, cs, d.T, P, d.V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), d.phi
+ d.kfs,d.krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,d.Gs,d.diffusivity,d.V,d.phi,d.d;kfs=d.kfsnondiff)
+ return ns,cs,d.T,P,d.V,C,N,d.mu,d.kfs,d.krevs,Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),0.0,Array{Float64,1}(),d.phi
end
else
@views nothermochg = d.Gs == d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
@@ -1547,14 +1575,14 @@ end
if nothermochg && nokfchg
return ns, cs, d.T, P, d.V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), d.phi
elseif nothermochg
- d.kfsnondiff .= d.p[length(d.phase.species)+1:length(d.phase.species)+length(d.phase.reactions)] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
- d.kfs, d.krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, d.Gs, d.diffusivity, d.V, d.phi; kfs=d.kfsnondiff)
- return ns, cs, d.T, P, d.V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), d.phi
+ d.kfsnondiff .= d.p[length(d.phase.species)+1:length(d.phase.species)+length(d.phase.reactions)].*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
+ d.kfs,d.krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,d.Gs,d.diffusivity,d.V,d.phi,d.d;kfs=d.kfsnondiff)
+ return ns,cs,d.T,P,d.V,C,N,d.mu,d.kfs,d.krevs,Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),0.0,Array{Float64,1}(),d.phi
else
- d.kfsnondiff .= d.p[length(d.phase.species)+1:length(d.phase.species)+length(d.phase.reactions)] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
- d.Gs .= d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
- d.kfs, d.krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, d.Gs, d.diffusivity, d.V, d.phi; kfs=d.kfsnondiff)
- return ns, cs, d.T, P, d.V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), d.phi
+ d.kfsnondiff .= d.p[length(d.phase.species)+1:length(d.phase.species)+length(d.phase.reactions)].*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
+ d.Gs .= d.p[1:length(d.phase.species)].+p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
+ d.kfs,d.krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,d.Gs,d.diffusivity,d.V,d.phi,d.d;kfs=d.kfsnondiff)
+ return ns,cs,d.T,P,d.V,C,N,d.mu,d.kfs,d.krevs,Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),0.0,Array{Float64,1}(),d.phi
end
end
@@ -1573,8 +1601,8 @@ end
Gs = d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
kfsnondiff = convert(typeof(y), d.p[length(d.phase.species)+1:end] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)])
end
- kfs, krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, Gs, d.diffusivity, d.V, d.phi; kfs=kfsnondiff)
- return ns, cs, d.T, P, d.V, C, N, d.mu, kfs, krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), d.phi
+ kfs,krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,Gs,d.diffusivity,d.V,d.phi,d.d;kfs=kfsnondiff)
+ return ns,cs,d.T,P,d.V,C,N,d.mu,kfs,krevs,Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),0.0,Array{Float64,1}(),d.phi
end
@inline function calcthermo(d::ConstantTVDomain{W,Y}, y::J, t::Q, p::Q2=SciMLBase.NullParameters()) where {Q2,W<:IdealDiluteSolution,Y<:Integer,J<:AbstractArray,Q} #autodiff p
@@ -1590,8 +1618,8 @@ end
Gs = d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
kfsnondiff = d.p[length(d.phase.species)+1:end] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
end
- kfs, krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, Gs, d.diffusivity, d.V, d.phi; kfs=kfsnondiff)
- return ns, cs, d.T, P, d.V, C, N, d.mu, kfs, krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), d.phi
+ kfs,krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,Gs,d.diffusivity,d.V,d.phi,d.d;kfs=kfsnondiff)
+ return ns,cs,d.T,P,d.V,C,N,d.mu,kfs,krevs,Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),0.0,Array{Float64,1}(),d.phi
end
@inline function calcthermo(d::ConstantTAPhiDomain{W,Y}, y::J, t::Q, p::Q2=SciMLBase.NullParameters()) where {Q2<:SciMLBase.NullParameters,W<:IdealSurface,Y<:Integer,J<:AbstractArray,Q}
@@ -1616,18 +1644,18 @@ end
else
d.kfs = p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
d.Gs = p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
- d.krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, d.Gs, d.diffusivity, d.V, d.phi; kfs=d.kfs)[2]
- return ns, cs, d.T, P, d.A, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), d.Gs, Array{Float64,1}(), 0.0, Array{Float64,1}(), d.phi
+ d.krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,d.Gs,d.diffusivity,d.V,d.phi,d.d;kfs=d.kfs)[2]
+ return ns,cs,d.T,P,d.A,C,N,d.mu,d.kfs,d.krevs,Array{Float64,1}(),Array{Float64,1}(),d.Gs,Array{Float64,1}(),0.0,Array{Float64,1}(),d.phi
end
else
@views nothermochg = d.Gs == d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
if nothermochg
return ns, cs, d.T, P, d.A, C, N, d.mu, d.p[length(d.phase.species)+1:end] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)], d.krevs, Array{Float64,1}(), Array{Float64,1}(), d.Gs, 0.0, Array{Float64,1}(), d.phi
else
- d.kfs = d.p[length(d.phase.species)+1:end] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
- d.Gs = d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
- d.krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, d.Gs, d.diffusivity, d.V, d.phi; kfs=d.kfs)[2]
- return ns, cs, d.T, P, d.A, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), d.Gs, Array{Float64,1}(), 0.0, Array{Float64,1}(), d.phi
+ d.kfs = d.p[length(d.phase.species)+1:end].*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
+ d.Gs = d.p[1:length(d.phase.species)].+p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
+ d.krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,d.Gs,d.diffusivity,d.V,d.phi,d.d;kfs=d.kfs)[2]
+ return ns,cs,d.T,P,d.A,C,N,d.mu,d.kfs,d.krevs,Array{Float64,1}(),Array{Float64,1}(),d.Gs,Array{Float64,1}(),0.0,Array{Float64,1}(),d.phi
end
end
end
@@ -1645,8 +1673,8 @@ end
Gs = d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
kfs = convert(typeof(y), d.p[length(d.phase.species)+1:end] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)])
end
- krevs = convert(typeof(y), getkfkrevs(d.phase, d.T, P, C, N, ns, Gs, d.diffusivity, d.A, d.phi; kfs=kfs)[2])
- return ns, cs, d.T, P, d.A, C, N, d.mu, kfs, krevs, Array{Float64,1}(), Array{Float64,1}(), Gs, Array{Float64,1}(), 0.0, Array{Float64,1}(), d.phi
+ krevs = convert(typeof(y),getkfkrevs(d.phase,d.T,P,C,N,ns,Gs,d.diffusivity,d.A,d.phi,d.d;kfs=kfs)[2])
+ return ns,cs,d.T,P,d.A,C,N,d.mu,kfs,krevs,Array{Float64,1}(),Array{Float64,1}(),Gs,Array{Float64,1}(),0.0,Array{Float64,1}(),d.phi
end
@inline function calcthermo(d::ConstantTAPhiDomain{W,Y}, y::J, t::Q, p::Q2=SciMLBase.NullParameters()) where {Q2,W<:IdealSurface,Y<:Integer,J<:AbstractArray,Q} #autodiff p
@@ -1662,8 +1690,8 @@ end
Gs = d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
kfs = d.p[length(d.phase.species)+1:end] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
end
- krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, Gs, d.diffusivity, d.A, d.phi; kfs=kfs)[2]
- return ns, cs, d.T, P, d.A, C, N, d.mu, kfs, krevs, Array{Float64,1}(), Array{Float64,1}(), Gs, Array{Float64,1}(), 0.0, Array{Float64,1}(), d.phi
+ krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,Gs,d.diffusivity,d.A,d.phi,d.d;kfs=kfs)[2]
+ return ns,cs,d.T,P,d.A,C,N,d.mu,kfs,krevs,Array{Float64,1}(),Array{Float64,1}(),Gs,Array{Float64,1}(),0.0,Array{Float64,1}(),d.phi
end
function calcthermo(d::FragmentBasedConstantTrhoDomain{W,Y}, y::J, t::Q, p::Q2=SciMLBase.NullParameters()) where {Q2<:SciMLBase.NullParameters,W<:FragmentBasedIdealFilm,Y<:Integer,J<:AbstractArray,Q}
@@ -1692,13 +1720,13 @@ function calcthermo(d::FragmentBasedConstantTrhoDomain{W,Y}, y::J, t::Q, p::Q2=S
return ns, cs, d.T, P, V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
elseif nothermochg
d.kfsnondiff = p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
- d.kfs, d.krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, d.Gs, d.diffusivity, V, 0.0; kfs=d.kfsnondiff)
- return ns, cs, d.T, P, V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
+ d.kfs,d.krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,d.Gs,d.diffusivity,V,0.0,0.0;kfs=d.kfsnondiff)
+ return ns,cs,d.T,P,V,C,N,d.mu,d.kfs,d.krevs,Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),0.0,Array{Float64,1}(),0.0
else
d.kfsnondiff = p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
d.Gs = p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
- d.kfs, d.krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, d.Gs, d.diffusivity, V, 0.0; kfs=d.kfsnondiff)
- return ns, cs, d.T, P, V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
+ d.kfs,d.krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,d.Gs,d.diffusivity,V,0.0,0.0;kfs=d.kfsnondiff)
+ return ns,cs,d.T,P,V,C,N,d.mu,d.kfs,d.krevs,Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),0.0,Array{Float64,1}(),0.0
end
else
@views nothermochg = d.Gs == d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
@@ -1706,14 +1734,14 @@ function calcthermo(d::FragmentBasedConstantTrhoDomain{W,Y}, y::J, t::Q, p::Q2=S
if nothermochg && nokfchg
return ns, cs, d.T, P, V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
elseif nothermochg
- d.kfsnondiff .= d.p[length(d.phase.species)+1:length(d.phase.species)+length(d.phase.reactions)] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
- d.kfs, d.krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, d.Gs, d.diffusivity, V, 0.0; kfs=d.kfsnondiff)
- return ns, cs, d.T, P, V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
+ d.kfsnondiff .= d.p[length(d.phase.species)+1:length(d.phase.species)+length(d.phase.reactions)].*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
+ d.kfs,d.krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,d.Gs,d.diffusivity,V,0.0,0.0;kfs=d.kfsnondiff)
+ return ns,cs,d.T,P,V,C,N,d.mu,d.kfs,d.krevs,Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),0.0,Array{Float64,1}(),0.0
else
- d.kfsnondiff .= d.p[length(d.phase.species)+1:length(d.phase.species)+length(d.phase.reactions)] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
- d.Gs .= d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
- d.kfs, d.krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, d.Gs, d.diffusivity, V, 0.0; kfs=d.kfsnondiff)
- return ns, cs, d.T, P, V, C, N, d.mu, d.kfs, d.krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
+ d.kfsnondiff .= d.p[length(d.phase.species)+1:length(d.phase.species)+length(d.phase.reactions)].*p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
+ d.Gs .= d.p[1:length(d.phase.species)].+p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
+ d.kfs,d.krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,d.Gs,d.diffusivity,V,0.0,0.0;kfs=d.kfsnondiff)
+ return ns,cs,d.T,P,V,C,N,d.mu,d.kfs,d.krevs,Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),0.0,Array{Float64,1}(),0.0
end
end
@@ -1734,8 +1762,8 @@ function calcthermo(d::FragmentBasedConstantTrhoDomain{W,Y}, y::Array{W2,1}, t::
Gs = d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
kfsnondiff = convert(typeof(y), d.p[length(d.phase.species)+1:end] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)])
end
- kfs, krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, Gs, d.diffusivity, V, 0.0; kfs=kfsnondiff)
- return ns, cs, d.T, P, V, C, N, d.mu, kfs, krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), 0.0
+ kfs,krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,Gs,d.diffusivity,V,0.0,0.0;kfs=kfsnondiff)
+ return ns,cs,d.T,P,V,C,N,d.mu,kfs,krevs,Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),0.0,Array{Float64,1}(),0.0
end
function calcthermo(d::FragmentBasedConstantTrhoDomain{W,Y}, y::J, t::Q, p::Q2=SciMLBase.NullParameters()) where {Q2,W<:FragmentBasedIdealFilm,Y<:Integer,J<:AbstractArray,Q} #autodiff p
@@ -1830,10 +1858,9 @@ end
Gs = d.p[1:length(d.phase.species)] .+ p[d.parameterindexes[1]-1+1:d.parameterindexes[1]-1+length(d.phase.species)]
kfsnondiff = d.p[length(d.phase.species)+1:end] .* p[d.parameterindexes[1]-1+length(d.phase.species)+1:d.parameterindexes[1]-1+length(d.phase.species)+length(d.phase.reactions)]
end
- kfs, krevs = getkfkrevs(d.phase, d.T, P, C, N, ns, Gs, d.diffusivity, V, d.phi; kfs=kfsnondiff)
- return ns, cs, d.T, P, V, C, N, d.mu, kfs, krevs, Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), Array{Float64,1}(), 0.0, Array{Float64,1}(), d.phi
+ kfs,krevs = getkfkrevs(d.phase,d.T,P,C,N,ns,Gs,d.diffusivity,V,0.0,0.0;kfs=kfsnondiff)
+ return ns,cs,d.T,P,V,C,N,d.mu,kfs,krevs,Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),Array{Float64,1}(),0.0,Array{Float64,1}(),0.0
end
-
export calcthermo
@inline function calcdomainderivatives!(d::Q, dydt::Z7, interfaces::Z12; t::Z10, T::Z4, P::Z9, Us::Array{Z,1}, Hs::Array{Z11,1}, V::Z2, C::Z3, ns::Z5, N::Z6, Cvave::Z8) where {Q<:AbstractDomain,Z12,Z11,Z10,Z9,Z8<:Real,Z7,W<:IdealGas,Y<:Integer,Z6,Z,Z2,Z3,Z4,Z5}
@@ -1852,6 +1879,8 @@ export calcthermo
cond = kLAs .* inter.molefractions .* inter.P ./ kHs * V
dydt[d.indexes[1]:d.indexes[2]] .-= (evap .- cond)
+ elseif isa(inter, ConstantReservoirDiffusion) && d == inter.domain
+ dydt[d.indexes[1]:d.indexes[2]] .+= inter.A .* d.diffusivity .* (inter.c .- ns./V) / inter.layer_thickness
elseif isa(inter, VolumetricFlowRateInlet) && d == inter.domain
dydt[d.indexes[1]:d.indexes[2]] .+= inter.Vin(t) * inter.cs
elseif isa(inter, VolumetricFlowRateOutlet) && d == inter.domain
@@ -3084,6 +3113,12 @@ end
@simd for i in domain.indexes[1]:domain.indexes[2]
@inbounds @fastmath jac[i, i] -= inter.Vout(t) / V
end
+ elseif isa(inter, ConstantReservoirDiffusion) && domain == inter.domain
+ # dn/dt .+= inter.A .* domain.diffusivity .* (inter.c .- ns./V) / inter.layer_thickness
+ # d/dni(dni/dt) .-= (inter.A .* d.diffusivity / (V * inter.layer_thickness)
+ @simd for i in domain.indexes[1]:domain.indexes[2]
+ @inbounds @fastmath jac[i, i] -= inter.A * domain.diffusivity / (V * inter.layer_thickness)
+ end
end
end
diff --git a/src/EdgeAnalysis.jl b/src/EdgeAnalysis.jl
index 9256679ef..3e66196ea 100644
--- a/src/EdgeAnalysis.jl
+++ b/src/EdgeAnalysis.jl
@@ -373,6 +373,7 @@ function processfluxes(sim::SystemSimulation,
end
for d in sim.interfaces
if hasproperty(d,:rxnarray)
+ interspecieslist = vcat(d.domain1.phase.species, d.domain2.phase.species)
@inbounds for i = 1:size(d.rxnarray)[2]
if @inbounds any(d.rxnarray[:,i].>length(corespeciesconcentrations))
continue
@@ -383,8 +384,8 @@ function processfluxes(sim::SystemSimulation,
@inbounds corespeciesconsumptionrates[d.rxnarray[j,i]] += frts[i+index]
@inbounds corespeciesproductionrates[d.rxnarray[j,i]] += rrts[i+index]
corespeciesnetconsumptionrates[d.rxnarray[j,i]] += net_forward_rate
- if d.phase.species[d.rxnarray[j,i]].radicalelectrons == 1
- coreradicalnetterminationrates[d.rxnarray[j,i]] += net_forward_rate * abs(min(d.phase.reactions[i].radicalchange, 0.0))
+ if interspecieslist[d.rxnarray[j,i]].radicalelectrons == 1
+ coreradicalnetterminationrates[d.rxnarray[j,i]] += net_forward_rate * abs(min(d.reactions[i].radicalchange, 0.0))
end
else
break
@@ -396,8 +397,8 @@ function processfluxes(sim::SystemSimulation,
@inbounds corespeciesproductionrates[d.rxnarray[j,i]] += frts[i+index]
@inbounds corespeciesconsumptionrates[d.rxnarray[j,i]] += rrts[i+index]
corespeciesnetconsumptionrates[d.rxnarray[j,i]] += net_reverse_rate
- if d.phase.species[d.rxnarray[j,i]].radicalelectrons == 1
- coreradicalnetterminationrates[d.rxnarray[j,i]] += net_reverse_rate * abs(min(-d.phase.reactions[i].radicalchange, 0.0))
+ if interspecieslist[d.rxnarray[j,i]].radicalelectrons == 1
+ coreradicalnetterminationrates[d.rxnarray[j,i]] += net_reverse_rate * abs(min(-d.reactions[i].radicalchange, 0.0))
end
else
break
@@ -1036,8 +1037,10 @@ function selectobjects(react,edgereact,coreedgedomains,coreedgeinters,domains,in
dydt,rts,frts,rrts,cs,corespeciesrates,charrate,edgespeciesrates,edgereactionrates,edgerxnradrateratios,
corespeciesrateratios,edgespeciesrateratios,corereactionrates,corespeciesconcentrations,
corespeciesproductionrates,corespeciesconsumptionrates = processfluxes(sim,corespcsinds,corerxninds,edgespcsinds,edgerxninds)
- @inbounds ind = edgespcsinds[argmax(edgespeciesrates)]
- @inbounds invalidobjects = [sim.species[ind]]
+ if !isempty(edgespeciesrates)
+ @inbounds ind = edgespcsinds[argmax(edgespeciesrates)]
+ @inbounds invalidobjects = [sim.species[ind]]
+ end
return (terminated,true,invalidobjects,unimolecularthreshold,
bimolecularthreshold,trimolecularthreshold,maxedgespeciesrateratios,t,conversion)
end
diff --git a/src/Interface.jl b/src/Interface.jl
index 466022abc..99ab65d26 100644
--- a/src/Interface.jl
+++ b/src/Interface.jl
@@ -31,29 +31,31 @@ struct ReactiveInternalInterface{T,B,C,C2,N,Q<:AbstractReaction,X} <: AbstractRe
parameterindexes::Array{Int64,1}
domaininds::Array{Int64,1}
p::Array{Float64,1}
- reversibililty::Array{Bool,1}
+ reversibility::Array{Bool,1}
forwardability::Array{Bool,1}
end
-function ReactiveInternalInterface(domain1, domain2, reactions, A)
- vectuple, vecinds, otherrxns, otherrxninds, posinds = getveckinetics(reactions)
- rxns = vcat(reactions[vecinds], reactions[otherrxninds])
- rxns = [ElementaryReaction(index=i, reactants=rxn.reactants, reactantinds=rxn.reactantinds, products=rxn.products,
- productinds=rxn.productinds, kinetics=rxn.kinetics, radicalchange=rxn.radicalchange, reversible=rxn.reversible, forwardable=rxn.forwardable, pairs=rxn.pairs) for (i, rxn) in enumerate(rxns)]
- rxnarray = getinterfacereactioninds(domain1, domain2, rxns)
- M, Nrp1, Nrp2 = getstoichmatrix(domain1, domain2, reactions)
- reversibility = Array{Bool,1}(getfield.(rxns, :reversible))
- forwardability = Array{Bool,1}(getfield.(rxns, :forwardable))
- return ReactiveInternalInterface(domain1, domain2,
- rxns, vectuple, posinds, rxnarray, M, Nrp1, Nrp2, A, [1, length(reactions)],
- [0, 1], ones(length(rxns)), reversibility, forwardability), ones(length(rxns))
+function ReactiveInternalInterface(domain1,domain2,reactions,A)
+ vectuple,vecinds,otherrxns,otherrxninds,posinds = getveckinetics(reactions)
+ rxns = vcat(reactions[vecinds],reactions[otherrxninds])
+ rxns = [ElementaryReaction(index=i,reactants=rxn.reactants,reactantinds=rxn.reactantinds,products=rxn.products,
+ productinds=rxn.productinds,kinetics=rxn.kinetics,electronchange=rxn.electronchange,radicalchange=rxn.radicalchange,reversible=rxn.reversible,forwardable=rxn.forwardable,pairs=rxn.pairs) for (i,rxn) in enumerate(rxns)]
+ rxnarray = getinterfacereactioninds(domain1,domain2,rxns)
+ M,Nrp1,Nrp2 = getstoichmatrix(domain1,domain2,reactions)
+ reversibility = Array{Bool,1}(getfield.(rxns,:reversible))
+ forwardability = Array{Bool,1}(getfield.(rxns,:forwardable))
+ return ReactiveInternalInterface(domain1,domain2,
+ rxns,vectuple,posinds,rxnarray,M,Nrp1,Nrp2,A,[1,length(reactions)],
+ [0,1],ones(length(rxns)),reversibility,forwardability),ones(length(rxns))
end
export ReactiveInternalInterface
-function getkfskrevs(ri::ReactiveInternalInterface, T1, T2, phi1, phi2, Gs1, Gs2, cstot::Array{Q,1}) where {Q}
- kfs = getkfs(ri, T1, 0.0, 0.0, Array{Q,1}(), ri.A, phi1)
- Kc = getKc.(ri.reactions, ri.domain1.phase, ri.domain2.phase, Ref(Gs1), Ref(Gs2), T1, phi1)
- krevs = kfs ./ Kc
- return kfs, krevs
+function getkfskrevs(ri::ReactiveInternalInterface,T1,T2,phi1,phi2,Gs1,Gs2,cstot::Array{Q,1}) where {Q}
+ Gpart = ArrayPartition(Gs1,Gs2)
+ dGrxns = -ri.stoichmatrix*Gpart
+ kfs = getkfs(ri,T1,0.0,0.0,Array{Q,1}(),ri.A,phi1,dGrxns,0.0)
+ Kc = getKcs(ri.domain1.phase,ri.domain2.phase,T1,ri.Nrp1,ri.Nrp2,dGrxns)
+ krevs = kfs./Kc
+ return kfs,krevs
end
function evaluate(ri::ReactiveInternalInterface, dydt, domains, T1, T2, phi1, phi2, Gs1, Gs2, cstot, p::W) where {W<:SciMLBase.NullParameters}
@@ -86,18 +88,28 @@ struct ReactiveInternalInterfaceConstantTPhi{J,N,B,B2,B3,C,C2,Q<:AbstractReactio
reversibility::Array{Bool,1}
forwardability::Array{Bool,1}
end
-function ReactiveInternalInterfaceConstantTPhi(domain1, domain2, reactions, T, A, phi=0.0)
- @assert domain1.T == domain2.T
- reactions = upgradekinetics(reactions, domain1, domain2)
- rxnarray = getinterfacereactioninds(domain1, domain2, reactions)
- kfs = getkf.(reactions, nothing, T, 0.0, 0.0, Ref([]), A, phi)
- Kc = getKc.(reactions, domain1.phase, domain2.phase, Ref(domain1.Gs), Ref(domain2.Gs), T, phi)
- krevs = kfs ./ Kc
- M, Nrp1, Nrp2 = getstoichmatrix(domain1, domain2, reactions)
- reversibility = Array{Bool,1}(getfield.(reactions, :reversible))
- forwardability = Array{Bool,1}(getfield.(reactions, :forwardable))
- if isa(reactions, Vector{Any})
- reactions = convert(Vector{ElementaryReaction}, reactions)
+function ReactiveInternalInterfaceConstantTPhi(domain1,domain2,reactions,T,A,phi=0.0)
+ @assert domain1.T == domain2.T
+ reactions = upgradekinetics(reactions,domain1,domain2)
+ rxnarray = getinterfacereactioninds(domain1,domain2,reactions)
+ M,Nrp1,Nrp2 = getstoichmatrix(domain1,domain2,reactions)
+ Gpart = ArrayPartition(domain1.Gs,domain2.Gs)
+ dGrxns = -M*Gpart
+ electronchanges = [hasproperty(reaction, :electronchange) ? reaction.electronchange : 0.0 for reaction in reactions]
+ referencepotentials = [hasproperty(reaction.kinetics, :V0) ? reaction.kinetics.V0 : 0.0 for reaction in reactions]
+ if isa(domain1.phase, IdealSurface)
+ phi = domain1.phi !== nothing ? domain1.phi : phi
+ elseif isa(domain2.phase, IdealSurface)
+ phi = domain2.phi !== nothing ? domain2.phi : phi
+ end
+ dGrxns .+= electronchanges.*(phi.-referencepotentials).*F
+ kfs = getkf.(reactions,nothing,T,0.0,0.0,Ref([]),A,phi,dGrxns,0.0)
+ Kc = getKcs(domain1.phase,domain2.phase,T,Nrp1,Nrp2,dGrxns)
+ krevs = kfs./Kc
+ reversibility = Array{Bool,1}(getfield.(reactions,:reversible))
+ forwardability = Array{Bool,1}(getfield.(reactions,:forwardable))
+ if isa(reactions,Vector{Any})
+ reactions = convert(Vector{ElementaryReaction},reactions)
end
if isa(kfs, Vector{Any})
kfs = convert(Vector{Float64}, kfs)
@@ -209,7 +221,7 @@ function upgradekinetics(rxns, domain1, domain2)
@assert length(spc) == 1
kin = stickingcoefficient2arrhenius(rxn.kinetics, surfdomain.phase.sitedensity, length(rxn.reactants) - 1, spc[1].molecularweight)
newrxns[i] = ElementaryReaction(index=rxn.index, reactants=rxn.reactants, reactantinds=rxn.reactantinds, products=rxn.products,
- productinds=rxn.productinds, kinetics=kin, radicalchange=rxn.radicalchange, reversible=rxn.reversible, forwardable=rxn.forwardable, pairs=rxn.pairs)
+ productinds=rxn.productinds, kinetics=kin, electronchange=rxn.electronchange, radicalchange=rxn.radicalchange, reversible=rxn.reversible, forwardable=rxn.forwardable, pairs=rxn.pairs)
else
newrxns[i] = rxn
end
@@ -271,6 +283,20 @@ struct Outlet{V,FF<:Function} <: AbstractBoundaryInterface
end
export Outlet
+struct ConstantReservoirDiffusion{S,V<:AbstractArray,U<:Real}
+ domain::S
+ c::V
+ A::U
+ layer_thickness::U
+end
+
+function ConstantReservoirDiffusion(domain::V, conddict::Dict{X1,X}, A::B, layer_thickness::B) where {V,X1,X,B<:Real}
+ cs = makespcsvector(domain.phase, conddict)
+ return ConstantReservoirDiffusion(domain,cs,A,layer_thickness)
+end
+
+export ConstantReservoirDiffusion
+
"""
kLAkHCondensationEvaporationWithReservoir adds evaporation and condensation to
(1) a liquid phase domain with a constant composition vapor resevoir, where number of moles, P, and T need to be specified, or
@@ -440,7 +466,7 @@ struct FragmentBasedReactiveFilmGrowthInterfaceConstantT{D1,D2,Q<:AbstractReacti
parameterindexes::Array{Int64,1}
domaininds::Array{Int64,1}
p::Array{Float64,1}
- reversibililty::Array{Bool,1}
+ reversibility::Array{Bool,1}
forwardability::Array{Bool,1}
Mws::Array{Float64,1}
end
@@ -452,9 +478,12 @@ function FragmentBasedReactiveFilmGrowthInterfaceConstantT(domainfilm, domain2,
rxnarray, fragmentbasedrxnarray = getfragmentbasedinterfacereactioninds(domainfilm, domain2, reactions)
- kfs = getkf.(reactions, nothing, T, 0.0, 0.0, Ref([]), 0.0, 0.0)
- Kc = getKc.(reactions, domainfilm.phase, domain2.phase, Ref(domainfilm.Gs), Ref(domain2.Gs), T, 0.0)
- krevs = kfs ./ Kc
+ M,Nrp1,Nrp2 = getstoichmatrix(domainfilm,domain2,reactions)
+ Gpart = ArrayPartition(domainfilm.Gs,domain2.Gs)
+ dGrxns = -M*Gpart
+ kfs = getkf.(reactions,nothing,T,0.0,0.0,Ref([]),0.0,0.0,dGrxns,0.0)
+ Kc = getKcs(domainfilm.phase,domain2.phase,T,Nrp1,Nrp2,dGrxns)
+ krevs = kfs./Kc
M, Nrp1, Nrp2 = getstoichmatrix(domainfilm, domain2, reactions)
reversibility = Array{Bool,1}(getfield.(reactions, :reversible))
diff --git a/src/Parse.jl b/src/Parse.jl
index 3698081f3..5174a9023 100644
--- a/src/Parse.jl
+++ b/src/Parse.jl
@@ -1,6 +1,6 @@
using Unitful
using YAML
-using PyCall
+using PythonCall
using StaticArrays
module Calc
@@ -131,7 +131,7 @@ function getatomdictfromrdkit(mol)
atmD = Dict{String,Int64}()
molecularweight = 0.0
for atm in mol.GetAtoms()
- v = elementdict[atm.GetAtomicNum()]
+ v = elementdict[PythonCall.pyconvert(Int64, atm.GetAtomicNum())]
if v in keys(atmD)
atmD[v] += 1
else
@@ -140,9 +140,9 @@ function getatomdictfromrdkit(mol)
end
nbonds = length(mol.GetBonds())
try
- molecularweight = Desc.MolWt(mol)/1000.0
- catch
- @warn("unable to compute molecular weight")
+ molecularweight = PythonCall.pyconvert(Float64, Desc.MolWt(mol)) / 1000.0
+ catch e
+ @warn("unable to compute molecular weight: $e")
end
return atmD,nbonds,molecularweight
end
@@ -151,7 +151,7 @@ export getatomdictfromrdkit
function getatomdictfromrmg(mol)
atmD = Dict{String,Int64}()
for atm in mol.atoms
- v = elementdict[atm.element.number]
+ v = elementdict[PythonCall.pyconvert(Int64, atm.element.number)]
if v in keys(atmD)
atmD[v] += 1
else
@@ -159,7 +159,7 @@ function getatomdictfromrmg(mol)
end
end
nbonds = length(mol.get_all_edges())
- molecularweight = mol.get_molecular_weight()
+ molecularweight = PythonCall.pyconvert(Float64, mol.get_molecular_weight())
return atmD,nbonds,molecularweight
end
function getatomdictsmiles(smiles)
@@ -168,7 +168,12 @@ function getatomdictsmiles(smiles)
mol.assign_representative_molecule()
getatomdictfromrmg(mol.mol_repr)
else
- getatomdictfromrdkit(Chem.AddHs(Chem.MolFromSmiles(smiles)))
+ try
+ return getatomdictfromrdkit(Chem.AddHs(Chem.MolFromSmiles(smiles)))
+ catch e
+ println("RDKit parsing failed, using RMG instead", e)
+ return getatomdictfromrmg(molecule.Molecule().from_smiles(smiles))
+ end
end
end
diff --git a/src/Phase.jl b/src/Phase.jl
index 784ed5c80..f4c955bcd 100644
--- a/src/Phase.jl
+++ b/src/Phase.jl
@@ -41,7 +41,7 @@ function IdealGas(species,reactions; name="",diffusionlimited=false)
vectuple,vecinds,otherrxns,otherrxninds,posinds = getveckinetics(reactions)
rxns = vcat(reactions[vecinds],reactions[otherrxninds])
rxns = [ElementaryReaction(index=i,reactants=rxn.reactants,reactantinds=rxn.reactantinds,
- products=rxn.products,productinds=rxn.productinds,kinetics=rxn.kinetics,
+ products=rxn.products,productinds=rxn.productinds,kinetics=rxn.kinetics,electronchange=rxn.electronchange,
radicalchange=rxn.radicalchange,reversible=rxn.reversible,forwardable=rxn.forwardable,pairs=rxn.pairs,comment=rxn.comment) for (i,rxn) in enumerate(rxns)]
therm = getvecthermo(species)
rxnarray = getreactionindices(species,rxns)
@@ -80,7 +80,7 @@ function IdealDiluteSolution(species,reactions,solvent; name="",diffusionlimited
vectuple,vecinds,otherrxns,otherrxninds,posinds = getveckinetics(reactions)
rxns = vcat(reactions[vecinds],reactions[otherrxninds])
rxns = [ElementaryReaction(index=i,reactants=rxn.reactants,reactantinds=rxn.reactantinds,
- products=rxn.products,productinds=rxn.productinds,kinetics=rxn.kinetics,
+ products=rxn.products,productinds=rxn.productinds,kinetics=rxn.kinetics,electronchange=rxn.electronchange,
radicalchange=rxn.radicalchange,reversible=rxn.reversible,forwardable=rxn.forwardable,pairs=rxn.pairs,comment=rxn.comment) for (i,rxn) in enumerate(rxns)]
therm = getvecthermo(species)
rxnarray = getreactionindices(species,rxns)
@@ -120,12 +120,12 @@ function IdealSurface(species,reactions,sitedensity;name="",diffusionlimited=fal
vectuple,vecinds,otherrxns,otherrxninds,posinds = getveckinetics(reactions)
rxns = vcat(reactions[vecinds],reactions[otherrxninds])
rxns = [ElementaryReaction(index=i,reactants=rxn.reactants,reactantinds=rxn.reactantinds,
- products=rxn.products,productinds=rxn.productinds,kinetics=rxn.kinetics,
+ products=rxn.products,productinds=rxn.productinds,kinetics=rxn.kinetics,electronchange=rxn.electronchange,
radicalchange=rxn.radicalchange,reversible=rxn.reversible,forwardable=rxn.forwardable,pairs=rxn.pairs,comment=rxn.comment) for (i,rxn) in enumerate(rxns)]
therm = getvecthermo(species)
rxnarray = getreactionindices(species,rxns)
M,Nrp = getstoichmatrix(rxnarray,species)
- echangevec = getfield.(rxns,:electronchange).*F
+ echangevec = getfield.(rxns,:electronchange)
electronchange = convert(Array{Float64,1},echangevec)
reversibility = getfield.(rxns,:reversible)
forwardability = getfield.(rxns,:forwardable)
@@ -161,7 +161,7 @@ function FragmentBasedIdealFilm(species, reactions; name="", diffusionlimited=fa
vectuple,vecinds,otherrxns,otherrxninds,posinds = getveckinetics(reactions)
rxns = vcat(reactions[vecinds],reactions[otherrxninds])
rxns = [ElementaryReaction(index=i,reactants=rxn.reactants,reactantinds=rxn.reactantinds,
- products=rxn.products,productinds=rxn.productinds,kinetics=rxn.kinetics,
+ products=rxn.products,productinds=rxn.productinds,kinetics=rxn.kinetics,electronchange=rxn.electronchange,
radicalchange=rxn.radicalchange,reversible=rxn.reversible,forwardable=rxn.forwardable,pairs=rxn.pairs,
fragmentbasedreactants=rxn.fragmentbasedreactants,fragmentbasedreactantinds=rxn.fragmentbasedreactantinds,
fragmentbasedproducts=rxn.fragmentbasedproducts,fragmentbasedproductinds=rxn.fragmentbasedproductinds,
@@ -170,11 +170,7 @@ function FragmentBasedIdealFilm(species, reactions; name="", diffusionlimited=fa
rxnarray = getreactionindices(species,rxns)
M,Nrp = getstoichmatrix(rxnarray,species)
echangevec = getfield.(rxns,:electronchange)
- if all(echangevec .== 0)
- electronchange = nothing
- else
- electronchange = convert(echangevec,Array{Float64,1})
- end
+ electronchange = convert(Array{Float64,1},echangevec)
reversibility = getfield.(rxns,:reversible)
forwardability = getfield.(rxns,:forwardable)
diff --git a/src/PhaseState.jl b/src/PhaseState.jl
index ff2683e8f..3fbe03963 100644
--- a/src/PhaseState.jl
+++ b/src/PhaseState.jl
@@ -4,6 +4,7 @@ using LinearAlgebra
using Tracker
using ReverseDiff
using RecursiveArrayTools
+using Logging
@inline function calcgibbs(ph::U,T::W) where {U<:IdealPhase,W<:Real}
return getGibbs.(getfield.(ph.species,:thermo),T)
@@ -50,15 +51,15 @@ end
export makespcsvector
-@inline function getkf(rxn::ElementaryReaction,ph,T,P,C,ns,V,phi)
+@inline function getkf(rxn::ElementaryReaction,ph,T,P,C,ns,V,phi,dGrxn,d)
if isdefined(rxn.kinetics,:efficiencies) && length(rxn.kinetics.efficiencies) > 0
@views @inbounds @fastmath C += sum([ns[i]*val for (i,val) in rxn.kinetics.efficiencies])/V
end
- return rxn.kinetics(T=T,P=P,C=C,phi=phi)
+ return rxn.kinetics(T=T,P=P,C=C,phi=phi,dGrxn=dGrxn,d=d)
end
export getkf
-@inline function getkfs(ph::U,T::W1,P::W2,C::W3,ns::Q,V::W4,phi) where {U,W1,W2,W3,W4<:Real,Q<:AbstractArray}
+@inline function getkfs(ph::U,T::W1,P::W2,C::W3,ns::Q,V::W4,phi,dGrxns,d) where {U,W1,W2,W3,W4<:Real,Q<:AbstractArray}
kfs = similar(ns,length(ph.reactions))
i = 1
oldind = 1
@@ -70,7 +71,7 @@ export getkf
i += 1
end
@simd for i in ind+1:length(ph.reactions)
- @inbounds kfs[i] = getkf(ph.reactions[i],ph,T,P,C,ns,V,phi)
+ @inbounds kfs[i] = getkf(ph.reactions[i],ph,T,P,C,ns,V,phi,dGrxns[i],d)
end
return kfs
end
@@ -84,13 +85,13 @@ for 2 spc calculates using the Smolchowski equation
for >2 spc calculates using the Generalized Smolchowski equation
Equations from Flegg 2016
"""
-@inline function getDiffusiveRate(spcs::Q,diffs::Array{W,1}) where {Q<:AbstractArray,W<:Real}
+@inline function getDiffusiveRate(spcs::Q,spcsinds::Q2,diffs::Array{W,1}) where {Q<:AbstractArray,W<:Real,Q2<:AbstractArray}
if length(spcs) == 1
return Inf
elseif length(spcs) == 2
- @fastmath @inbounds kf = 4.0*Base.pi*(diffs[spcs[1].index]+diffs[spcs[2].index])*(spcs[1].radius+spcs[2].radius)*Na
+ @fastmath @inbounds kf = 4.0*Base.pi*(diffs[spcsinds[1]]+diffs[spcsinds[2]])*(spcs[1].radius+spcs[2].radius)*Na
else
- @views @inbounds diffusivity = diffs[getfield.(spcs,:index)]
+ @views @inbounds diffusivity = diffs[spcsinds]
N = length(spcs)
@fastmath a = (3.0*length(spcs)-5.0)/2.0
@fastmath Dinv = 1.0./diffusivity
@@ -103,76 +104,26 @@ Equations from Flegg 2016
end
export getDiffusiveRate
-@inline function getKc(rxn::ElementaryReaction,ph::U,T::Z,Gs::Q,phi::V=0.0) where {U<:AbstractPhase,V,Q,Z<:Real}
+@inline function getKc(rxn::ElementaryReaction,ph::U,T::Z,dGrxn::Q,phi::V=0.0) where {U<:AbstractPhase,V,Q,Z<:Real}
Nreact = length(rxn.reactantinds)
Nprod = length(rxn.productinds)
- dGrxn = 0.0
- if Nreact == 1
- @fastmath @inbounds dGrxn -= Gs[rxn.reactantinds[1]]
- elseif Nreact == 2
- @fastmath @inbounds dGrxn -= Gs[rxn.reactantinds[1]]+Gs[rxn.reactantinds[2]]
- elseif Nreact == 3
- @fastmath @inbounds dGrxn -= Gs[rxn.reactantinds[1]]+Gs[rxn.reactantinds[2]]+Gs[rxn.reactantinds[3]]
- elseif Nreact == 4
- @fastmath @inbounds dGrxn -= Gs[rxn.reactantinds[1]]+Gs[rxn.reactantinds[2]]+Gs[rxn.reactantinds[3]]+Gs[rxn.reactantinds[4]]
- end
- if Nprod == 1
- @fastmath @inbounds dGrxn += Gs[rxn.productinds[1]]
- elseif Nprod == 2
- @fastmath @inbounds dGrxn += Gs[rxn.productinds[1]]+Gs[rxn.productinds[2]]
- elseif Nprod == 3
- @fastmath @inbounds dGrxn += Gs[rxn.productinds[1]]+Gs[rxn.productinds[2]]+Gs[rxn.productinds[3]]
- elseif Nprod == 4
- @fastmath @inbounds dGrxn += Gs[rxn.productinds[1]]+Gs[rxn.productinds[2]]+Gs[rxn.productinds[3]]+Gs[rxn.productinds[4]]
- end
- return @inbounds @fastmath exp(-(dGrxn+rxn.electronchange*phi)/(R*T))*(getC0(ph,T))^(Nprod-Nreact)
+ return @inbounds @fastmath exp((dGrxn+rxn.electronchange*(phi*F))/(-R*T))*(getC0(ph,T))^(Nprod-Nreact)
end
-@inline function getKc(rxn::ElementaryReaction,phase1,phase2,Gs1,Gs2,T,phi=0.0) #for constant k interfaces
- dGrxn = 0.0
- dN1 = 0
- dN2 = 0
- for r in rxn.reactants
- isfirst = true
- ind = findfirst(isequal(r),phase1.species)
- if ind === nothing
- isfirst = false
- ind = findfirst(isequal(r),phase2.species)
- dGrxn -= Gs2[ind]
- dN2 -= 1
- else
- dGrxn -= Gs1[ind]
- dN1 -= 1
- end
- end
- for r in rxn.products
- isfirst = true
- ind = findfirst(isequal(r),phase1.species)
- if ind === nothing
- isfirst = false
- ind = findfirst(isequal(r),phase2.species)
- dGrxn += Gs2[ind]
- dN2 += 1
- else
- dGrxn += Gs1[ind]
- dN1 += 1
- end
- end
- return @inbounds @fastmath exp(-(dGrxn+rxn.electronchange*phi)/(R*T))*getC0(phase1,T)^dN1*getC0(phase2,T)^dN2
+@inline function getKcs(ph::U,T::Z,dGrxns::Q) where {U<:AbstractPhase,Q,Z<:Real}
+ return @fastmath @inbounds exp.(dGrxns./(-R*T) .+ ph.Nrp.*log(getC0(ph,T)));
end
-export getKc
-@inline function getKcs(ph::U,T::Z,Gs::Q) where {U<:AbstractPhase,Q,Z<:Real}
- return @fastmath @inbounds exp.(ph.stoichmatrix*(Gs./(R*T)) .+ ph.Nrp.*log(getC0(ph,T)));
+@inline function getKcs(ph::U,T::Z,dGrxns::Q,phi::V) where {U<:AbstractPhase,Q,Z<:Real,V<:Real}
+ return @fastmath @inbounds exp.(dGrxns./(-R*T) .+ ph.Nrp.*log(getC0(ph,T)));
end
-@inline function getKcs(ph::U,T::Z,Gs::Q,phi::V) where {U<:AbstractPhase,Q,Z<:Real,V<:Real}
- return @fastmath @inbounds exp.(ph.stoichmatrix*(Gs./(R*T)).+ph.electronchange.*(phi/(R*T)) .+ ph.Nrp.*log(getC0(ph,T)));
+@inline function getKcs(ph,T,Gs1,Gs2,dGrxns)
+ return @fastmath @inbounds exp.(dGrxns./(-R*T) .+ ph.Nrp1.*log(getC0(ph.domain1.phase,T)) .+ ph.Nrp2.*log(getC0(ph.domain2.phase,T)));
end
-@inline function getKcs(ph,T,Gs1,Gs2)
- Gpart = ArrayPartition(Gs1,Gs2)
- return @fastmath @inbounds exp.(ph.stoichmatrix*(Gpart./(R*T)) .+ ph.Nrp1.*log(getC0(ph.domain1.phase,T)) .+ ph.Nrp2.*log(getC0(ph.domain2.phase,T)));
+@inline function getKcs(ph1,ph2,T,Nrp1,Nrp2,dGrxns)
+ return @fastmath @inbounds exp.(dGrxns./(-R*T) .+ Nrp1.*log(getC0(ph1,T)) .+ Nrp2.*log(getC0(ph2,T)));
end
export getKcs
@@ -181,30 +132,30 @@ export getKcs
Calculates the forward and reverse rate coefficients for a given reaction, phase and state
Maintains diffusion limitations if the phase has diffusionlimited=true
"""
-@inline function getkfkrev(rxn::ElementaryReaction,ph::U,T::W1,P::W2,C::W3,N::W4,ns::Q1,Gs::Q2,diffs::Q3,V::W5,phi::W8;kf::W6=-1.0,f::W7=-1.0) where {U<:AbstractPhase,W8,W6,W7,W5,W4,W1,W2,W3<:Real,Q1,Q2,Q3<:AbstractArray}
- if signbit(kf)
+@inline function getkfkrev(rxn::ElementaryReaction,ph::U,T::W1,P::W2,C::W3,N::W4,ns::Q1,dGrxn::Q2,diffs::Q3,V::W5,phi::W8,d;kf::W6=-1.0,f::W7=-1.0) where {U<:AbstractPhase,W8,W6,W7,W5,W4,W1,W2,W3<:Real,Q1,Q2,Q3<:AbstractArray}
+ if signbit(kf)
if signbit(f)
- kf = getkf(rxn,ph,T,P,C,ns,V,phi)
+ kf = getkf(rxn,ph,T,P,C,ns,V,phi,dGrxn,d)
else
- kf = getkf(rxn,ph,T,P,C,ns,V,phi)*f
+ kf = getkf(rxn,ph,T,P,C,ns,V,phi,dGrxn,d)*f
end
end
- Kc = getKc(rxn,ph,T,Gs,phi)
+ Kc = getKc(rxn,ph,T,dGrxn,phi)
@fastmath krev = kf/Kc
if ph.diffusionlimited
if length(rxn.reactants) == 1
if length(rxn.products) > 1
- krevdiff = getDiffusiveRate(rxn.products,diffs)
+ krevdiff = getDiffusiveRate(rxn.products,rxn.productinds,diffs)
@fastmath krev = krev*krevdiff/(krev+krevdiff)
@fastmath kf = Kc*krev
end
elseif length(rxn.products) == 1
- kfdiff = getDiffusiveRate(rxn.reactants,diffs)
+ kfdiff = getDiffusiveRate(rxn.reactants,rxn.reactantinds,diffs)
@fastmath kf = kf*kfdiff/(kf+kfdiff)
@fastmath krev = kf/Kc
elseif length(rxn.products) == length(rxn.reactants)
- kfdiff = getDiffusiveRate(rxn.reactants,diffs)
- krevdiff = getDiffusiveRate(rxn.products,diffs)
+ kfdiff = getDiffusiveRate(rxn.reactants,rxn.reactantinds,diffs)
+ krevdiff = getDiffusiveRate(rxn.products,rxn.productinds,diffs)
@fastmath kff = kf*kfdiff/(kf+kfdiff)
@fastmath krevr = krev*krevdiff/(krev+krevdiff)
@fastmath kfr = Kc*krevr
@@ -223,32 +174,33 @@ Maintains diffusion limitations if the phase has diffusionlimited=true
end
export getkfkrev
-@inline function getkfkrevs(phase::U,T::W1,P::W2,C::W3,N::W4,ns::Q1,Gs::Q2,diffs::Q3,V::W5,phi::W7;kfs::W6=nothing) where {U,W7,W6,W5<:Real,W1<:Real,W2<:Real,W3,W4,Q1<:AbstractArray,Q2,Q3<:AbstractArray}
+@inline function getkfkrevs(phase::U,T::W1,P::W2,C::W3,N::W4,ns::Q1,Gs::Q2,diffs::Q3,V::W5,phi::W7,d;kfs::W6=nothing) where {U,W7,W6,W5<:Real,W1<:Real,W2<:Real,W3,W4,Q1<:AbstractArray,Q2,Q3<:AbstractArray}
+ dGrxns = -(phase.stoichmatrix*Gs).+phase.electronchange.*(phi*F)
if !phase.diffusionlimited && kfs === nothing
- kfs = getkfs(phase,T,P,C,ns,V,phi)
+ kfs = getkfs(phase,T,P,C,ns,V,phi,dGrxns,d)
if phi == 0.0
- krev = @fastmath kfs./getKcs(phase,T,Gs)
+ krev = @fastmath kfs./getKcs(phase,T,dGrxns)
else
- krev = @fastmath kfs./getKcs(phase,T,Gs,phi)
+ krev = @fastmath kfs./getKcs(phase,T,dGrxns,phi)
end
elseif !phase.diffusionlimited && !(kfs === nothing)
if phi == 0.0
- krev = @fastmath kfs./getKcs(phase,T,Gs)
+ krev = @fastmath kfs./getKcs(phase,T,dGrxns)
else
- krev = @fastmath kfs./getKcs(phase,T,Gs,phi)
+ krev = @fastmath kfs./getKcs(phase,T,dGrxns,phi)
end
elseif phase.diffusionlimited && !(kfs === nothing)
len = length(phase.reactions)
krev = zeros(typeof(N),len)
@simd for i = 1:len
- @fastmath @inbounds kfs[i],krev[i] = getkfkrev(phase.reactions[i],phase,T,P,C,N,ns,Gs,diffs,V,phi;kf=kfs[i])
+ @fastmath @inbounds kfs[i],krev[i] = getkfkrev(phase.reactions[i],phase,T,P,C,N,ns,dGrxns[i],diffs,V,phi,d;kf=kfs[i])
end
else
len = length(phase.reactions)
kfs = zeros(typeof(N),len)
krev = zeros(typeof(N),len)
@simd for i = 1:len
- @fastmath @inbounds kfs[i],krev[i] = getkfkrev(phase.reactions[i],phase,T,P,C,N,ns,Gs,diffs,V,phi)
+ @fastmath @inbounds kfs[i],krev[i] = getkfkrev(phase.reactions[i],phase,T,P,C,N,ns,dGrxns[i],diffs,V,phi,d)
end
end
kfs .*= phase.forwardability
@@ -256,26 +208,27 @@ export getkfkrev
return kfs,krev
end
-@inline function getkfkrevs(phase::U,T::W1,P::W2,C::W3,N::W4,ns::Q1,Gs::Q2,diffs::Q3,V::W5,phi::W7;kfs::W6=nothing) where {U,W7,W6,W5<:Real,W1<:Real,W2<:Real,W3,W4,Q1<:AbstractArray,Q2<:Union{ReverseDiff.TrackedArray,Tracker.TrackedArray},Q3<:AbstractArray} #autodiff p
+@inline function getkfkrevs(phase::U,T::W1,P::W2,C::W3,N::W4,ns::Q1,Gs::Q2,diffs::Q3,V::W5,phi::W7,d;kfs::W6=nothing) where {U,W7,W6,W5<:Real,W1<:Real,W2<:Real,W3,W4,Q1<:AbstractArray,Q2<:Union{ReverseDiff.TrackedArray,Tracker.TrackedArray},Q3<:AbstractArray} #autodiff p
+ dGrxns = -(phase.stoichmatrix*Gs).+phase.electronchange.*(phi*F)
if !phase.diffusionlimited && kfs === nothing
- kfs = getkfs(phase,T,P,C,ns,V,phi)
+ kfs = getkfs(phase,T,P,C,ns,V,phi,dGrxns,d)
if phi == 0.0
- krev = @fastmath kfs./getKcs(phase,T,Gs)
+ krev = @fastmath kfs./getKcs(phase,T,dGrxns)
else
- krev = @fastmath kfs./getKcs(phase,T,Gs,phi)
+ krev = @fastmath kfs./getKcs(phase,T,dGrxns,phi)
end
elseif !phase.diffusionlimited && !(kfs === nothing)
if phi == 0.0
- krev = @fastmath kfs./getKcs(phase,T,Gs)
+ krev = @fastmath kfs./getKcs(phase,T,dGrxns)
else
- krev = @fastmath kfs./getKcs(phase,T,Gs,phi)
+ krev = @fastmath kfs./getKcs(phase,T,dGrxns,phi)
end
elseif phase.diffusionlimited && !(kfs === nothing)
len = length(phase.reactions)
krev = similar(kfs)
kfsdiff = similar(kfs)
@simd for i = 1:len
- @fastmath @inbounds kfsdiff[i],krev[i] = getkfkrev(phase.reactions[i],phase,T,P,C,N,ns,Gs,diffs,V,phi;kf=kfs[i])
+ @fastmath @inbounds kfsdiff[i],krev[i] = getkfkrev(phase.reactions[i],phase,T,P,C,N,ns,dGrxns[i],diffs,V,phi,d;kf=kfs[i])
end
return kfsdiff, krev
else
@@ -283,38 +236,39 @@ end
kfs = zeros(typeof(Gs[1]),len)
krev = zeros(typeof(Gs[1]),len)
@simd for i = 1:len
- @fastmath @inbounds kfs[i],krev[i] = getkfkrev(phase.reactions[i],phase,T,P,C,N,ns,Gs,diffs,V,phi)
+ @fastmath @inbounds kfs[i],krev[i] = getkfkrev(phase.reactions[i],phase,T,P,C,N,ns,dGrxns[i],diffs,V,phi,d)
end
end
return kfs,krev
end
-@inline function getkfkrevs(phase::U,T::W1,P::W2,C::W3,N::W4,ns::Q1,Gs::Array{Q2,1},diffs::Q3,V::W5,phi::W7;kfs::W6=nothing) where {U,W7,W6,W5<:Real,W1<:Real,W2<:Real,W3,W4,Q1<:AbstractArray,Q2<:ForwardDiff.Dual,Q3<:AbstractArray} #autodiff p
+@inline function getkfkrevs(phase::U,T::W1,P::W2,C::W3,N::W4,ns::Q1,Gs::Array{Q2,1},diffs::Q3,V::W5,phi::W7,d;kfs::W6=nothing) where {U,W7,W6,W5<:Real,W1<:Real,W2<:Real,W3,W4,Q1<:AbstractArray,Q2<:ForwardDiff.Dual,Q3<:AbstractArray} #autodiff p
+ dGrxns = -(phase.stoichmatrix*Gs).+phase.electronchange.*(phi*F)
if !phase.diffusionlimited && kfs === nothing
- kfs = getkfs(phase,T,P,C,ns,V,phi)
+ kfs = getkfs(phase,T,P,C,ns,V,phi,dGrxns,d)
if phi == 0.0
- krev = @fastmath kfs./getKcs(phase,T,Gs)
+ krev = @fastmath kfs./getKcs(phase,T,dGrxns)
else
- krev = @fastmath kfs./getKcs(phase,T,Gs,phi)
+ krev = @fastmath kfs./getKcs(phase,T,dGrxns,phi)
end
elseif !phase.diffusionlimited && !(kfs === nothing)
if phi == 0.0
- krev = @fastmath kfs./getKcs(phase,T,Gs)
+ krev = @fastmath kfs./getKcs(phase,T,dGrxns)
else
- krev = @fastmath kfs./getKcs(phase,T,Gs,phi)
+ krev = @fastmath kfs./getKcs(phase,T,dGrxns,phi)
end
elseif phase.diffusionlimited && !(kfs === nothing)
len = length(phase.reactions)
krev = similar(kfs)
@simd for i = 1:len
- @fastmath @inbounds kfs[i],krev[i] = getkfkrev(phase.reactions[i],phase,T,P,C,N,ns,Gs,diffs,V,phi;kf=kfs[i])
+ @fastmath @inbounds kfs[i],krev[i] = getkfkrev(phase.reactions[i],phase,T,P,C,N,ns,dGrxns[i],diffs,V,phi,d;kf=kfs[i])
end
else
len = length(phase.reactions)
kfs = zeros(typeof(Gs[1]),len)
krev = zeros(typeof(Gs[1]),len)
@simd for i = 1:len
- @fastmath @inbounds kfs[i],krev[i] = getkfkrev(phase.reactions[i],phase,T,P,C,N,ns,Gs,diffs,V,phi)
+ @fastmath @inbounds kfs[i],krev[i] = getkfkrev(phase.reactions[i],phase,T,P,C,N,ns,dGrxns[i],diffs,V,phi,d)
end
end
kfs .*= phase.forwardability
diff --git a/src/Plotting.jl b/src/Plotting.jl
index a9c3022af..8d76e659f 100644
--- a/src/Plotting.jl
+++ b/src/Plotting.jl
@@ -1,4 +1,4 @@
-using PyPlot
+using PythonPlot
"""
Plot the mole fractions of the simulation bsol from t0 to tf
@@ -484,7 +484,7 @@ function plottimescales(Jy;taumax=1e6,taumin=1e-18,taures=10.0^0.5,usediag=true)
else
taus = 1.0./abs.(eigvals(Jy))
end
- PyPlot.hist([x==Inf ? 0.0 : x for x in taus],bins=10.0.^(log10(taumin):log10(taures):log10(taumax)))
+ PythonPlot.hist([x == Inf ? 0.0 : x for x in taus], bins=10.0 .^ (log10(taumin):log10(taures):log10(taumax)))
xscale("log")
xlabel("Species Time Scale [sec]")
ylabel("Counts")
diff --git a/src/ReactionMechanismSimulator.jl b/src/ReactionMechanismSimulator.jl
index 6e30c01dd..fd46be401 100644
--- a/src/ReactionMechanismSimulator.jl
+++ b/src/ReactionMechanismSimulator.jl
@@ -1,83 +1,79 @@
-import Logging
-Logging.disable_logging(Logging.Warn)
-
module ReactionMechanismSimulator
- using PyCall
- push!(PyVector(pyimport("sys")["path"]), "")
- const Chem = PyNULL()
- const Desc = PyNULL()
- const molecule = PyNULL()
- const fragment = PyNULL()
- const pydot = PyNULL()
- const chemkin =PyNULL()
- const species = PyNULL()
- const reaction = PyNULL()
- const nasa = PyNULL()
- const wilhoit = PyNULL()
- const arrhenius = PyNULL()
- const falloff = PyNULL()
- const chebyshev = PyNULL()
- const solvation = PyNULL()
- const os = PyNULL()
- function __init__()
- copy!(Chem,pyimport_conda("rdkit.Chem","rdkit","rmg"))
- copy!(Desc,pyimport_conda("rdkit.Chem.Descriptors","rdkit","rmg"))
- try
- copy!(molecule,pyimport("rmgpy.molecule"))
- copy!(chemkin,pyimport("rmgpy.chemkin"))
- copy!(species,pyimport("rmgpy.species"))
- copy!(reaction,pyimport("rmgpy.reaction"))
- copy!(nasa,pyimport("rmgpy.thermo.nasa"))
- copy!(wilhoit,pyimport("rmgpy.thermo.wilhoit"))
- copy!(arrhenius,pyimport("rmgpy.kinetics.arrhenius"))
- copy!(falloff,pyimport("rmgpy.kinetics.falloff"))
- copy!(chebyshev,pyimport("rmgpy.kinetics.chebyshev"))
- copy!(solvation,pyimport("rmgpy.data.solvation"))
- copy!(fragment,pyimport("rmgpy.molecule.fragment"))
- catch e
- copy!(molecule,pyimport_conda("molecule.molecule","rmgmolecule","hwpang"))
- copy!(chemkin,pyimport_conda("molecule.chemkin","rmgmolecule","hwpang"))
- copy!(species,pyimport_conda("molecule.species","rmgmolecule","hwpang"))
- copy!(reaction,pyimport_conda("molecule.reaction","rmgmolecule","hwpang"))
- copy!(nasa,pyimport_conda("molecule.thermo.nasa","rmgmolecule","hwpang"))
- copy!(wilhoit,pyimport_conda("molecule.thermo.wilhoit","rmgmolecule","hwpang"))
- copy!(arrhenius,pyimport_conda("molecule.kinetics.arrhenius","rmgmolecule","hwpang"))
- copy!(falloff,pyimport_conda("molecule.kinetics.falloff","rmgmolecule","hwpang"))
- copy!(chebyshev,pyimport_conda("molecule.kinetics.chebyshev","rmgmolecule","hwpang"))
- copy!(solvation,pyimport_conda("molecule.data.solvation","rmgmolecule","hwpang"))
- copy!(fragment,pyimport_conda("molecule.molecule.fragment","rmgmolecule","hwpang"))
- end
- copy!(pydot,pyimport_conda("pydot","pydot"))
- copy!(os,pyimport_conda("os","os"))
+using PythonCall
+using CondaPkg
+# packages = keys(CondaPkg.current_packages())
+const Chem = PythonCall.pynew()
+const Desc = PythonCall.pynew()
+const molecule = PythonCall.pynew()
+const chemkin = PythonCall.pynew()
+const species = PythonCall.pynew()
+const reaction = PythonCall.pynew()
+const nasa = PythonCall.pynew()
+const wilhoit = PythonCall.pynew()
+const arrhenius = PythonCall.pynew()
+const falloff = PythonCall.pynew()
+const chebyshev = PythonCall.pynew()
+const solvation = PythonCall.pynew()
+const fragment = PythonCall.pynew()
+const pydot = PythonCall.pynew()
+function __init__()
+ PythonCall.pycopy!(Chem, pyimport("rdkit.Chem"))
+ PythonCall.pycopy!(Desc, pyimport("rdkit.Chem.Descriptors"))
+ try
+ PythonCall.pycopy!(molecule, pyimport("rmgpy.molecule"))
+ PythonCall.pycopy!(chemkin, pyimport("rmgpy.chemkin"))
+ PythonCall.pycopy!(species, pyimport("rmgpy.species"))
+ PythonCall.pycopy!(reaction, pyimport("rmgpy.reaction"))
+ PythonCall.pycopy!(nasa, pyimport("rmgpy.thermo.nasa"))
+ PythonCall.pycopy!(wilhoit, pyimport("rmgpy.thermo.wilhoit"))
+ PythonCall.pycopy!(arrhenius, pyimport("rmgpy.kinetics.arrhenius"))
+ PythonCall.pycopy!(falloff, pyimport("rmgpy.kinetics.falloff"))
+ PythonCall.pycopy!(chebyshev, pyimport("rmgpy.kinetics.chebyshev"))
+ PythonCall.pycopy!(solvation, pyimport("rmgpy.data.solvation"))
+ PythonCall.pycopy!(fragment, pyimport("rmgpy.molecule.fragment"))
+ catch e
+ PythonCall.pycopy!(molecule, pyimport("molecule.molecule"))
+ PythonCall.pycopy!(chemkin, pyimport("molecule.chemkin"))
+ PythonCall.pycopy!(species, pyimport("molecule.species"))
+ PythonCall.pycopy!(reaction, pyimport("molecule.reaction"))
+ PythonCall.pycopy!(nasa, pyimport("molecule.thermo.nasa"))
+ PythonCall.pycopy!(wilhoit, pyimport("molecule.thermo.wilhoit"))
+ PythonCall.pycopy!(arrhenius, pyimport("molecule.kinetics.arrhenius"))
+ PythonCall.pycopy!(falloff, pyimport("molecule.kinetics.falloff"))
+ PythonCall.pycopy!(chebyshev, pyimport("molecule.kinetics.chebyshev"))
+ PythonCall.pycopy!(solvation, pyimport("molecule.data.solvation"))
+ PythonCall.pycopy!(fragment, pyimport("molecule.molecule.fragment"))
end
- include("Constants.jl")
- include("Tools.jl")
- include("Calculators/RateUncertainty.jl")
- include("Calculators/ThermoUncertainty.jl")
- include("Calculators/Thermo.jl")
- include("Calculators/Diffusion.jl")
- include("Calculators/Rate.jl")
- include("Calculators/Viscosity.jl")
- include("Calculators/Thermovec.jl")
- include("Calculators/Ratevec.jl")
- include("Calculators/kLAkH.jl")
- include("Species.jl")
- include("Solvent.jl")
- include("Reaction.jl")
- include("Phase.jl")
- include("PhaseState.jl")
- include("Interface.jl")
- include("Domain.jl")
- include("yml.jl")
- include("Parse.jl")
- include("ModelReduction.jl")
- include("Reactor.jl")
- include("ThreadedSensitivities.jl")
- include("Simulation.jl")
- include("TransitorySensitivities.jl")
- include("AutomaticMechanismAnalysis.jl")
- include("EdgeAnalysis.jl")
- include("Debugging.jl")
- include("Plotting.jl")
- include("fluxdiagrams.jl")
+ PythonCall.pycopy!(pydot, pyimport("pydot"))
+end
+include("Constants.jl")
+include("Tools.jl")
+include("Calculators/RateUncertainty.jl")
+include("Calculators/ThermoUncertainty.jl")
+include("Calculators/Thermo.jl")
+include("Calculators/Diffusion.jl")
+include("Calculators/Rate.jl")
+include("Calculators/Viscosity.jl")
+include("Calculators/Thermovec.jl")
+include("Calculators/Ratevec.jl")
+include("Calculators/kLAkH.jl")
+include("Species.jl")
+include("Solvent.jl")
+include("Reaction.jl")
+include("Phase.jl")
+include("PhaseState.jl")
+include("Interface.jl")
+include("Domain.jl")
+include("yml.jl")
+include("Parse.jl")
+include("ModelReduction.jl")
+include("Reactor.jl")
+include("ThreadedSensitivities.jl")
+include("Simulation.jl")
+include("TransitorySensitivities.jl")
+include("AutomaticMechanismAnalysis.jl")
+include("EdgeAnalysis.jl")
+include("Debugging.jl")
+include("Plotting.jl")
+include("fluxdiagrams.jl")
end
diff --git a/src/Reactor.jl b/src/Reactor.jl
index 549e9ead4..bb4460b63 100644
--- a/src/Reactor.jl
+++ b/src/Reactor.jl
@@ -54,6 +54,12 @@ function Reactor(domain::T, y0::Array{T1,1}, tspan::Tuple, interfaces::Z=[]; p::
prectmp = ilu(W, Ï„=tau)
preccache = Ref(prectmp)
+ if sparsity > 0.8
+ jac_prototype = J
+ else
+ jac_prototype = nothing
+ end
+
if (forwardsensitivities || !forwarddiff) && domain isa Union{ConstantTPDomain,ConstantVDomain,ConstantPDomain,ParametrizedTPDomain,ParametrizedVDomain,ParametrizedPDomain,ConstantTVDomain,ParametrizedTConstantVDomain,ConstantTAPhiDomain}
if !forwardsensitivities
odefcn = ODEFunction(dydt; jac=jacy!, paramjac=jacp!)
@@ -61,7 +67,7 @@ function Reactor(domain::T, y0::Array{T1,1}, tspan::Tuple, interfaces::Z=[]; p::
odefcn = ODEFunction(dydt; paramjac=jacp!)
end
else
- odefcn = ODEFunction(dydt; jac=jacyforwarddiff!, paramjac=jacpforwarddiff!, jac_prototype=float.(J)) #jac_prototype is not needed/used for Sundials solvers but maybe needed for Julia solvers
+ odefcn = ODEFunction(dydt; jac=jacyforwarddiff!, paramjac=jacpforwarddiff!, jac_prototype=jac_prototype) #jac_prototype is not needed/used for Sundials solvers but maybe needed for Julia solvers
end
if forwardsensitivities
ode = ODEForwardSensitivityProblem(odefcn, y0, tspan, p)
@@ -78,9 +84,9 @@ function Reactor(domain::T, y0::Array{T1,1}, tspan::Tuple, interfaces::Z=[]; p::
sys = modelingtoolkitize(ode)
jac = eval(ModelingToolkit.generate_jacobian(sys)[2])
if (forwardsensitivities || !forwarddiff) && domain isa Union{ConstantTPDomain,ConstantVDomain,ConstantPDomain,ParametrizedTPDomain,ParametrizedVDomain,ParametrizedPDomain,ConstantTVDomain,ParametrizedTConstantVDomain,ConstantTAPhiDomain}
- odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!)
+ odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!, jac_prototype=jac_prototype)
else
- odefcn = ODEFunction(dydt; jac=jac, paramjac=jacpforwarddiff!)
+ odefcn = ODEFunction(dydt; jac=jac, paramjac=jacpforwarddiff!, jac_prototype=jac_prototype)
end
if forwardsensitivities
ode = ODEForwardSensitivityProblem(odefcn, y0, tspan, p)
@@ -217,18 +223,24 @@ function Reactor(domains::T, y0s::W1, tspan::W2, interfaces::Z=Tuple(), ps::X=Sc
prectmp = ilu(W, Ï„=tau)
preccache = Ref(prectmp)
+ if sparsity > 0.8
+ jac_prototype = J
+ else
+ jac_prototype = nothing
+ end
+
if forwardsensitivities
- odefcn = ODEFunction(dydt; paramjac=jacp!)
+ odefcn = ODEFunction(dydt; paramjac=jacp!, jac_prototype=jac_prototype)
ode = ODEForwardSensitivityProblem(odefcn, y0, tspan, p)
recsolver = Sundials.CVODE_BDF(linear_solver=:GMRES)
if modelingtoolkit
sys = modelingtoolkitize(ode)
jac = eval(ModelingToolkit.generate_jacobian(sys)[2])
- odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!)
+ odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!, jac_prototype=jac_prototype)
ode = ODEForwardSensitivityProblem(odefcn, y0, tspan, p)
end
else
- odefcn = ODEFunction(dydt; jac=jacy!, paramjac=jacp!, jac_prototype=float.(J))
+ odefcn = ODEFunction(dydt; jac=jacy!, paramjac=jacp!, jac_prototype=jac_prototype)
ode = ODEProblem(odefcn, y0, tspan, p)
if sparsity > 0.8 #empirical threshold to use preconditioner
recsolver = Sundials.CVODE_BDF(linear_solver=:GMRES, prec=precsundials, psetup=psetupsundials, prec_side=1)
@@ -238,7 +250,7 @@ function Reactor(domains::T, y0s::W1, tspan::W2, interfaces::Z=Tuple(), ps::X=Sc
if modelingtoolkit
sys = modelingtoolkitize(ode)
jac = eval(ModelingToolkit.generate_jacobian(sys)[2])
- odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!)
+ odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!, jac_prototype=jac_prototype)
ode = ODEProblem(odefcn, y0, tspan, p)
end
end
@@ -256,7 +268,6 @@ function Reactor(domain::T, y0unlumped::Array{W1,1}, tspan::Tuple, reducedmodelm
dydt(dy::X, y::T, p::V, t::Q) where {X,T,Q,V} = dydtreactor!(dy, y, t, domain, interfaces, reducedmodelmappings, reducedmodelcache, p=p)
jacy!(J::Q2, y::T, p::V, t::Q) where {Q2,T,Q,V} = jacobianyforwarddiff!(J, y, p, t, domain, interfaces, reducedmodelmappings, reducedmodelcache)
jacp!(J::Q2, y::T, p::V, t::Q) where {Q2,T,Q,V} = jacobianpforwarddiff!(J, y, p, t, domain, interfaces, reducedmodelmappings, reducedmodelcache)
-
#y0 in Y space
y0 = zeros(length(reducedmodelmappings.reducedindexes) + length(reducedmodelmappings.lumpedgroupmapping) + length(domain.thermovariabledict))
@inbounds @views y0[1:end-length(domain.thermovariabledict)-length(reducedmodelmappings.lumpedgroupmapping)] .= y0unlumped[reducedmodelmappings.reducedindexes]
@@ -294,7 +305,13 @@ function Reactor(domain::T, y0unlumped::Array{W1,1}, tspan::Tuple, reducedmodelm
prectmp = ilu(W, Ï„=tau)
preccache = Ref(prectmp)
- odefcn = ODEFunction(dydt; jac=jacy!, paramjac=jacp!, jac_prototype=float.(J)) #jac_prototype is not needed/used for Sundials solvers but maybe needed for Julia solvers
+ if sparsity > 0.8
+ jac_prototype = J
+ else
+ jac_prototype = nothing
+ end
+
+ odefcn = ODEFunction(dydt; jac=jacy!, paramjac=jacp!, jac_prototype=jac_prototype) #jac_prototype is not needed/used for Sundials solvers but maybe needed for Julia solvers
if forwardsensitivities
ode = ODEForwardSensitivityProblem(odefcn, y0, tspan, p)
@@ -310,7 +327,7 @@ function Reactor(domain::T, y0unlumped::Array{W1,1}, tspan::Tuple, reducedmodelm
if modelingtoolkit
sys = modelingtoolkitize(ode)
jac = eval(ModelingToolkit.generate_jacobian(sys)[2])
- odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!)
+ odefcn = ODEFunction(dydt; jac=jac, paramjac=jacp!, jac_prototype=jac_prototype)
if forwardsensitivities
ode = ODEForwardSensitivityProblem(odefcn, y0, tspan, p)
else
diff --git a/src/Simulation.jl b/src/Simulation.jl
index f80f614d4..f22cee076 100644
--- a/src/Simulation.jl
+++ b/src/Simulation.jl
@@ -4,6 +4,8 @@ using SciMLSensitivity
using ForwardDiff
using PreallocationTools
using LinearAlgebra
+using DataFrames
+using CSV
abstract type AbstractSimulation end
export AbstractSimulation
diff --git a/src/TestReactors.jl b/src/TestReactors.jl
index 7277ec7a0..349e74345 100644
--- a/src/TestReactors.jl
+++ b/src/TestReactors.jl
@@ -3,6 +3,7 @@ using SciMLBase
using Sundials
using CSV
using DataFrames
+using SciMLSensitivity
@testset "Test Reactors" begin
@@ -76,7 +77,7 @@ using DataFrames
interfaces = [kLAkHCondensationEvaporationWithReservoir(domain, conds)]
react = Reactor(domain, y0, (0.0, 140000.01), interfaces; p=p)
- sol1 = solve(react.ode, react.recommendedsolver, abstol=1e-18, reltol=1e-6)
+ sol1 = solve(react.ode, react.recommendedsolver, abstol=1e-16, reltol=1e-6)
phaseDict = readinput("../src/testing/TdependentkLAkH.rms")
spcs = phaseDict["phase"]["Species"]
@@ -90,7 +91,7 @@ using DataFrames
interfaces = [kLAkHCondensationEvaporationWithReservoir(domain, conds)]
react = Reactor(domain, y0, (0.0, 140000.01), interfaces; p=p) #Create the reactor object
- sol2 = solve(react.ode, react.recommendedsolver, abstol=1e-18, reltol=1e-6)
+ sol2 = solve(react.ode, react.recommendedsolver, abstol=1e-16, reltol=1e-6)
spcnames = getfield.(liq.species, :name)
octaneind = findfirst(isequal("octane"), spcnames)
@@ -136,11 +137,11 @@ using DataFrames
domains = (domainliq, domaingas)
interfaces = [vl, inletgas, outletgas]
react, y0, p = Reactor(domains, (y0liq, y0gas), (0.0, tf), interfaces, (pliq, pgas, pinter))
- sol = solve(react.ode, react.recommendedsolver, abstol=1e-18, reltol=1e-6)
+ sol = solve(react.ode, react.recommendedsolver, abstol=1e-16, reltol=1e-6)
name = "oxygen"
ind = findfirst(x -> x == name, liqspcnames)
- @test sol(sol.t[end])[ind] ≈ 0.11758959354431776 rtol = 1e-5 #test there are oxygen dissolved into the liquid
+ @test sol(sol.t[end])[ind] ≈ 0.11758959354431776 rtol = 1e-4 #test there are oxygen dissolved into the liquid
end
@@ -536,15 +537,15 @@ using DataFrames
interfacerxns = phaseDict[Set(["gas", "surface"])]["Reactions"]
ig = IdealGas(gasspcs, gasrxns; name="gas")
- cat = IdealSurface(surfacespcs, surfacerxns, 2.486e-5; name="surface")
+ catalyst = IdealSurface(surfacespcs, surfacerxns, 2.486e-5; name="surface")
initialconds = Dict(["T" => 800.0, "P" => 1.0e5, "O2" => 0.2, "N2" => 0.7, "CH4" => 0.1])
domaingas, y0gas, pgas = ConstantTPDomain(phase=ig, initialconds=initialconds,)
V = 8.314 * 800.0 / 1.0e5
A = 1.0e5 * V
- initialconds = Dict(["T" => 800.0, "A" => A, "vacantX" => cat.sitedensity * A])
- domaincat, y0cat, pcat = ConstantTAPhiDomain(phase=cat, initialconds=initialconds,)
+ initialconds = Dict(["T" => 800.0, "A" => A, "vacantX" => catalyst.sitedensity * A])
+ domaincat, y0cat, pcat = ConstantTAPhiDomain(phase=catalyst, initialconds=initialconds,)
inter, pinter = ReactiveInternalInterfaceConstantTPhi(domaingas, domaincat, interfacerxns, 800.0, A)
@@ -567,21 +568,21 @@ using DataFrames
interfacerxns = phaseDict[Set(["gas", "surface"])]["Reactions"]
ig = IdealGas(gasspcs, gasrxns; name="gas")
- cat = IdealSurface(surfacespcs, surfacerxns, 2.486e-5; name="surface")
+ catalyst = IdealSurface(surfacespcs, surfacerxns, 2.486e-5; name="surface")
initialconds = Dict(["T" => 800.0, "P" => 1.0e5, "O2" => 0.2, "N2" => 0.7, "CH4" => 0.1])
domaingas, y0gas, pgas = ConstantVDomain(phase=ig, initialconds=initialconds,)
V = 8.314 * 800.0 / 1.0e5
A = 1.0e5 * V
- initialconds = Dict(["T" => 800.0, "A" => A, "vacantX" => cat.sitedensity * A])
- domaincat, y0cat, pcat = ConstantTAPhiDomain(phase=cat, initialconds=initialconds,)
+ initialconds = Dict(["T" => 800.0, "A" => A, "vacantX" => catalyst.sitedensity * A])
+ domaincat, y0cat, pcat = ConstantTAPhiDomain(phase=catalyst, initialconds=initialconds,)
inter, pinter = ReactiveInternalInterface(domaingas, domaincat, interfacerxns, A)
react, y0, p = Reactor((domaingas, domaincat), (y0gas, y0cat), (0.0, 0.1), (inter,), (pgas, pcat, pinter))
- sol = solve(react.ode, CVODE_BDF(), abstol=1e-20, reltol=1e-6)
+ sol = solve(react.ode, CVODE_BDF(), abstol=1e-16, reltol=1e-6)
ssys = SystemSimulation(sol, (domaingas, domaincat,), (inter,), p)
diff --git a/src/fluxdiagrams.jl b/src/fluxdiagrams.jl
index 768082acc..db880fe6d 100644
--- a/src/fluxdiagrams.jl
+++ b/src/fluxdiagrams.jl
@@ -1,4 +1,4 @@
-using PyCall
+using PythonCall
using SparseArrays
using Images
using Colors
@@ -75,7 +75,7 @@ export drawspecies
"""
generates and returns the image of a single flux diagram at the given time point
-all PyPlot colorscheme names are valid inputs for colorscheme
+all PythonPlot colorscheme names are valid inputs for colorscheme
"""
function getfluxdiagram(bsol,t;centralspecieslist=Array{String,1}(),superimpose=false,
maximumnodecount=50, maximumedgecount=50, concentrationtol=1e-6, speciesratetolerance=1e-6,
@@ -134,7 +134,7 @@ export getfluxdiagram
"""
generates a series of flux diagrams at the time points indicated
each flux diagram will have the same nodes and edges as determined by the options
-all PyPlot colorscheme names are valid inputs for colorscheme
+all PythonPlot colorscheme names are valid inputs for colorscheme
"""
function makefluxdiagrams(bsol,ts;centralspecieslist=Array{String,1}(),superimpose=false,
maximumnodecount=50, maximumedgecount=50, concentrationtol=1e-6, speciesratetolerance=1e-6,
@@ -494,10 +494,10 @@ end
function getcolor(speciesrate,maxspeciesrate,minspeciesrate,colorscheme="viridis")
"""
gives the color corresponding to the scaled log species rate
- for a given PyPlot color scheme
+ for a given PythonPlot color scheme
"""
scale = log(maxspeciesrate)-log(minspeciesrate)
value = (log(abs(speciesrate))-log(minspeciesrate))/scale
- out = PyPlot.get_cmap(colorscheme)(value)[1:3]
+ out = PythonPlot.get_cmap(colorscheme)(value)[1:3]
return "#"*hex(RGB(out...))
end
diff --git a/src/rmstest.jl b/src/rmstest.jl
index 1ffa8bcce..9a9818ce6 100644
--- a/src/rmstest.jl
+++ b/src/rmstest.jl
@@ -1,21 +1,20 @@
import Logging
Logging.disable_logging(Logging.Warn)
-using PyCall
-const Chem = PyNULL()
-const molecule = PyNULL()
-const fragment = PyNULL()
-const pydot = PyNULL()
-copy!(Chem,pyimport_conda("rdkit.Chem","rdkit","rmg"))
+using PythonCall
+const Chem = PythonCall.pynew()
+const molecule = PythonCall.pynew()
+const fragment = PythonCall.pynew()
+const pydot = PythonCall.pynew()
+PythonCall.pycopy!(Chem, pyimport("rdkit.Chem"))
try
- copy!(molecule, pyimport("rmgpy.molecule"))
- copy!(fragment, pyimport("rmgpy.molecule.fragment"))
+ PythonCall.pycopy!(molecule, pyimport("rmgpy.molecule"))
+ PythonCall.pycopy!(fragment, pyimport("rmgpy.molecule.fragment"))
catch e
- copy!(molecule, pyimport_conda("molecule.molecule", "rmgmolecule", "hwpang"))
- copy!(fragment, pyimport_conda("molecule.molecule.fragment", "rmgmolecule", "hwpang"))
+ PythonCall.pycopy!(molecule, pyimport("molecule.molecule"))
+ PythonCall.pycopy!(fragment, pyimport("molecule.molecule.fragment"))
end
-copy!(pydot,pyimport_conda("pydot","pydot","rmg"))
-
+PythonCall.pycopy!(pydot, pyimport("pydot"))
include("Constants.jl")
include("Tools.jl")
diff --git a/src/testing/ORR.rms b/src/testing/ORR.rms
index a402cb514..170b61861 100644
--- a/src/testing/ORR.rms
+++ b/src/testing/ORR.rms
@@ -218,4 +218,11 @@ Reactions:
radicalchange: 0
reactants: [H2O2A]
type: ElementaryReaction
+- kinetics: {A: 6.0e12, lmbd_o: 100000.0, lmbd_i_coefs: [2.63844404e+03, 9.64948798e+00, 7.41268237e-03, -6.10277107e-06], beta: 1.2e10 ,n: 1.0, type: Marcus}
+ products: [HOOA]
+ radicalchange: 0
+ electronchange: -1
+ reversible: false
+ reactants: [O2A, H+]
+ type: ElementaryReaction
Units: {}
diff --git a/src/testing/propane.rms b/src/testing/propane.rms
new file mode 100644
index 000000000..57ec3f04b
--- /dev/null
+++ b/src/testing/propane.rms
@@ -0,0 +1,17337 @@
+Phases:
+- Species:
+ - name: H
+ radicalelectrons: 1
+ smiles: '[H]'
+ thermo:
+ polys:
+ - Tmax: 4879.79935843716
+ Tmin: 100.0
+ coefs:
+ - 2.500000000525325
+ - -3.0168053118223457e-12
+ - 3.745821408661492e-15
+ - -1.50856878452712e-18
+ - 1.8662647138106804e-22
+ - 25472.708111779237
+ - -0.45956624858598305
+ type: NASApolynomial
+ - Tmax: 5000.0
+ Tmin: 4879.79935843716
+ coefs:
+ - 4.284610711633441
+ - -0.001454946491116745
+ - 4.448043060261492e-07
+ - -6.043596423527559e-11
+ - 3.0792155132960395e-15
+ - 23721.582657472245
+ - -11.907724066128887
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: O
+ radicalelectrons: 2
+ smiles: '[O]'
+ thermo:
+ polys:
+ - Tmax: 4879.79935843716
+ Tmin: 100.0
+ coefs:
+ - 2.500000000525325
+ - -3.0168053118223457e-12
+ - 3.745821408661492e-15
+ - -1.50856878452712e-18
+ - 1.8662647138106804e-22
+ - 29226.721595738298
+ - 5.111067701471218
+ type: NASApolynomial
+ - Tmax: 5000.0
+ Tmin: 4879.79935843716
+ coefs:
+ - 4.284610711633441
+ - -0.001454946491116745
+ - 4.448043060261492e-07
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+ - 3.0792155132960395e-15
+ - 27475.596141431302
+ - -6.337090116071687
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: OH
+ radicalelectrons: 1
+ smiles: '[OH]'
+ thermo:
+ polys:
+ - Tmax: 1005.2526261617098
+ Tmin: 100.0
+ coefs:
+ - 3.4857984589193647
+ - 0.0013339358808414907
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+ - -2.063113344400356e-12
+ - 3411.9569118100476
+ - 1.9978673804073286
+ type: NASApolynomial
+ - Tmax: 5000.0
+ Tmin: 1005.2526261617098
+ coefs:
+ - 2.8822414786629347
+ - 0.0010387066236587537
+ - -2.3566268082378747e-07
+ - 1.4025494835845241e-11
+ - 6.343698374022428e-16
+ - 3669.5647506075493
+ - 5.590594860321017
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: H2
+ radicalelectrons: 0
+ smiles: '[H][H]'
+ thermo:
+ polys:
+ - Tmax: 1962.8582767631272
+ Tmin: 100.0
+ coefs:
+ - 3.422537741382258
+ - 0.00028664650357324706
+ - -4.1466341255540583e-07
+ - 4.2754228008056013e-10
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+ - -3.863648812092305
+ type: NASApolynomial
+ - Tmax: 5000.0
+ Tmin: 1962.8582767631272
+ coefs:
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+ - -552.0148636190257
+ - 0.4143275796173358
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: H2O
+ radicalelectrons: 0
+ smiles: O
+ thermo:
+ polys:
+ - Tmax: 1281.421817698488
+ Tmin: 100.0
+ coefs:
+ - 3.9988205748848746
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+ - -30274.556905337708
+ - -0.030896384208409015
+ type: NASApolynomial
+ - Tmax: 5000.0
+ Tmin: 1281.421817698488
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+ - -30068.704087310907
+ - 4.043319743202949
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: Ar
+ radicalelectrons: 0
+ smiles: '[Ar]'
+ thermo:
+ polys:
+ - Tmax: 4879.79935843716
+ Tmin: 100.0
+ coefs:
+ - 2.500000000525325
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+ - -745.0000000527509
+ - 4.366303632267545
+ type: NASApolynomial
+ - Tmax: 5000.0
+ Tmin: 4879.79935843716
+ coefs:
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+ - -2496.1254543597483
+ - -7.081854185275359
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: He
+ radicalelectrons: 0
+ smiles: '[He]'
+ thermo:
+ polys:
+ - Tmax: 4879.79935843716
+ Tmin: 100.0
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+ - -745.0000000527509
+ - 0.9142215277153828
+ type: NASApolynomial
+ - Tmax: 5000.0
+ Tmin: 4879.79935843716
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+ - 3.0792155132960395e-15
+ - -2496.1254543597483
+ - -10.53393628982752
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: HO2
+ radicalelectrons: 1
+ smiles: '[O]O'
+ thermo:
+ polys:
+ - Tmax: 923.9083331805842
+ Tmin: 100.0
+ coefs:
+ - 4.029564405933963
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+ - 322.6770882725964
+ - 4.844263977324834
+ type: NASApolynomial
+ - Tmax: 5000.0
+ Tmin: 923.9083331805842
+ coefs:
+ - 4.1513193267648925
+ - 0.0019114831945021896
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+ - 83.42611763588627
+ - 3.0934812052651717
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: H2O2
+ radicalelectrons: 0
+ smiles: OO
+ thermo:
+ polys:
+ - Tmax: 923.2752866882179
+ Tmin: 100.0
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+ type: NASApolynomial
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+ - -18122.79883487882
+ - -1.5291851677688741
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: CO
+ radicalelectrons: 0
+ smiles: '[C-]#[O+]'
+ thermo:
+ polys:
+ - Tmax: 1669.917958786854
+ Tmin: 100.0
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+ - 6.511798180719238
+ type: NASApolynomial
+ type: NASA
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+ radicalelectrons: 0
+ smiles: O=C=O
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+ - 5.9785710438271895
+ type: NASApolynomial
+ - Tmax: 5000.0
+ Tmin: 988.1894413474588
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+ - -1.456698189255001
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: HCO
+ radicalelectrons: 1
+ smiles: '[CH]=O'
+ thermo:
+ polys:
+ - Tmax: 1000.0
+ Tmin: 200.0
+ coefs:
+ - 4.23755
+ - -0.00332075
+ - 1.4003e-05
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+ - 4.37416e-12
+ - 3872.41
+ - 3.30835
+ type: NASApolynomial
+ - Tmax: 6000.0
+ Tmin: 1000.0
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+ - 3.92002
+ - 0.00252279
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+ - 3653.43
+ - 3.58077
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: C(T)
+ radicalelectrons: 2
+ smiles: '[C]'
+ thermo:
+ polys:
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+ - 2.55424
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+ - 2.66521e-13
+ - 85442.7
+ - 4.53131
+ type: NASApolynomial
+ - Tmax: 6000.0
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+ - 4.19239
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: CH
+ radicalelectrons: 1
+ smiles: '[CH]'
+ thermo:
+ polys:
+ - Tmax: 1000.0
+ Tmin: 200.0
+ coefs:
+ - 3.48976
+ - 0.000324322
+ - -1.68998e-06
+ - 3.16284e-09
+ - -1.40618e-12
+ - 70612.6
+ - 2.08428
+ type: NASApolynomial
+ - Tmax: 6000.0
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+ - 2.52094
+ - 0.00176536
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+ - 7.40518
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: CH2(T)
+ radicalelectrons: 2
+ smiles: '[CH2]'
+ thermo:
+ polys:
+ - Tmax: 1000.0
+ Tmin: 200.0
+ coefs:
+ - 3.71758
+ - 0.00127391
+ - 2.17347e-06
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+ - 1.65209e-12
+ - 45872.4
+ - 1.75298
+ type: NASApolynomial
+ - Tmax: 6000.0
+ Tmin: 1000.0
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+ - 3.14632
+ - 0.00303671
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+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: CH3
+ radicalelectrons: 1
+ smiles: '[CH3]'
+ thermo:
+ polys:
+ - Tmax: 1000.0
+ Tmin: 200.0
+ coefs:
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+ - 0.0021266
+ - 5.45839e-06
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+ - 2.46571e-12
+ - 16422.7
+ - 1.67354
+ type: NASApolynomial
+ - Tmax: 6000.0
+ Tmin: 1000.0
+ coefs:
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+ - 4.72248
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: CH2O
+ radicalelectrons: 0
+ smiles: C=O
+ thermo:
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+ coefs:
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+ - 0.602798
+ type: NASApolynomial
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+ Tmin: 1000.0
+ coefs:
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+ - 6.04208
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: HCCO
+ radicalelectrons: 1
+ smiles: C#C[O]
+ thermo:
+ polys:
+ - Tmax: 1000.0
+ Tmin: 200.0
+ coefs:
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+ - 0.0221205
+ - -3.58869e-05
+ - 3.05403e-08
+ - -1.01281e-11
+ - 20163.4
+ - 13.6968
+ type: NASApolynomial
+ - Tmax: 6000.0
+ Tmin: 1000.0
+ coefs:
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+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: C2H
+ radicalelectrons: 1
+ smiles: '[C]#C'
+ thermo:
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+ - Tmax: 1000.0
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+ - 3.92206
+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: C2H2
+ radicalelectrons: 0
+ smiles: C#C
+ thermo:
+ polys:
+ - Tmax: 1000.0
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+ coefs:
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+ - -8.50075e-12
+ - 26429.0
+ - 13.9397
+ type: NASApolynomial
+ - Tmax: 6000.0
+ Tmin: 1000.0
+ coefs:
+ - 4.65878
+ - 0.00488397
+ - -1.60829e-06
+ - 2.46975e-10
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+ type: NASApolynomial
+ type: NASA
+ type: Species
+ - name: H2CC
+ radicalelectrons: 0
+ smiles: '[C]=C'
+ thermo:
+ polys:
+ - Tmax: 1000.0
+ Tmin: 200.0
+ coefs:
+ - 3.28155
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+ - -2.38528e-06
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+ type: Arrhenius
+ efficiencies:
+ Ar: 0.71
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ He: 0.7
+ type: Troe
+ products:
+ - CH3
+ radicalchange: 0
+ reactants:
+ - H2
+ - CH
+ type: ElementaryReaction
+- kinetics:
+ A: 3430000.0000000005
+ Ea: -3698.656
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - CH2O
+ radicalchange: 0
+ reactants:
+ - H2O
+ - CH
+ type: ElementaryReaction
+- kinetics:
+ A: 184.00000000000003
+ Ea: 5020.8
+ n: 1.43
+ type: Arrhenius
+ products:
+ - O
+ - HCO
+ radicalchange: 2
+ reactants:
+ - O2
+ - CH
+ type: ElementaryReaction
+- kinetics:
+ A: 278.1
+ Ea: 5020.8
+ n: 1.43
+ type: Arrhenius
+ products:
+ - H
+ - CO2
+ radicalchange: 0
+ reactants:
+ - O2
+ - CH
+ type: ElementaryReaction
+- kinetics:
+ A: 184.00000000000003
+ Ea: 5020.8
+ n: 1.43
+ type: Arrhenius
+ products:
+ - OH
+ - CO
+ radicalchange: 0
+ reactants:
+ - O2
+ - CH
+ type: ElementaryReaction
+- kinetics:
+ A: 278.90000000000003
+ Ea: 5020.8
+ n: 1.43
+ type: Arrhenius
+ products:
+ - O
+ - H
+ - CO
+ radicalchange: 2
+ reactants:
+ - O2
+ - CH
+ type: ElementaryReaction
+- kinetics:
+ T1: 90000.0
+ T2: 90000.0
+ T3: 30.0
+ a: 0.4
+ arrhigh:
+ A: 1020000000.0000001
+ Ea: 0.0
+ n: -0.4
+ type: Arrhenius
+ arrlow:
+ A: 3260000000000.0005
+ Ea: 0.0
+ n: -2.5
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.7
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ He: 0.7
+ type: Troe
+ products:
+ - HCCO
+ radicalchange: 0
+ reactants:
+ - CO
+ - CH
+ type: ElementaryReaction
+- kinetics:
+ A: 63.80000000000001
+ Ea: -2991.56
+ n: 1.51
+ type: Arrhenius
+ products:
+ - CO
+ - HCO
+ radicalchange: 0
+ reactants:
+ - CO2
+ - CH
+ type: ElementaryReaction
+- kinetics:
+ T1: 2811.0
+ T2: 9908.0
+ T3: 258.0
+ a: 0.405
+ arrhigh:
+ A: 21300000.000000004
+ Ea: 0.0
+ n: 0.32
+ type: Arrhenius
+ arrlow:
+ A: 1.3900000000000003e+22
+ Ea: 30961.600000000002
+ n: -5.04
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.7
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ He: 0.7
+ type: Troe
+ products:
+ - CH3
+ radicalchange: -2
+ reactants:
+ - H
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 80000000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - H
+ - CO
+ radicalchange: -2
+ reactants:
+ - O
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 28990000.000000004
+ Ea: -677.808
+ n: 0.12
+ type: Arrhenius
+ products:
+ - H
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - OH
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 0.8630000000000001
+ Ea: 28350.784
+ n: 2.02
+ type: Arrhenius
+ products:
+ - H2O
+ - CH
+ radicalchange: -2
+ reactants:
+ - OH
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 20000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2650000000000001
+ Ea: 30250.32
+ n: 2.0
+ type: Arrhenius
+ products:
+ - H
+ - CH3
+ radicalchange: 0
+ reactants:
+ - H2
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 2643000.0000000005
+ Ea: 4184.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - OH
+ - CO
+ radicalchange: 0
+ reactants:
+ - O2
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 1844000.0000000002
+ Ea: 4184.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - H
+ - CO2
+ radicalchange: 0
+ reactants:
+ - O2
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 1600000.0000000002
+ Ea: 4184.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O
+ - CH2O
+ radicalchange: 0
+ reactants:
+ - O2
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 1836000.0000000002
+ Ea: 4184.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - CO2
+ radicalchange: -2
+ reactants:
+ - O2
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 520000.00000000006
+ Ea: 4184.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - CO
+ radicalchange: -2
+ reactants:
+ - O2
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 50000000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - C2H
+ radicalchange: -2
+ reactants:
+ - C(T)
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 40000000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - CH
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 200000000.00000003
+ Ea: 45977.976
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - H
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 1600000000.0000002
+ Ea: 49973.696
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - H2CC
+ radicalchange: -4
+ reactants:
+ - CH2(T)
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 12000000.000000002
+ Ea: 1970.664
+ n: 0.0
+ type: Arrhenius
+ products:
+ - N2
+ - CH2(T)
+ radicalchange: 2
+ reactants:
+ - N2
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 9000000.000000002
+ Ea: 2510.4
+ n: 0.0
+ type: Arrhenius
+ products:
+ - Ar
+ - CH2(T)
+ radicalchange: 2
+ reactants:
+ - Ar
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 6620000.000000001
+ Ea: 3158.92
+ n: 0.0
+ type: Arrhenius
+ products:
+ - He
+ - CH2(T)
+ radicalchange: 2
+ reactants:
+ - He
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 30000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - CH
+ radicalchange: 0
+ reactants:
+ - H
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 30000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - H
+ - CO
+ radicalchange: 0
+ reactants:
+ - O
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 30000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - CH2O
+ radicalchange: 0
+ reactants:
+ - OH
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 82910000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - CH3
+ radicalchange: 2
+ reactants:
+ - H2
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 31300000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O2
+ - CH2(T)
+ radicalchange: 2
+ reactants:
+ - O2
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ T1: 47310.0
+ T2: 47110.0
+ T3: 943.0
+ a: 0.992
+ arrhigh:
+ A: 2940000.0000000005
+ Ea: -7937.048000000001
+ n: 0.053
+ type: Arrhenius
+ arrlow:
+ A: 1.6800000000000003e+29
+ Ea: 24170.968
+ n: -7.192
+ type: Arrhenius
+ efficiencies:
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ type: Troe
+ products:
+ - CH3OH
+ radicalchange: 0
+ reactants:
+ - H2O
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 15100000.000000002
+ Ea: -1803.304
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - CH2(T)
+ radicalchange: 2
+ reactants:
+ - H2O
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 6670000000000002.0
+ Ea: 13807.2
+ n: -3.134
+ type: Arrhenius
+ products:
+ - H2
+ - CH2O
+ radicalchange: 0
+ reactants:
+ - H2O
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 129000000.00000001
+ Ea: 0.0
+ n: -0.138
+ type: Arrhenius
+ products:
+ - OH
+ - CH3O
+ radicalchange: 2
+ reactants:
+ - H2O2
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 9000000.000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CH2(T)
+ radicalchange: 2
+ reactants:
+ - CO
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 13300000.000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO2
+ - CH2(T)
+ radicalchange: 2
+ reactants:
+ - CO2
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 6620000.000000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CH2O
+ radicalchange: 0
+ reactants:
+ - CO2
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ T1: 2755.0
+ T2: 6570.0
+ T3: 271.0
+ a: 0.782
+ arrhigh:
+ A: 191300000.00000003
+ Ea: -594.128
+ n: -0.033
+ type: Arrhenius
+ arrlow:
+ A: 4.190000000000001e+22
+ Ea: 25639.552
+ n: -5.533
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.79
+ C2H6: 3.0
+ CH2O: 2.84
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ He: 0.7
+ type: Troe
+ products:
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - H
+ - HCO
+ type: ElementaryReaction
+- kinetics:
+ T1: 1540.0
+ T2: 10300.0
+ T3: 197.0
+ a: 0.932
+ arrhigh:
+ A: 37000000000000.0
+ Ea: 301147.58400000003
+ n: 0.0
+ type: Arrhenius
+ arrlow:
+ A: 4.400000000000001e+32
+ Ea: 393296.0
+ n: -6.1
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.7
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ He: 0.7
+ type: Troe
+ products:
+ - H2
+ - CO
+ radicalchange: 0
+ reactants:
+ - CH2O
+ type: ElementaryReaction
+- kinetics:
+ A: 71.49000000000001
+ Ea: 11472.528
+ n: 1.9
+ type: Arrhenius
+ products:
+ - H2
+ - HCO
+ radicalchange: 0
+ reactants:
+ - H
+ - CH2O
+ type: ElementaryReaction
+- kinetics:
+ A: 424400.00000000006
+ Ea: 11556.208
+ n: 0.57
+ type: Arrhenius
+ products:
+ - OH
+ - HCO
+ radicalchange: 0
+ reactants:
+ - O
+ - CH2O
+ type: ElementaryReaction
+- kinetics:
+ A: 83.38000000000001
+ Ea: -4414.12
+ n: 1.63
+ type: Arrhenius
+ products:
+ - H2O
+ - HCO
+ radicalchange: 0
+ reactants:
+ - OH
+ - CH2O
+ type: ElementaryReaction
+- kinetics:
+ A: 0.32970000000000005
+ Ea: 152548.64
+ n: 2.5
+ type: Arrhenius
+ products:
+ - HO2
+ - HCO
+ radicalchange: 2
+ reactants:
+ - O2
+ - CH2O
+ type: ElementaryReaction
+- kinetics:
+ A: 0.07111
+ Ea: 42718.64
+ n: 2.5
+ type: Arrhenius
+ products:
+ - H2O2
+ - HCO
+ radicalchange: 0
+ reactants:
+ - HO2
+ - CH2O
+ type: ElementaryReaction
+- kinetics:
+ A: 96400000.00000001
+ Ea: -2163.128
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - CH2CO
+ radicalchange: 0
+ reactants:
+ - CH
+ - CH2O
+ type: ElementaryReaction
+- kinetics:
+ A: 7.400000000000001e-08
+ Ea: 4686.08
+ n: 4.21
+ type: Arrhenius
+ products:
+ - HCO
+ - CH3
+ radicalchange: 0
+ reactants:
+ - CH2(T)
+ - CH2O
+ type: ElementaryReaction
+- kinetics:
+ A: 13300000.000000002
+ Ea: -2301.2000000000003
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HCO
+ - CH3
+ radicalchange: 2
+ reactants:
+ - CH2(S)
+ - CH2O
+ type: ElementaryReaction
+- kinetics:
+ A: 0.005400000000000001
+ Ea: 24526.608
+ n: 2.81
+ type: Arrhenius
+ products:
+ - HCO
+ - C2H2
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 0.005400000000000001
+ Ea: 24526.608
+ n: 2.81
+ type: Arrhenius
+ products:
+ - HCO
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ T1: 33.1
+ T2: 90000.0
+ T3: 1801.0
+ a: 0.124
+ arrhigh:
+ A: 180100000.00000003
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ arrlow:
+ A: 7930000000000.002
+ Ea: 0.0
+ n: -2.17
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.36
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 0.89
+ CO2: 2.0
+ H2O: 3.42
+ He: 0.42
+ N2: 0.59
+ O2: 0.59
+ type: Troe
+ products:
+ - CH4
+ radicalchange: -2
+ reactants:
+ - H
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 57220000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - O
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 23840000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - H2
+ - CO
+ radicalchange: -2
+ reactants:
+ - O
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ T1: 1675.0
+ T2: 4530.0
+ T3: 156.0
+ a: 0.1855
+ arrhigh:
+ A: 62100000.00000001
+ Ea: -138.072
+ n: -0.018
+ type: Arrhenius
+ arrlow:
+ A: 7.240000000000001e+24
+ Ea: 13497.584
+ n: -6.0
+ type: Arrhenius
+ efficiencies:
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ type: Troe
+ products:
+ - CH3OH
+ radicalchange: -2
+ reactants:
+ - OH
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 0.044640000000000006
+ Ea: 16727.632
+ n: 2.57
+ type: Arrhenius
+ products:
+ - H2O
+ - CH2(T)
+ radicalchange: 0
+ reactants:
+ - OH
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 7810000000.000001
+ Ea: 2284.464
+ n: -0.91
+ type: Arrhenius
+ products:
+ - H2O
+ - CH2(S)
+ radicalchange: -2
+ reactants:
+ - OH
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 2735.0000000000005
+ Ea: -9108.568000000001
+ n: 0.734
+ type: Arrhenius
+ products:
+ - H2
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - OH
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 0.1269
+ Ea: -12644.048
+ n: 2.228
+ type: Arrhenius
+ products:
+ - O2
+ - CH4
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 8821000.000000002
+ Ea: -2468.56
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - CH3O
+ radicalchange: 0
+ reactants:
+ - HO2
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 8104000.000000001
+ Ea: 118394.648
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O
+ - CH3O
+ radicalchange: 2
+ reactants:
+ - O2
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 9.977000000000002e-05
+ Ea: 40869.312
+ n: 2.86
+ type: Arrhenius
+ products:
+ - OH
+ - CH2O
+ radicalchange: 0
+ reactants:
+ - O2
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 50000000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - C(T)
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 30620000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - C2H3
+ radicalchange: 0
+ reactants:
+ - CH
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 98240000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 14000000.000000002
+ Ea: -2079.448
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ T1: 1038.0
+ T2: 4970.0
+ T3: 151.0
+ a: 0.5325
+ arrhigh:
+ A: 18440000000.000004
+ Ea: 2594.08
+ n: -0.97
+ type: Arrhenius
+ arrlow:
+ A: 1.7700000000000005e+38
+ Ea: 26024.48
+ n: -9.67
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.69
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 1.99
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ He: 0.7
+ type: Troe
+ products:
+ - C2H6
+ radicalchange: -2
+ reactants:
+ - CH3
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 7621000.000000001
+ Ea: 44350.4
+ n: 0.1
+ type: Arrhenius
+ products:
+ - H
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - CH3
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 5300000.000000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CH4
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 3.2130000000000006e-05
+ Ea: 18033.04
+ n: 3.36
+ type: Arrhenius
+ products:
+ - HCO
+ - CH4
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ T1: 1000.0
+ T2: 2339.0
+ T3: 28.0
+ a: 0.341
+ arrhigh:
+ A: 11300000000.0
+ Ea: 100729.8
+ n: 1.21
+ type: Arrhenius
+ arrlow:
+ A: 60200000000.00001
+ Ea: 75412.416
+ n: -0.547
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.85
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2: 2.0
+ H2O: 6.0
+ He: 0.67
+ type: Troe
+ products:
+ - H
+ - CH2O
+ radicalchange: 0
+ reactants:
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ T1: 41490.0
+ T2: 3980.0
+ T3: 37050.0
+ a: 0.684
+ arrhigh:
+ A: 244000.00000000003
+ Ea: 0.0
+ n: 0.76
+ type: Arrhenius
+ arrlow:
+ A: 6.700000000000002e+28
+ Ea: 38396.568
+ n: -7.38
+ type: Arrhenius
+ efficiencies:
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ type: Troe
+ products:
+ - CH3OH
+ radicalchange: -2
+ reactants:
+ - H
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 12.900000000000002
+ Ea: -2941.3520000000003
+ n: 1.82
+ type: Arrhenius
+ products:
+ - H
+ - CH2OH
+ radicalchange: 0
+ reactants:
+ - H
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 37900000.00000001
+ Ea: 2493.664
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - H
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 388000000.00000006
+ Ea: -108.784
+ n: -0.264
+ type: Arrhenius
+ products:
+ - OH
+ - CH3
+ radicalchange: 0
+ reactants:
+ - H
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 197000.00000000003
+ Ea: 1016.712
+ n: 0.414
+ type: Arrhenius
+ products:
+ - H2O
+ - CH2(S)
+ radicalchange: -2
+ reactants:
+ - H
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 3780000.0000000005
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - O
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 18100000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - OH
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 63200.00000000001
+ Ea: 10890.952000000001
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HO2
+ - CH2O
+ radicalchange: 0
+ reactants:
+ - O2
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 24000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH4
+ radicalchange: -2
+ reactants:
+ - CH3
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 6000000.000000001
+ Ea: 46024.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO2
+ - CH3
+ radicalchange: 0
+ reactants:
+ - CO
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ T1: 600.0
+ T2: 2780.0
+ T3: 50.0
+ a: 0.001
+ arrhigh:
+ A: 73700000000.0
+ Ea: 165602.72
+ n: 0.811
+ type: Arrhenius
+ arrlow:
+ A: 30100000.000000004
+ Ea: 72090.32
+ n: 0.184
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.85
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2: 2.0
+ H2O: 5.97
+ He: 0.67
+ type: Troe
+ products:
+ - H
+ - CH2O
+ radicalchange: 0
+ reactants:
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ T1: 41490.0
+ T2: 3980.0
+ T3: 37050.0
+ a: 0.684
+ arrhigh:
+ A: 66700.00000000001
+ Ea: 0.0
+ n: 0.96
+ type: Arrhenius
+ arrlow:
+ A: 1.3400000000000004e+29
+ Ea: 38396.568
+ n: -7.38
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.7
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ He: 0.7
+ type: Troe
+ products:
+ - CH3OH
+ radicalchange: -2
+ reactants:
+ - H
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 24400000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - H
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 20060000.000000004
+ Ea: -1008.344
+ n: 0.198
+ type: Arrhenius
+ products:
+ - OH
+ - CH3
+ radicalchange: 0
+ reactants:
+ - H
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 128000.00000000001
+ Ea: 899.5600000000001
+ n: 0.516
+ type: Arrhenius
+ products:
+ - H2O
+ - CH2(S)
+ radicalchange: -2
+ reactants:
+ - H
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 90300000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - O
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 24100000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - OH
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 72980000.00000001
+ Ea: 15631.424
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HO2
+ - CH2O
+ radicalchange: 0
+ reactants:
+ - O2
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 24000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH4
+ radicalchange: -2
+ reactants:
+ - CH3
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 0.4781000000000001
+ Ea: 40116.192
+ n: 2.5
+ type: Arrhenius
+ products:
+ - H2
+ - CH3
+ radicalchange: 0
+ reactants:
+ - H
+ - CH4
+ type: ElementaryReaction
+- kinetics:
+ A: 678.6000000000001
+ Ea: 35501.24
+ n: 1.56
+ type: Arrhenius
+ products:
+ - OH
+ - CH3
+ radicalchange: 0
+ reactants:
+ - O
+ - CH4
+ type: ElementaryReaction
+- kinetics:
+ A: 0.9839000000000002
+ Ea: 10234.064
+ n: 2.182
+ type: Arrhenius
+ products:
+ - H2O
+ - CH3
+ radicalchange: 0
+ reactants:
+ - OH
+ - CH4
+ type: ElementaryReaction
+- kinetics:
+ A: 0.04778000000000001
+ Ea: 87864.0
+ n: 2.5
+ type: Arrhenius
+ products:
+ - H2O2
+ - CH3
+ radicalchange: 0
+ reactants:
+ - HO2
+ - CH4
+ type: ElementaryReaction
+- kinetics:
+ A: 30000000.000000004
+ Ea: -1661.048
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - CH
+ - CH4
+ type: ElementaryReaction
+- kinetics:
+ A: 2.4830000000000005
+ Ea: 34601.68
+ n: 2.0
+ type: Arrhenius
+ products:
+ - CH3
+ - CH3
+ radicalchange: 0
+ reactants:
+ - CH2(T)
+ - CH4
+ type: ElementaryReaction
+- kinetics:
+ A: 18670000.000000004
+ Ea: -2079.448
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3
+ - CH3
+ radicalchange: 2
+ reactants:
+ - CH2(S)
+ - CH4
+ type: ElementaryReaction
+- kinetics:
+ A: 13000000.000000002
+ Ea: 2510.4
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3
+ - C2H2
+ radicalchange: 0
+ reactants:
+ - CH4
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 1.5500000000000003
+ Ea: 24735.808
+ n: 2.351
+ type: Arrhenius
+ products:
+ - H2
+ - CH2OH
+ radicalchange: 0
+ reactants:
+ - H
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 5.490000000000001
+ Ea: 46584.656
+ n: 2.147
+ type: Arrhenius
+ products:
+ - H2
+ - CH3O
+ radicalchange: 0
+ reactants:
+ - H
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 24700000.000000004
+ Ea: 22200.304
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - CH2OH
+ radicalchange: 0
+ reactants:
+ - O
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 8200000.000000001
+ Ea: 37823.36
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - CH3O
+ radicalchange: 0
+ reactants:
+ - O
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 0.14200000000000002
+ Ea: -4038.3968000000004
+ n: 2.37
+ type: Arrhenius
+ products:
+ - H2O
+ - CH2OH
+ radicalchange: 0
+ reactants:
+ - OH
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 0.016000000000000004
+ Ea: 223.00719999999998
+ n: 2.7
+ type: Arrhenius
+ products:
+ - H2O
+ - CH3O
+ radicalchange: 0
+ reactants:
+ - OH
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 0.35800000000000004
+ Ea: 178907.84
+ n: 2.27
+ type: Arrhenius
+ products:
+ - HO2
+ - CH2OH
+ radicalchange: 2
+ reactants:
+ - O2
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 2.28e-11
+ Ea: 42731.192
+ n: 5.06
+ type: Arrhenius
+ products:
+ - H2O2
+ - CH2OH
+ radicalchange: 0
+ reactants:
+ - HO2
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 3.340000000000001e-08
+ Ea: 67918.872
+ n: 4.12
+ type: Arrhenius
+ products:
+ - H2O2
+ - CH3O
+ radicalchange: 0
+ reactants:
+ - HO2
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 9040000000000.002
+ Ea: 0.0
+ n: -1.93
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH3
+ radicalchange: 0
+ reactants:
+ - CH
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 3.2000000000000005e-05
+ Ea: 30020.2
+ n: 3.2
+ type: Arrhenius
+ products:
+ - CH3
+ - CH2OH
+ radicalchange: 0
+ reactants:
+ - CH2(T)
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 1.4500000000000002e-05
+ Ea: 29036.960000000003
+ n: 3.1
+ type: Arrhenius
+ products:
+ - CH3
+ - CH3O
+ radicalchange: 0
+ reactants:
+ - CH2(T)
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 7000000.000000001
+ Ea: -2301.2000000000003
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3
+ - CH3O
+ radicalchange: 2
+ reactants:
+ - CH2(S)
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 20000000.000000004
+ Ea: -2301.2000000000003
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3
+ - CH2OH
+ radicalchange: 2
+ reactants:
+ - CH2(S)
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 0.0006650000000000001
+ Ea: 36484.48
+ n: 3.03
+ type: Arrhenius
+ products:
+ - CH2OH
+ - CH4
+ radicalchange: 0
+ reactants:
+ - CH3
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 0.021500000000000005
+ Ea: 36442.64
+ n: 2.27
+ type: Arrhenius
+ products:
+ - CH3O
+ - CH4
+ radicalchange: 0
+ reactants:
+ - CH3
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 6000000.000000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2OH
+ - C2H2
+ radicalchange: 0
+ reactants:
+ - CH3OH
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 1200000.0000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3O
+ - C2H2
+ radicalchange: 0
+ reactants:
+ - CH3OH
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 3.2000000000000005e-05
+ Ea: 30020.2
+ n: 3.2
+ type: Arrhenius
+ products:
+ - CH2OH
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - CH3OH
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 1.4500000000000002e-05
+ Ea: 29036.960000000003
+ n: 3.1
+ type: Arrhenius
+ products:
+ - CH3O
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - CH3OH
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ T1: 1315.0
+ T2: 5566.0
+ T3: 132.0
+ a: 0.646
+ arrhigh:
+ A: 22500000.000000004
+ Ea: 0.0
+ n: 0.32
+ type: Arrhenius
+ arrlow:
+ A: 3.750000000000001e+21
+ Ea: 7949.6
+ n: -4.8
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.7
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ He: 0.7
+ type: Troe
+ products:
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - H
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 54000000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CH
+ radicalchange: -2
+ reactants:
+ - O
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 20000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - HCCO
+ radicalchange: 0
+ reactants:
+ - OH
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 2.1100000000000003
+ Ea: 3690.288
+ n: 2.32
+ type: Arrhenius
+ products:
+ - H
+ - C2H2
+ radicalchange: 0
+ reactants:
+ - H2
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 163000000.00000003
+ Ea: 0.0
+ n: -0.35
+ type: Arrhenius
+ products:
+ - CO
+ - HCO
+ radicalchange: 0
+ reactants:
+ - O2
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 132000000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CH2(S)
+ radicalchange: -2
+ reactants:
+ - H
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 173000000.00000003
+ Ea: 0.0
+ n: -0.112
+ type: Arrhenius
+ products:
+ - H
+ - CO
+ - CO
+ radicalchange: -2
+ reactants:
+ - O
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 29500000.000000004
+ Ea: 4656.792
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO2
+ - CH
+ radicalchange: -2
+ reactants:
+ - O
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 1567000.0000000002
+ Ea: 3573.136
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - CO
+ - CO
+ radicalchange: 0
+ reactants:
+ - O2
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 50000000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - CH
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 30000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - C2H3
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 10000000.000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CO
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - HCCO
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ arrhigh:
+ A: 800000000000000.0
+ Ea: 212338.0
+ n: -0.52
+ type: Arrhenius
+ arrlow:
+ A: 2450000000.0000005
+ Ea: 207944.80000000002
+ n: -0.64
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.69
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ He: 0.7
+ type: Lindemann
+ products:
+ - H2CC
+ radicalchange: 0
+ reactants:
+ - C2H2
+ type: ElementaryReaction
+- kinetics:
+ T1: 1043.0
+ T2: 2341.0
+ T3: 10.7
+ a: 0.215
+ arrhigh:
+ A: 554.0000000000001
+ Ea: 8769.664
+ n: 1.64
+ type: Arrhenius
+ arrlow:
+ A: 3630000000000000.5
+ Ea: 3543.848
+ n: -3.38
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.7
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ He: 0.7
+ type: Troe
+ products:
+ - C2H3
+ radicalchange: 0
+ reactants:
+ - H
+ - C2H2
+ type: ElementaryReaction
+- kinetics:
+ A: 867.9000000000001
+ Ea: 9229.904
+ n: 1.4
+ type: Arrhenius
+ products:
+ - H
+ - HCCO
+ radicalchange: 0
+ reactants:
+ - O
+ - C2H2
+ type: ElementaryReaction
+- kinetics:
+ A: 230.40000000000003
+ Ea: 9229.904
+ n: 1.4
+ type: Arrhenius
+ products:
+ - CO
+ - CH2(T)
+ radicalchange: 0
+ reactants:
+ - O
+ - C2H2
+ type: ElementaryReaction
+- kinetics:
+ A: 8.670000000000001e-07
+ Ea: -9916.08
+ n: 3.566
+ type: Arrhenius
+ products:
+ - H
+ - CH2CO
+ radicalchange: 0
+ reactants:
+ - OH
+ - C2H2
+ type: ElementaryReaction
+- kinetics:
+ A: 2.6300000000000003
+ Ea: 71379.04000000001
+ n: 2.14
+ type: Arrhenius
+ products:
+ - H2O
+ - C2H
+ radicalchange: 0
+ reactants:
+ - OH
+ - C2H2
+ type: ElementaryReaction
+- kinetics:
+ A: 0.6140000000000001
+ Ea: -3058.504
+ n: 1.62
+ type: Arrhenius
+ products:
+ - CO
+ - CH3
+ radicalchange: 0
+ reactants:
+ - OH
+ - C2H2
+ type: ElementaryReaction
+- kinetics:
+ A: 50000000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - C2H2
+ radicalchange: 0
+ reactants:
+ - H
+ - H2CC
+ type: ElementaryReaction
+- kinetics:
+ A: 20000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - CH2CO
+ radicalchange: 0
+ reactants:
+ - OH
+ - H2CC
+ type: ElementaryReaction
+- kinetics:
+ A: 11240000.000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HCO
+ - HCO
+ radicalchange: 2
+ reactants:
+ - O2
+ - H2CC
+ type: ElementaryReaction
+- kinetics:
+ T1: 1226.0
+ T2: 5185.0
+ T3: 275.0
+ a: 0.591
+ arrhigh:
+ A: 810000.0000000001
+ Ea: 18869.84
+ n: 0.5
+ type: Arrhenius
+ arrlow:
+ A: 2.6900000000000005e+21
+ Ea: 29685.48
+ n: -5.11
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.7
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ He: 0.7
+ type: Troe
+ products:
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - CO
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 42.00000000000001
+ Ea: 49580.4
+ n: 1.9
+ type: Arrhenius
+ products:
+ - H2
+ - HCCO
+ radicalchange: 0
+ reactants:
+ - H
+ - CH2CO
+ type: ElementaryReaction
+- kinetics:
+ A: 767.6000000000001
+ Ea: 11631.52
+ n: 1.45
+ type: Arrhenius
+ products:
+ - CO
+ - CH3
+ radicalchange: 0
+ reactants:
+ - H
+ - CH2CO
+ type: ElementaryReaction
+- kinetics:
+ A: 10000000.000000002
+ Ea: 43095.200000000004
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - HCCO
+ radicalchange: 0
+ reactants:
+ - O
+ - CH2CO
+ type: ElementaryReaction
+- kinetics:
+ A: 1080000.0000000002
+ Ea: 5652.584
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO2
+ - CH2(T)
+ radicalchange: 0
+ reactants:
+ - O
+ - CH2CO
+ type: ElementaryReaction
+- kinetics:
+ A: 361000.00000000006
+ Ea: 5652.584
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HCO
+ - HCO
+ radicalchange: 0
+ reactants:
+ - O
+ - CH2CO
+ type: ElementaryReaction
+- kinetics:
+ A: 361000.00000000006
+ Ea: 5652.584
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - O
+ - CH2CO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.011200000000000002
+ Ea: 9288.48
+ n: 2.74
+ type: Arrhenius
+ products:
+ - H2O
+ - HCCO
+ radicalchange: 0
+ reactants:
+ - OH
+ - CH2CO
+ type: ElementaryReaction
+- kinetics:
+ A: 680000.0000000001
+ Ea: -4238.392
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO2
+ - CH3
+ radicalchange: 0
+ reactants:
+ - OH
+ - CH2CO
+ type: ElementaryReaction
+- kinetics:
+ A: 1010000.0000000001
+ Ea: -4238.392
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CH2OH
+ radicalchange: 0
+ reactants:
+ - OH
+ - CH2CO
+ type: ElementaryReaction
+- kinetics:
+ A: 145000000.00000003
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - C2H3
+ radicalchange: 0
+ reactants:
+ - CH
+ - CH2CO
+ type: ElementaryReaction
+- kinetics:
+ T1: 2663.0
+ T2: 6095.0
+ T3: 207.5
+ a: 0.782
+ arrhigh:
+ A: 38800000.00000001
+ Ea: 0.0
+ n: 0.2
+ type: Arrhenius
+ arrlow:
+ A: 1.4000000000000003e+18
+ Ea: 13890.880000000001
+ n: -3.86
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.7
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ He: 0.7
+ type: Troe
+ products:
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - H
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 1210000.0000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - H
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 48930000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - H2CC
+ radicalchange: -2
+ reactants:
+ - H
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 30100000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - O
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 21000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - OH
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 6000000.000000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HCO
+ - CH3
+ radicalchange: 0
+ reactants:
+ - OH
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 3000000.0000000005
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - CH3CO
+ radicalchange: 0
+ reactants:
+ - OH
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 3936000000.0000005
+ Ea: 2426.7200000000003
+ n: -0.959
+ type: Arrhenius
+ products:
+ - HCO
+ - CH2O
+ radicalchange: 0
+ reactants:
+ - O2
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 1849.0000000000002
+ Ea: 945.5840000000001
+ n: 0.923
+ type: Arrhenius
+ products:
+ - O
+ - CH2CHO
+ radicalchange: 2
+ reactants:
+ - O2
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 4.4000000000000006e-05
+ Ea: 778.224
+ n: 2.95
+ type: Arrhenius
+ products:
+ - HO2
+ - C2H2
+ radicalchange: 0
+ reactants:
+ - O2
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 9000000.000000002
+ Ea: -3200.76
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH4
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - CH3
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ T1: 50000.0
+ T2: 34204.0
+ T3: 100.0
+ a: 0.796
+ arrhigh:
+ A: 1430000000000000.0
+ Ea: 190815.50400000002
+ n: -0.15
+ type: Arrhenius
+ arrlow:
+ A: 2.4400000000000006e+23
+ Ea: 182326.168
+ n: -3.79
+ type: Arrhenius
+ efficiencies:
+ C2H2: 3.0
+ C2H4: 3.0
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2: 2.0
+ H2O: 6.0
+ type: Troe
+ products:
+ - H
+ - CH2CO
+ radicalchange: 0
+ reactants:
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ T1: 2032.0
+ T2: 111702.0
+ T3: 199.0
+ a: 0.211
+ arrhigh:
+ A: 2930000000000.0
+ Ea: 168723.984
+ n: 0.29
+ type: Arrhenius
+ arrlow:
+ A: 2.3400000000000003e+21
+ Ea: 139933.88
+ n: -3.18
+ type: Arrhenius
+ efficiencies:
+ C2H2: 3.0
+ C2H4: 3.0
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2: 2.0
+ H2O: 6.0
+ type: Troe
+ products:
+ - CO
+ - CH3
+ radicalchange: 0
+ reactants:
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 22000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HCO
+ - CH3
+ radicalchange: 0
+ reactants:
+ - H
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 11000000.000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - H
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 22000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - CH3CO
+ radicalchange: 0
+ reactants:
+ - H
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 158000000.00000003
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - CO2
+ - CH2(T)
+ radicalchange: 0
+ reactants:
+ - O
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 12000000.000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - OH
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 30100000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HCO
+ - CH2OH
+ radicalchange: 0
+ reactants:
+ - OH
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 23000.000000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - CO
+ - CH2O
+ radicalchange: 0
+ reactants:
+ - O2
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ T1: 50000.0
+ T2: 16935.0
+ T3: 122.0
+ a: 0.36
+ arrhigh:
+ A: 1070000000000.0
+ Ea: 70688.68000000001
+ n: 0.63
+ type: Arrhenius
+ arrlow:
+ A: 5650000000000.001
+ Ea: 61023.64
+ n: -0.97
+ type: Arrhenius
+ efficiencies:
+ C2H2: 3.0
+ C2H4: 3.0
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2: 2.0
+ H2O: 6.0
+ type: Troe
+ products:
+ - CO
+ - CH3
+ radicalchange: 0
+ reactants:
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ T1: 2900.0
+ T2: 5132.0
+ T3: 2900.0
+ a: 1.0
+ arrhigh:
+ A: 96000000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ arrlow:
+ A: 3.850000000000001e+32
+ Ea: 23012.0
+ n: -8.569
+ type: Arrhenius
+ efficiencies:
+ C2H2: 3.0
+ C2H4: 3.0
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2: 2.0
+ H2O: 6.0
+ type: Troe
+ products:
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - H
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 96000000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HCO
+ - CH3
+ radicalchange: 0
+ reactants:
+ - H
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 52700000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - O
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 158000000.00000003
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO2
+ - CH3
+ radicalchange: -2
+ reactants:
+ - O
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 12000000.000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - OH
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 30000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - CO
+ - CH3
+ radicalchange: 0
+ reactants:
+ - OH
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 30000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - CO2
+ - CH3
+ radicalchange: 0
+ reactants:
+ - HO2
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 23000.000000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HO2
+ - CH2CO
+ radicalchange: 0
+ reactants:
+ - O2
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 6080000.000000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH4
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - CH3
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ arrhigh:
+ A: 5.44e+21
+ Ea: 361346.976
+ n: -1.74
+ type: Arrhenius
+ arrlow:
+ A: 2.2900000000000006e+52
+ Ea: 401337.64800000004
+ n: -11.3
+ type: Arrhenius
+ efficiencies:
+ C2H2: 3.0
+ C2H4: 3.0
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2: 2.0
+ H2O: 6.0
+ type: Lindemann
+ products:
+ - CO
+ - CH4
+ radicalchange: 0
+ reactants:
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ arrhigh:
+ A: 2.18e+22
+ Ea: 361346.976
+ n: -1.74
+ type: Arrhenius
+ arrlow:
+ A: 9.150000000000002e+52
+ Ea: 401337.64800000004
+ n: -11.3
+ type: Arrhenius
+ efficiencies:
+ C2H2: 3.0
+ C2H4: 3.0
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2: 2.0
+ H2O: 6.0
+ type: Lindemann
+ products:
+ - HCO
+ - CH3
+ radicalchange: 2
+ reactants:
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 2050.0000000000005
+ Ea: 10062.52
+ n: 1.16
+ type: Arrhenius
+ products:
+ - H2
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - H
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 2050.0000000000005
+ Ea: 10062.52
+ n: 1.16
+ type: Arrhenius
+ products:
+ - H2
+ - CH3CO
+ radicalchange: 0
+ reactants:
+ - H
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 2920000.0000000005
+ Ea: 7564.6720000000005
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - O
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 2920000.0000000005
+ Ea: 7564.6720000000005
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - CH3CO
+ radicalchange: 0
+ reactants:
+ - O
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 269.00000000000006
+ Ea: -6585.616
+ n: 1.35
+ type: Arrhenius
+ products:
+ - H2O
+ - CH3CO
+ radicalchange: 0
+ reactants:
+ - OH
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.12000000000000002
+ Ea: 157151.04
+ n: 2.5
+ type: Arrhenius
+ products:
+ - HO2
+ - CH3CO
+ radicalchange: 2
+ reactants:
+ - O2
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.04100000000000001
+ Ea: 42676.8
+ n: 2.5
+ type: Arrhenius
+ products:
+ - H2O2
+ - CH3CO
+ radicalchange: 0
+ reactants:
+ - HO2
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 2.7200000000000006
+ Ea: 24769.280000000002
+ n: 1.77
+ type: Arrhenius
+ products:
+ - CH4
+ - CH3CO
+ radicalchange: 0
+ reactants:
+ - CH3
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ arrhigh:
+ A: 3985000000000000.0
+ Ea: 364259.04000000004
+ n: 0.0
+ type: Arrhenius
+ arrlow:
+ A: 37100000000.00001
+ Ea: 283742.14400000003
+ n: 0.0
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.7
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.01
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ He: 0.7
+ type: Lindemann
+ products:
+ - H2
+ - H2CC
+ radicalchange: 0
+ reactants:
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ T1: 299.0
+ T2: 152.4
+ T3: -9147.0
+ a: 1.569
+ arrhigh:
+ A: 1232.0000000000002
+ Ea: 5669.320000000001
+ n: 1.463
+ type: Arrhenius
+ arrlow:
+ A: 2.9000000000000007e+27
+ Ea: 24137.496
+ n: -6.642
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.7
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 4.92
+ He: 0.7
+ N2: 0.86
+ type: Troe
+ products:
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - H
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ A: 0.00022010000000000004
+ Ea: 47153.68
+ n: 3.62
+ type: Arrhenius
+ products:
+ - H2
+ - C2H3
+ radicalchange: 0
+ reactants:
+ - H
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ A: 8.355000000000002
+ Ea: 765.672
+ n: 1.88
+ type: Arrhenius
+ products:
+ - HCO
+ - CH3
+ radicalchange: 0
+ reactants:
+ - O
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ A: 3700.0000000000005
+ Ea: 3510.376
+ n: 0.907
+ type: Arrhenius
+ products:
+ - H
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - O
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ A: 0.014000000000000002
+ Ea: 1920.4560000000001
+ n: 2.62
+ type: Arrhenius
+ products:
+ - CH2(T)
+ - CH2O
+ radicalchange: 0
+ reactants:
+ - O
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ A: 0.021440000000000004
+ Ea: 9271.744
+ n: 2.745
+ type: Arrhenius
+ products:
+ - H2O
+ - C2H3
+ radicalchange: 0
+ reactants:
+ - OH
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ A: 0.17800000000000002
+ Ea: 8619.04
+ n: 1.68
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH3
+ radicalchange: 0
+ reactants:
+ - OH
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ arrs:
+ - A: 2.3800000000000005e-08
+ Ea: 7209.032
+ n: 3.91
+ type: Arrhenius
+ - A: 0.31900000000000006
+ Ea: 21991.104
+ n: 2.19
+ type: Arrhenius
+ type: MultiArrhenius
+ products:
+ - H
+ - CH3CHO
+ radicalchange: 0
+ reactants:
+ - OH
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ A: 60.20000000000001
+ Ea: 69579.92
+ n: 1.56
+ type: Arrhenius
+ products:
+ - CH4
+ - C2H3
+ radicalchange: 0
+ reactants:
+ - CH3
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ A: 71000000.00000001
+ Ea: 251081.84
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HO2
+ - C2H3
+ radicalchange: 2
+ reactants:
+ - O2
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ T1: 2219.0
+ T2: 6882.0
+ T3: 125.0
+ a: 0.842
+ arrhigh:
+ A: 521000000000.00006
+ Ea: 6610.72
+ n: -0.99
+ type: Arrhenius
+ arrlow:
+ A: 1.9900000000000005e+29
+ Ea: 27970.04
+ n: -7.08
+ type: Arrhenius
+ efficiencies:
+ Ar: 0.7
+ C2H6: 3.0
+ CH2O: 2.5
+ CH3OH: 3.0
+ CH4: 2.0
+ CO: 1.5
+ CO2: 2.0
+ H2O: 6.0
+ He: 0.7
+ type: Troe
+ products:
+ - C2H6
+ radicalchange: -2
+ reactants:
+ - H
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 1810000.0000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - H
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 44200000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH3
+ radicalchange: -2
+ reactants:
+ - O
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 58900000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - O
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 29400000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - O
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 13.550000000000002
+ Ea: -8263.4
+ n: 1.09
+ type: Arrhenius
+ products:
+ - HO2
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - O2
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 900000.0000000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH4
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - CH3
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 0.0055000000000000005
+ Ea: 24518.24
+ n: 2.81
+ type: Arrhenius
+ products:
+ - HCO
+ - C2H6
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 3.2000000000000005e-05
+ Ea: 30020.2
+ n: 3.2
+ type: Arrhenius
+ products:
+ - CH2OH
+ - C2H6
+ radicalchange: 0
+ reactants:
+ - CH3OH
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 113.30000000000003
+ Ea: 31505.52
+ n: 1.9
+ type: Arrhenius
+ products:
+ - H2
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - H
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 0.17630000000000004
+ Ea: 24279.752
+ n: 2.8
+ type: Arrhenius
+ products:
+ - OH
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - O
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 9.463000000000001
+ Ea: 4158.896
+ n: 2.0
+ type: Arrhenius
+ products:
+ - H2O
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - OH
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 107700000.00000001
+ Ea: -1096.208
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - CH
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 33000000.000000004
+ Ea: -2761.44
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3
+ - C2H5
+ radicalchange: 2
+ reactants:
+ - CH2(S)
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ arrs:
+ - A: 56000.00000000001
+ Ea: 39413.28
+ n: 0.0
+ type: Arrhenius
+ - A: 829900000.0000001
+ Ea: 93135.84
+ n: 0.0
+ type: Arrhenius
+ type: MultiArrhenius
+ products:
+ - CH4
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - CH3
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 0.7290000000000001
+ Ea: 205685.44
+ n: 2.5
+ type: Arrhenius
+ products:
+ - HO2
+ - C2H5
+ radicalchange: 2
+ reactants:
+ - O2
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 0.11000000000000001
+ Ea: 70500.40000000001
+ n: 2.5
+ type: Arrhenius
+ products:
+ - H2O2
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - HO2
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 2620427.4460476893
+ Ea: -1481.47072
+ n: 0.189
+ type: Arrhenius
+ products:
+ - propane
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 71881.89755227404
+ Ea: -5085.763573333333
+ n: 0.444
+ type: Arrhenius
+ products:
+ - propane
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 1230000000.0000002
+ Ea: 85.772
+ n: -0.562
+ type: Arrhenius
+ products:
+ - propane
+ radicalchange: -2
+ reactants:
+ - CH3
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 20000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - propane
+ radicalchange: -2
+ reactants:
+ - H
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 28000000.000000004
+ Ea: 206292.45731268908
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HO2
+ - C[CH]C
+ radicalchange: 2
+ reactants:
+ - O2
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 2085.5506342671106
+ Ea: -8255.252008322843
+ n: 1.0907744103150863
+ type: Arrhenius
+ products:
+ - CH3O
+ radicalchange: -2
+ reactants:
+ - O
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 25600.0
+ Ea: 138490.0
+ n: 2.36
+ type: Arrhenius
+ products:
+ - CH3O
+ radicalchange: 0
+ reactants:
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 11386000.0
+ Ea: 0.0
+ n: 0.308956
+ type: Arrhenius
+ products:
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - H
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 71881.89755227404
+ Ea: -5085.763573333333
+ n: 0.444
+ type: Arrhenius
+ products:
+ - CH4
+ radicalchange: 0
+ reactants:
+ - H2
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 1746951.6306984595
+ Ea: -1481.47072
+ n: 0.189
+ type: Arrhenius
+ products:
+ - C2H6
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CH4
+ type: ElementaryReaction
+- kinetics:
+ A: 2236248.8397104032
+ Ea: -1721.9245489203822
+ n: 0.36813991668347706
+ type: Arrhenius
+ products:
+ - C2H5
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 230.04581637800004
+ Ea: 10992.0
+ n: 1.61
+ type: Arrhenius
+ products:
+ - CH3CO
+ radicalchange: 0
+ reactants:
+ - H
+ - CH2CO
+ type: ElementaryReaction
+- kinetics:
+ A: 17481.160835578325
+ Ea: 141487.91594444448
+ n: 2.5613645833333334
+ type: Arrhenius
+ products:
+ - CH3CO
+ radicalchange: 0
+ reactants:
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 2236248.8397104032
+ Ea: -1721.9245489203822
+ n: 0.36813991668347706
+ type: Arrhenius
+ products:
+ - CH2CHO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 2085.5506342671106
+ Ea: -8255.252008322843
+ n: 1.0907744103150863
+ type: Arrhenius
+ products:
+ - CH2CHO
+ radicalchange: -2
+ reactants:
+ - O
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 78286700.0
+ Ea: 0.0
+ n: 0.0631113
+ type: Arrhenius
+ products:
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - H
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.04780000000000001
+ Ea: 57404.5
+ n: 2.71
+ type: Arrhenius
+ products:
+ - OH
+ - C[CH]C
+ radicalchange: 0
+ reactants:
+ - O
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 0.9000000000000001
+ Ea: -4740.47
+ n: 2.0
+ type: Arrhenius
+ products:
+ - H2O
+ - C[CH]C
+ radicalchange: 0
+ reactants:
+ - OH
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 72300000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - OH
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 2.0000000000000003e-06
+ Ea: -31296.3
+ n: 3.52
+ type: Arrhenius
+ products:
+ - HO2
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - H2O2
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 5600000.000000001
+ Ea: 73998.2
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O2
+ - C[CH]C
+ radicalchange: 0
+ reactants:
+ - HO2
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2400000000000006e+17
+ Ea: 9853.32
+ n: -3.29
+ type: Arrhenius
+ products:
+ - H2O2
+ - CO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - HCO
+ type: ElementaryReaction
+- kinetics:
+ A: 12100000.000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O2
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 125.30699999999999
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - H2O2
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 125.30699999999999
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - H2O2
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - HO2
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 120000000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - propane
+ radicalchange: -2
+ reactants:
+ - HCO
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 7.240000000000004e-10
+ Ea: 45145.4
+ n: 4.4
+ type: Arrhenius
+ products:
+ - CH3
+ - propane
+ radicalchange: 0
+ reactants:
+ - CH4
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 129.8078273679987
+ Ea: 5730.341666666667
+ n: 0.805
+ type: Arrhenius
+ products:
+ - O2
+ - CH3
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 2350000.0000000005
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - propane
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 1107.4499999999998
+ Ea: 0.0
+ n: 1.26281
+ type: Arrhenius
+ products:
+ - CH2O
+ - propane
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 10.800000000000006
+ Ea: 170958.0
+ n: 1.9
+ type: Arrhenius
+ products:
+ - CH2O
+ - C[CH]C
+ radicalchange: 0
+ reactants:
+ - HCO
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 21063800.0
+ Ea: 0.0
+ n: -0.250519
+ type: Arrhenius
+ products:
+ - C2H2
+ - propane
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 24200000.000000004
+ Ea: 350815.2556700108
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HO2
+ - C2H
+ radicalchange: 2
+ reactants:
+ - O2
+ - C2H2
+ type: ElementaryReaction
+- kinetics:
+ A: 140000.00000000003
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O2
+ - CH3OH
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - propane
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2CO
+ - propane
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 2.0516836115725332e-08
+ Ea: 82691.59033101854
+ n: 4.2608
+ type: Arrhenius
+ products:
+ - O2
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 633000000.0000001
+ Ea: 0.0
+ n: -0.7
+ type: Arrhenius
+ products:
+ - C2H4
+ - propane
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 0.00102
+ Ea: 36902.9
+ n: 3.1
+ type: Arrhenius
+ products:
+ - C2H4
+ - C[CH]C
+ radicalchange: 0
+ reactants:
+ - C2H3
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 6.360000000000001e-09
+ Ea: 41421.6
+ n: 4.34
+ type: Arrhenius
+ products:
+ - C2H5
+ - propane
+ radicalchange: 0
+ reactants:
+ - C2H6
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 1.7299999999999985e-16
+ Ea: -8953.76
+ n: 6.3
+ type: Arrhenius
+ products:
+ - O2
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 3770000.0
+ Ea: 0.0
+ n: -2.20284e-08
+ type: Arrhenius
+ products:
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 1840.0000000000002
+ Ea: 6568.88
+ n: 1.553
+ type: Arrhenius
+ products:
+ - C[CH]C
+ radicalchange: 0
+ reactants:
+ - H
+ - C=CC
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 4230.733162038532
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - OH
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 21976.87541776509
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O2
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - HO2
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 86760000.0
+ Ea: 71476.44191403929
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HO2
+ - C=CC
+ radicalchange: 0
+ reactants:
+ - O2
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 300000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CC
+ - propane
+ radicalchange: -2
+ reactants:
+ - C[CH]C
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 5300000.000000001
+ Ea: -4409.936000000001
+ n: 0.0073
+ type: Arrhenius
+ products:
+ - C=CC
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ A: 72300000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH3
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 5.420000000000003e-09
+ Ea: 41421.6
+ n: 4.34
+ type: Arrhenius
+ products:
+ - H
+ - propane
+ radicalchange: 0
+ reactants:
+ - H2
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 11264.579070735885
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - O
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 10463.348823709453
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - H
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 300000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - HCO
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 300000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H4
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 300000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH4
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH3
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 7540000.000000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - O2
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 5250.69
+ Ea: 0.0
+ n: 1.27262
+ type: Arrhenius
+ products:
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - H
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 1.8400000000000006e-07
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - HO2
+ - CC(C)OO
+ radicalchange: 0
+ reactants:
+ - H2O2
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18100000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 125.30699999999999
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - CH2O
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 125.30699999999999
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - C2H4
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 120000.00000000001
+ Ea: -8158.8
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O2
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 2.5100000000000004e-17
+ Ea: -35982.400000000016
+ n: 6.77
+ type: Arrhenius
+ products:
+ - CC(C)O[O]
+ - propane
+ radicalchange: 0
+ reactants:
+ - C[CH]C
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 1100000.0000000002
+ Ea: -1828.4080000000001
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - OH
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 5874000000.0
+ Ea: 125938.0
+ n: 1.17
+ type: Arrhenius
+ products:
+ - HO2
+ - C=CC
+ radicalchange: 0
+ reactants:
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 23921.891539284385
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CC
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - C[CH]C
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2400000000000006e+17
+ Ea: 9853.32
+ n: -3.29
+ type: Arrhenius
+ products:
+ - CO
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 91749900.0
+ Ea: 0.0
+ n: 0.115342
+ type: Arrhenius
+ products:
+ - propane
+ radicalchange: -2
+ reactants:
+ - H
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 3.0623229862704886e-06
+ Ea: 39137.416865368075
+ n: 3.2951868929516253
+ type: Arrhenius
+ products:
+ - O2
+ - propane
+ radicalchange: -2
+ reactants:
+ - HO2
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 4860000000.0
+ Ea: 168615.0
+ n: 1.32
+ type: Arrhenius
+ products:
+ - '[CH2]CC'
+ radicalchange: 0
+ reactants:
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 0.0019400000000000003
+ Ea: 19497.440000000002
+ n: 3.23
+ type: Arrhenius
+ products:
+ - OH
+ - '[CH2]CC'
+ radicalchange: 0
+ reactants:
+ - O
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 0.01880000000000001
+ Ea: -4200.736
+ n: 2.67
+ type: Arrhenius
+ products:
+ - H2O
+ - '[CH2]CC'
+ radicalchange: 0
+ reactants:
+ - OH
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 1.7738989700570383e-06
+ Ea: 4783.706666666666
+ n: 3.328333333333333
+ type: Arrhenius
+ products:
+ - HO2
+ - propane
+ radicalchange: 0
+ reactants:
+ - H2O2
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 60000000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - propane
+ radicalchange: -2
+ reactants:
+ - HCO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 4.000000000000001e-06
+ Ea: 32287.927999999993
+ n: 3.57
+ type: Arrhenius
+ products:
+ - CH4
+ - '[CH2]CC'
+ radicalchange: 0
+ reactants:
+ - CH3
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 18100000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - propane
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 1107.4499999999998
+ Ea: 0.0
+ n: 1.26281
+ type: Arrhenius
+ products:
+ - CH2O
+ - propane
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 21063800.0
+ Ea: 0.0
+ n: -0.250519
+ type: Arrhenius
+ products:
+ - C2H2
+ - propane
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - propane
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2CO
+ - propane
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 68700000.0
+ Ea: 0.0
+ n: -0.35
+ type: Arrhenius
+ products:
+ - C2H4
+ - propane
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 3.2606011715633144e-10
+ Ea: 35522.16
+ n: 4.8100000000000005
+ type: Arrhenius
+ products:
+ - C2H5
+ - propane
+ radicalchange: 0
+ reactants:
+ - C2H6
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 1.8400000000000003e-09
+ Ea: 29288.0
+ n: 4.34
+ type: Arrhenius
+ products:
+ - C[CH]C
+ - propane
+ radicalchange: 0
+ reactants:
+ - '[CH2]CC'
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 0.01663824119508111
+ Ea: 27178.8022
+ n: 2.718
+ type: Arrhenius
+ products:
+ - H2
+ - '[CH2]CC'
+ radicalchange: 0
+ reactants:
+ - H
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 5.50034e+18
+ Ea: 2537.001638228648
+ n: -3.9301
+ type: Arrhenius
+ products:
+ - OH
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - O
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 3620000.0000000005
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - H
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 48200000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - OH
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 18330000.000000004
+ Ea: 62132.399999999994
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HO2
+ - C=CC
+ radicalchange: 0
+ reactants:
+ - O2
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 205952000.0
+ Ea: 0.0
+ n: -1.08436
+ type: Arrhenius
+ products:
+ - H2O2
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - HO2
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 964000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - HCO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 2420000.0000000005
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H4
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 23000000.000000004
+ Ea: 0.0
+ n: -0.32
+ type: Arrhenius
+ products:
+ - CH4
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH3
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 51300000.00000001
+ Ea: 0.0
+ n: -0.35
+ type: Arrhenius
+ products:
+ - C=CC
+ - propane
+ radicalchange: -2
+ reactants:
+ - C[CH]C
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 2900000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CC
+ - propane
+ radicalchange: -2
+ reactants:
+ - '[CH2]CC'
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 51300000.00000001
+ Ea: 0.0
+ n: -0.35
+ type: Arrhenius
+ products:
+ - C=CC
+ - propane
+ radicalchange: -2
+ reactants:
+ - C[CH]C
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 205952000.0
+ Ea: 0.0
+ n: -1.08436
+ type: Arrhenius
+ products:
+ - C=CC
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - '[CH2]CC'
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 2.5100000000000004e-17
+ Ea: -35982.400000000016
+ n: 6.77
+ type: Arrhenius
+ products:
+ - CC(C)O[O]
+ - propane
+ radicalchange: 0
+ reactants:
+ - '[CH2]CC'
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 215645.6926568221
+ Ea: -5085.763573333333
+ n: 0.444
+ type: Arrhenius
+ products:
+ - '[CH2]CC'
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 2236248.8397104032
+ Ea: -1721.9245489203822
+ n: 0.36813991668347706
+ type: Arrhenius
+ products:
+ - '[CH2]CC'
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 9.95e+30
+ Ea: 179912.0
+ n: -5.3
+ type: Arrhenius
+ products:
+ - H
+ - C=CC
+ radicalchange: 0
+ reactants:
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 0.0008610000000000001
+ Ea: 30283.792
+ n: 2.988
+ type: Arrhenius
+ products:
+ - '[CH2]CC'
+ radicalchange: 0
+ reactants:
+ - CH3
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ A: 95800000.0
+ Ea: 123010.0
+ n: 1.46
+ type: Arrhenius
+ products:
+ - HO2
+ - C=CC
+ radicalchange: 0
+ reactants:
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 1.52e+23
+ Ea: 152297.6
+ n: -2.71
+ type: Arrhenius
+ products:
+ - O2
+ - '[CH2]CC'
+ radicalchange: 0
+ reactants:
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 54738.43522365793
+ Ea: -2919.162736279068
+ n: 0.8849251731022991
+ type: Arrhenius
+ products:
+ - CH2OH
+ radicalchange: -2
+ reactants:
+ - OH
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 83.538
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - H2O2
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - HO2
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 957.4995227077329
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - H2O2
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - H2O2
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 18000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - HCO
+ - HCO
+ type: ElementaryReaction
+- kinetics:
+ A: 90300000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CH3OH
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 10000000.000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CH3OH
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 90330000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - HCO
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 4.450000000000003e-09
+ Ea: 83127.712
+ n: 4.691
+ type: Arrhenius
+ products:
+ - CH3
+ - CC(C)OO
+ radicalchange: 0
+ reactants:
+ - CH4
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 3620000.0000000005
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 300000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 181000000.00000003
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 1107.4499999999998
+ Ea: 0.0
+ n: 1.26281
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 24100000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH3OH
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 4820000.000000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH3OH
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 10.8
+ Ea: 0.0
+ n: 2.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH3OH
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 24100000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH3OH
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 8670000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - HCO
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 30100000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 1107.4499999999998
+ Ea: 0.0
+ n: 1.26281
+ type: Arrhenius
+ products:
+ - CH2O
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 9.569e-10
+ Ea: 177164.00000000006
+ n: 4.45
+ type: Arrhenius
+ products:
+ - CH2O
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - HCO
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 83.538
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - C2H2
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 12060000.000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H2
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - C2H
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 300000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H2
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - C2H
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 72300000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 8670000.000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 34153000.0
+ Ea: 0.0
+ n: 4.66546e-07
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 9949.372301486861
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 964000.0000000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 300000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 4.331279203404594e-06
+ Ea: 59744.47466666667
+ n: 3.3683333333333336
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - CH3O
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.589613038714778e-17
+ Ea: -22468.08000000002
+ n: 6.535
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - CH2OH
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.4500000000000002e-05
+ Ea: 43220.700000000004
+ n: 3.1
+ type: Arrhenius
+ products:
+ - CH3O
+ - propane
+ radicalchange: 0
+ reactants:
+ - CH3OH
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 0.024000000000000007
+ Ea: 65898.0
+ n: 2.55
+ type: Arrhenius
+ products:
+ - CH3OH
+ - '[CH2]CC'
+ radicalchange: 0
+ reactants:
+ - CH3O
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 1564.5940469929255
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 2420000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2CO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - HCCO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 300000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2CO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - HCCO
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 456000000.00000006
+ Ea: 0.0
+ n: -0.7
+ type: Arrhenius
+ products:
+ - C2H4
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 68700000.0
+ Ea: 0.0
+ n: -0.35
+ type: Arrhenius
+ products:
+ - C2H4
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 8670000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H4
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 1.0000000000000002e-06
+ Ea: -31296.3
+ n: 3.52
+ type: Arrhenius
+ products:
+ - C2H4
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - C2H3
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 2900000.0000000005
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H6
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 300000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H6
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 2900000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 300000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 210530000.0
+ Ea: 0.0
+ n: -0.55
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 300000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 5070000.0
+ Ea: 87947.7
+ n: 1.55
+ type: Arrhenius
+ products:
+ - '[CH2]CCOO'
+ radicalchange: 0
+ reactants:
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 109000000000000.0
+ Ea: 139327.19999999998
+ n: 0.25
+ type: Arrhenius
+ products:
+ - O2
+ - CH3
+ radicalchange: 0
+ reactants:
+ - CO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 71881.89755227404
+ Ea: -5085.763573333333
+ n: 0.444
+ type: Arrhenius
+ products:
+ - CO[O]
+ radicalchange: 0
+ reactants:
+ - HO2
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 54738.43522365788
+ Ea: -2919.162736279068
+ n: 0.8849251731022991
+ type: Arrhenius
+ products:
+ - CO[O]
+ radicalchange: -2
+ reactants:
+ - O
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 2962760.0
+ Ea: 0.0
+ n: -0.119415
+ type: Arrhenius
+ products:
+ - '[O]OCCCOO'
+ radicalchange: 0
+ reactants:
+ - O2
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 2440000000.0
+ Ea: 165937.0
+ n: 1.17
+ type: Arrhenius
+ products:
+ - OH
+ - O=CCCOO
+ radicalchange: 0
+ reactants:
+ - '[O]OCCCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 51800.0
+ Ea: 78659.2
+ n: 1.9
+ type: Arrhenius
+ products:
+ - OH
+ - O=CCCOO
+ radicalchange: 0
+ reactants:
+ - '[O]OCCCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 20000000.0
+ Ea: 0.0
+ n: 1.78837e-07
+ type: Arrhenius
+ products:
+ - O=CCCOO
+ radicalchange: -2
+ reactants:
+ - OH
+ - '[O]CCC=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 5.4321400000000005e-05
+ Ea: 27568.375999999993
+ n: 3.00879
+ type: Arrhenius
+ products:
+ - '[O]CCC=O'
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 11000000.000000002
+ Ea: 97269.63199999998
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O2
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - HO2
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 1347650738.2370455
+ Ea: 1642.22
+ n: -0.5483333333333333
+ type: Arrhenius
+ products:
+ - CO
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - HCO
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 43000000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - C2H6
+ radicalchange: -2
+ reactants:
+ - HCO
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 20736441.35332769
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 18000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 18100000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 181000000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 1107.4499999999998
+ Ea: 0.0
+ n: 1.26281
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 1107.4499999999998
+ Ea: 0.0
+ n: 1.26281
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 10830000.000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H2
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - C2H
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 29597000.0
+ Ea: 0.0
+ n: -0.311932
+ type: Arrhenius
+ products:
+ - C2H2
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 456000000.0
+ Ea: 0.0
+ n: -0.7
+ type: Arrhenius
+ products:
+ - CH2CO
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - HCCO
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2CO
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 69000000.00000001
+ Ea: 0.0
+ n: -0.35
+ type: Arrhenius
+ products:
+ - C2H4
+ - C2H6
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 2085.5506342671106
+ Ea: -8255.252008322843
+ n: 1.0907744103150863
+ type: Arrhenius
+ products:
+ - HCCO
+ radicalchange: -2
+ reactants:
+ - O
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - H2
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - H
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.406373712275144e-05
+ Ea: 42599.96500000002
+ n: 2.8
+ type: Arrhenius
+ products:
+ - H2
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - H
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 85000000.00000001
+ Ea: 22229.592
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - OH
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 5.294563269665415
+ Ea: 24129.375537037035
+ n: 1.6608361111111112
+ type: Arrhenius
+ products:
+ - HO2
+ - C2H2
+ radicalchange: 0
+ reactants:
+ - H2O2
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - HO2
+ - CH2CO
+ radicalchange: 0
+ reactants:
+ - O2
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.3228756555322952e-06
+ Ea: -24078.910000000003
+ n: 3.5549999999999997
+ type: Arrhenius
+ products:
+ - HO2
+ - CH2CO
+ radicalchange: 0
+ reactants:
+ - H2O2
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 30100000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CH3
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 90330000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.0055000000000000005
+ Ea: 24518.2
+ n: 2.81
+ type: Arrhenius
+ products:
+ - HCO
+ - propane
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 1210000.0000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH3
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 1500.0
+ Ea: 0.0
+ n: 1.5
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH3
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 5780000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - HCO
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 36100000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 10830000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 804.5230989465364
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 30100000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 1107.4499999999998
+ Ea: 0.0
+ n: 1.26281
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 2410000.0000000005
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - C2H6
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 1107.4499999999998
+ Ea: 0.0
+ n: 1.26281
+ type: Arrhenius
+ products:
+ - CH2O
+ - C2H6
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2983643556413586e-05
+ Ea: 37823.340000000004
+ n: 3.38
+ type: Arrhenius
+ products:
+ - HCO
+ - CH3CHO
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - HCCO
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - HCCO
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH4
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - CH3
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 591.4303368119117
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.614378277661476e-07
+ Ea: -24078.910000000003
+ n: 3.5549999999999997
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - HCCO
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.3210903322035017e-09
+ Ea: 22907.4
+ n: 4.34
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - propane
+ radicalchange: 0
+ reactants:
+ - CH3CHO
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 5.153650401590491e-10
+ Ea: 21706.243333333332
+ n: 4.4714583333333335
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - propane
+ radicalchange: 0
+ reactants:
+ - CH3CHO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 1.7300000000000003e-16
+ Ea: -8953.76
+ n: 6.3
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - CH2CHO
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.569e-10
+ Ea: 177164.00000000006
+ n: 4.45
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - CH3CO
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.27420000000000005
+ Ea: 357732.0
+ n: 2.53
+ type: Arrhenius
+ products:
+ - '[O]OCC=O'
+ radicalchange: 0
+ reactants:
+ - CO
+ - CO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 95817399816.74448
+ Ea: 139369.21333333338
+ n: 0.5733333333333333
+ type: Arrhenius
+ products:
+ - HO2
+ - CH2CO
+ radicalchange: 0
+ reactants:
+ - '[O]OCC=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 203262.0
+ Ea: 0.0
+ n: 0.35323
+ type: Arrhenius
+ products:
+ - '[O]OCC=O'
+ radicalchange: 0
+ reactants:
+ - O2
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - OH
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - O
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 17400000.000000004
+ Ea: 19874.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HO2
+ - CH3
+ radicalchange: 0
+ reactants:
+ - H2O2
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH3
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH3
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.4260000000000004e-05
+ Ea: 27656.240000000005
+ n: 3.317
+ type: Arrhenius
+ products:
+ - CH4
+ - HCCO
+ radicalchange: 0
+ reactants:
+ - CH3
+ - CH2CO
+ type: ElementaryReaction
+- kinetics:
+ A: 90300000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 102000.00000000001
+ Ea: 12468.3
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HCO
+ - CH3OH
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 2.4
+ Ea: 0.0
+ n: 2.0
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 5780000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - C2H2
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - C2H
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C2H2
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - C2H
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 29597000.0
+ Ea: 0.0
+ n: -0.311932
+ type: Arrhenius
+ products:
+ - C2H2
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - HCCO
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 2.746363148619476e-10
+ Ea: 27702.612666666664
+ n: 4.602291666666667
+ type: Arrhenius
+ products:
+ - CH2OH
+ - propane
+ radicalchange: 0
+ reactants:
+ - CH3OH
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 1.4400000000000003e-05
+ Ea: 29037.0
+ n: 3.1
+ type: Arrhenius
+ products:
+ - CH3O
+ - CH2CO
+ radicalchange: 0
+ reactants:
+ - CH3OH
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - C2H6
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2CO
+ - C2H6
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 6.190982984825228e-09
+ Ea: 50626.40000000001
+ n: 4.34
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - HCCO
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 3.3200000000000006e-08
+ Ea: 58576.0
+ n: 4.34
+ type: Arrhenius
+ products:
+ - CH2CO
+ - C[CH]C
+ radicalchange: 0
+ reactants:
+ - HCCO
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 4.298069334014987e-09
+ Ea: 42886.0
+ n: 4.605
+ type: Arrhenius
+ products:
+ - CH2CO
+ - '[CH2]CC'
+ radicalchange: 0
+ reactants:
+ - HCCO
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 1.925841394426335e-06
+ Ea: 22038.21902
+ n: 3.8002433333333334
+ type: Arrhenius
+ products:
+ - CH4
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - CH3
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 2.5100000000000004e-17
+ Ea: -35982.400000000016
+ n: 6.77
+ type: Arrhenius
+ products:
+ - C2H6
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - C2H5
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 5.300000000000001
+ Ea: 183482.0
+ n: 2.0
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - C[CH]C
+ radicalchange: 0
+ reactants:
+ - CH3CO
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 380000.00000000006
+ Ea: 30166.6
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3CO
+ - propane
+ radicalchange: 0
+ reactants:
+ - CH3CHO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 20000000.0
+ Ea: 0.0
+ n: 1.78837e-07
+ type: Arrhenius
+ products:
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - OH
+ - CC(C)[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 54738.43522365788
+ Ea: -2919.162736279068
+ n: 0.8849251731022991
+ type: Arrhenius
+ products:
+ - CC(C)O[O]
+ radicalchange: -2
+ reactants:
+ - O
+ - CC(C)[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 2085.5506342671106
+ Ea: -8255.252008322843
+ n: 1.0907744103150863
+ type: Arrhenius
+ products:
+ - CC(C)[O]
+ radicalchange: -2
+ reactants:
+ - O
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 2.6125849268492685
+ Ea: 32028.5
+ n: 1.485
+ type: Arrhenius
+ products:
+ - CC(C)[O]
+ radicalchange: 0
+ reactants:
+ - CH3
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 21063800.0
+ Ea: 0.0
+ n: -0.250519
+ type: Arrhenius
+ products:
+ - C2H2
+ - C2H6
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 7.528910483575204e-08
+ Ea: 27421.238666666668
+ n: 4.133333333333333
+ type: Arrhenius
+ products:
+ - CH2OH
+ - CH3OH
+ radicalchange: 0
+ reactants:
+ - CH3O
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 1100000.0000000002
+ Ea: -1828.4080000000001
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - CO[O]
+ radicalchange: 0
+ reactants:
+ - OH
+ - COO
+ type: ElementaryReaction
+- kinetics:
+ A: 120000.00000000001
+ Ea: -8158.8
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O2
+ - COO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 0.041000000000000016
+ Ea: 42701.904
+ n: 2.5
+ type: Arrhenius
+ products:
+ - H2O2
+ - CO[O]
+ radicalchange: 0
+ reactants:
+ - HO2
+ - COO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.5827306105313487e-10
+ Ea: 172882.66666666672
+ n: 4.663333333333333
+ type: Arrhenius
+ products:
+ - CH2O
+ - CO[O]
+ radicalchange: 0
+ reactants:
+ - HCO
+ - COO
+ type: ElementaryReaction
+- kinetics:
+ A: 4.331279203404594e-06
+ Ea: 59744.47466666667
+ n: 3.3683333333333336
+ type: Arrhenius
+ products:
+ - CO[O]
+ - CH3OH
+ radicalchange: 0
+ reactants:
+ - CH3O
+ - COO
+ type: ElementaryReaction
+- kinetics:
+ A: 8.479370778670153e-13
+ Ea: 519.5133333333275
+ n: 5.285972222222222
+ type: Arrhenius
+ products:
+ - CO[O]
+ - CH3OH
+ radicalchange: 0
+ reactants:
+ - CH2OH
+ - COO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.0000000000000002e-06
+ Ea: -31296.3
+ n: 3.52
+ type: Arrhenius
+ products:
+ - CO[O]
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - COO
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 4.450000000000003e-09
+ Ea: 83127.712
+ n: 4.691
+ type: Arrhenius
+ products:
+ - CH3
+ - COO
+ radicalchange: 0
+ reactants:
+ - CO[O]
+ - CH4
+ type: ElementaryReaction
+- kinetics:
+ A: 3.739456725685876e-16
+ Ea: -23932.480000000018
+ n: 6.315666666666666
+ type: Arrhenius
+ products:
+ - CO[O]
+ - propane
+ radicalchange: 0
+ reactants:
+ - COO
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 6.391395586497202e-10
+ Ea: -7266.213333333342
+ n: 4.351666666666666
+ type: Arrhenius
+ products:
+ - CO[O]
+ - propane
+ radicalchange: 0
+ reactants:
+ - COO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - COO
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - CO[O]
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 54000.00000000001
+ Ea: 7782.240000000001
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - CO[O]
+ radicalchange: 0
+ reactants:
+ - H
+ - COO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.614378277661476e-07
+ Ea: -24078.910000000003
+ n: 3.5549999999999997
+ type: Arrhenius
+ products:
+ - CO[O]
+ - CH2CO
+ radicalchange: 0
+ reactants:
+ - COO
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 113109.0
+ Ea: 0.0
+ n: 0.518507
+ type: Arrhenius
+ products:
+ - COO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 11.19285486370657
+ Ea: 24455.5
+ n: 1.55
+ type: Arrhenius
+ products:
+ - CH3
+ - CO[O]
+ radicalchange: 0
+ reactants:
+ - CH2(T)
+ - COO
+ type: ElementaryReaction
+- kinetics:
+ A: 1210000.0000000002
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO[O]
+ - C2H2
+ radicalchange: 0
+ reactants:
+ - COO
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 1.900000000000001e-05
+ Ea: 71546.40000000001
+ n: 3.64
+ type: Arrhenius
+ products:
+ - COO
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - CO[O]
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 1.7299999999999985e-16
+ Ea: -8953.76
+ n: 6.3
+ type: Arrhenius
+ products:
+ - CO[O]
+ - CH3CHO
+ radicalchange: 0
+ reactants:
+ - COO
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.5827306105313487e-10
+ Ea: 172882.66666666672
+ n: 4.663333333333333
+ type: Arrhenius
+ products:
+ - CO[O]
+ - CH3CHO
+ radicalchange: 0
+ reactants:
+ - COO
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 143763.79510454807
+ Ea: -5085.763573333333
+ n: 0.444
+ type: Arrhenius
+ products:
+ - COO
+ radicalchange: 0
+ reactants:
+ - H2O2
+ - CH2(S)
+ type: ElementaryReaction
+- kinetics:
+ A: 20000000.000000004
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - COO
+ radicalchange: -2
+ reactants:
+ - OH
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 5250.69
+ Ea: 0.0
+ n: 1.27262
+ type: Arrhenius
+ products:
+ - COO
+ radicalchange: -2
+ reactants:
+ - H
+ - CO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2400000000000006e+17
+ Ea: 9853.32
+ n: -3.29
+ type: Arrhenius
+ products:
+ - CO
+ - COO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18100000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - COO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - CO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 125.30699999999999
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - CH2O
+ - COO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - CO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 21063800.0
+ Ea: 0.0
+ n: -0.250519
+ type: Arrhenius
+ products:
+ - C2H2
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 5780000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H2
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 83.538
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - COO
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - CO[O]
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 2.9482265235317313
+ Ea: 52044.77599999999
+ n: 1.9100000000000001
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - CH3O
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.056982453439633554
+ Ea: 35779.475999999995
+ n: 2.125
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CH3CO
+ radicalchange: 0
+ reactants:
+ - CH3O
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 81300.00000000001
+ Ea: 15397.1
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CH3CO
+ radicalchange: 0
+ reactants:
+ - HCCO
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 1617.2807297145075
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - COO
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - CO[O]
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - COO
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - CO[O]
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 125.30699999999999
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - COO
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - CO[O]
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 205952000.0
+ Ea: 0.0
+ n: -1.08436
+ type: Arrhenius
+ products:
+ - COO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CO[O]
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 24074.029800798326
+ n: 0.0
+ type: Arrhenius
+ products:
+ - COO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CO[O]
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 1.4913165441798815e-05
+ Ea: 53604.89516550927
+ n: 3.5354
+ type: Arrhenius
+ products:
+ - HCO
+ - CH2CO
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 181000.00000000003
+ Ea: 54057.299999999996
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HCO
+ - CH3CHO
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 2.8456790109990013e-09
+ Ea: 47638.93683333334
+ n: 4.364307291666667
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - CH2OH
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.0400000000000025e-05
+ Ea: 50124.299999999996
+ n: 2.95
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C[CH]C
+ radicalchange: 0
+ reactants:
+ - CH2OH
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 308.407
+ Ea: 0.0
+ n: 0.967216
+ type: Arrhenius
+ products:
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 1100000.0000000002
+ Ea: -1828.4080000000001
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - OH
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 120000.00000000001
+ Ea: -8158.8
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O2
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 1.8400000000000006e-07
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - HO2
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - H2O2
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 9.569e-10
+ Ea: 177164.00000000006
+ n: 4.45
+ type: Arrhenius
+ products:
+ - CH2O
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - HCO
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 4.331279203404594e-06
+ Ea: 59744.47466666667
+ n: 3.3683333333333336
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - CH3O
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.589613038714778e-17
+ Ea: -22468.08000000002
+ n: 6.535
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - CH2OH
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.0000000000000002e-06
+ Ea: -31296.3
+ n: 3.52
+ type: Arrhenius
+ products:
+ - C2H4
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - C2H3
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 4.450000000000003e-09
+ Ea: 83127.712
+ n: 4.691
+ type: Arrhenius
+ products:
+ - CH3
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - CH4
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 2.5100000000000004e-17
+ Ea: -35982.400000000016
+ n: 6.77
+ type: Arrhenius
+ products:
+ - CCCO[O]
+ - propane
+ radicalchange: 0
+ reactants:
+ - C[CH]C
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 2.5100000000000004e-17
+ Ea: -35982.400000000016
+ n: 6.77
+ type: Arrhenius
+ products:
+ - CCCO[O]
+ - propane
+ radicalchange: 0
+ reactants:
+ - '[CH2]CC'
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - CCCO[O]
+ - CC(C)OO
+ radicalchange: 0
+ reactants:
+ - CC(C)O[O]
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.36493459667499e-07
+ Ea: 5221.632
+ n: 3.77
+ type: Arrhenius
+ products:
+ - H2O
+ - '[CH2]CCOO'
+ radicalchange: 0
+ reactants:
+ - OH
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.7738989700570383e-06
+ Ea: 4783.706666666666
+ n: 3.328333333333333
+ type: Arrhenius
+ products:
+ - HO2
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - H2O2
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 1.8400000000000003e-09
+ Ea: 29288.0
+ n: 4.34
+ type: Arrhenius
+ products:
+ - C[CH]C
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - '[CH2]CCOO'
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 3.2606011715633144e-10
+ Ea: 35522.16
+ n: 4.81
+ type: Arrhenius
+ products:
+ - '[CH2]CC'
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - '[CH2]CCOO'
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 2.5100000000000004e-17
+ Ea: -35982.400000000016
+ n: 6.77
+ type: Arrhenius
+ products:
+ - CC(C)O[O]
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - '[CH2]CCOO'
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.406373712275144e-05
+ Ea: 42599.96500000002
+ n: 2.8
+ type: Arrhenius
+ products:
+ - H2
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - H
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.0055000000000000005
+ Ea: 24518.2
+ n: 2.81
+ type: Arrhenius
+ products:
+ - HCO
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 6.614378277661476e-07
+ Ea: -24078.910000000003
+ n: 3.5549999999999997
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - HCCO
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.7300000000000003e-16
+ Ea: -8953.76
+ n: 6.3
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - CH2CHO
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.569e-10
+ Ea: 177164.00000000006
+ n: 4.45
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - CH3CO
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.330000000000003e-11
+ Ea: 14644.0
+ n: 4.87
+ type: Arrhenius
+ products:
+ - CH2CO
+ - '[CH2]CCOO'
+ radicalchange: 0
+ reactants:
+ - HCCO
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.3660161053223355e-08
+ Ea: 23465.964
+ n: 4.22
+ type: Arrhenius
+ products:
+ - CH4
+ - '[CH2]CCOO'
+ radicalchange: 0
+ reactants:
+ - CH3
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.9000000000000015e-05
+ Ea: 71546.40000000001
+ n: 3.64
+ type: Arrhenius
+ products:
+ - C2H5
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - C2H6
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 5.153650401590491e-10
+ Ea: 21706.243333333332
+ n: 4.4714583333333335
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - CH3CHO
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 380000.00000000006
+ Ea: 30166.6
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3CO
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - CH3CHO
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - COO
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - CO[O]
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.391395586497202e-10
+ Ea: -7266.213333333342
+ n: 4.351666666666666
+ type: Arrhenius
+ products:
+ - CO[O]
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - COO
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 0.012000000000000004
+ Ea: 65898.0
+ n: 2.55
+ type: Arrhenius
+ products:
+ - CH3OH
+ - '[CH2]CCOO'
+ radicalchange: 0
+ reactants:
+ - CH3O
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 2.746363148619476e-10
+ Ea: 27702.612666666664
+ n: 4.602291666666667
+ type: Arrhenius
+ products:
+ - CH2OH
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - CH3OH
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 5250.69
+ Ea: 0.0
+ n: 1.27262
+ type: Arrhenius
+ products:
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - H
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 91749900.0
+ Ea: 0.0
+ n: 0.115342
+ type: Arrhenius
+ products:
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - H
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2400000000000006e+17
+ Ea: 9853.32
+ n: -3.29
+ type: Arrhenius
+ products:
+ - CO
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 43000000.00000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 18100000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18100000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 125.30699999999999
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - CH2O
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 1107.4499999999998
+ Ea: 0.0
+ n: 1.26281
+ type: Arrhenius
+ products:
+ - CH2O
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 83.538
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - C2H2
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 21063800.0
+ Ea: 0.0
+ n: -0.250519
+ type: Arrhenius
+ products:
+ - C2H2
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 1493.9526445390406
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 125.30699999999999
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - C2H4
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 68700000.0
+ Ea: 0.0
+ n: -0.35
+ type: Arrhenius
+ products:
+ - C2H4
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 3.0623229862704886e-06
+ Ea: 39137.416865368075
+ n: 3.2951868929516253
+ type: Arrhenius
+ products:
+ - O2
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 205952000.0
+ Ea: 0.0
+ n: -1.08436
+ type: Arrhenius
+ products:
+ - C=CC
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - '[CH2]CC'
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 2900000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CC
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - '[CH2]CC'
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 23714.50966851365
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CC
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - C[CH]C
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 300000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CC
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - C[CH]C
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 2.5100000000000004e-17
+ Ea: -35982.400000000016
+ n: 6.77
+ type: Arrhenius
+ products:
+ - CCCO[O]
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - '[CH2]CCOO'
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 54738.43522365788
+ Ea: -2919.162736279068
+ n: 0.8849251731022991
+ type: Arrhenius
+ products:
+ - CCCO[O]
+ radicalchange: -2
+ reactants:
+ - O
+ - CCC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 20000000.0
+ Ea: 0.0
+ n: 1.78837e-07
+ type: Arrhenius
+ products:
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - OH
+ - CCC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 2085.5506342671106
+ Ea: -8255.252008322843
+ n: 1.0907744103150863
+ type: Arrhenius
+ products:
+ - CCC[O]
+ radicalchange: -2
+ reactants:
+ - O
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 79400.00000000001
+ Ea: 28032.80000000001
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CCC[O]
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 46800000.0
+ Ea: 124683.0
+ n: 1.69
+ type: Arrhenius
+ products:
+ - HO2
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 9.49e+21
+ Ea: 149787.19999999998
+ n: -2.41
+ type: Arrhenius
+ products:
+ - O2
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 873475.8153492297
+ Ea: -1481.47072
+ n: 0.189
+ type: Arrhenius
+ products:
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 1310213.7230238447
+ Ea: -1481.47072
+ n: 0.189
+ type: Arrhenius
+ products:
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 71881.89755227404
+ Ea: -5085.763573333333
+ n: 0.444
+ type: Arrhenius
+ products:
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 1310213.7230238447
+ Ea: -1481.47072
+ n: 0.189
+ type: Arrhenius
+ products:
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 15.120000000000005
+ Ea: 116399.0
+ n: 1.91
+ type: Arrhenius
+ products:
+ - OH
+ - C2H3
+ radicalchange: 0
+ reactants:
+ - O
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ A: 7220000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H2
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - C2H
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 0.0003032550729660545
+ Ea: 38708.845000000016
+ n: 2.8
+ type: Arrhenius
+ products:
+ - C2H2
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - C2H
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.0003032550729660545
+ Ea: 38708.845000000016
+ n: 2.8
+ type: Arrhenius
+ products:
+ - C2H2
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - C2H
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.4400000000000003e-05
+ Ea: 37405.0
+ n: 3.1
+ type: Arrhenius
+ products:
+ - CH3O
+ - C2H6
+ radicalchange: 0
+ reactants:
+ - CH3OH
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 9.90000000000001e-08
+ Ea: 71128.0
+ n: 4.34
+ type: Arrhenius
+ products:
+ - CH2CO
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - HCCO
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 1.0800000000000002e-09
+ Ea: 14644.0
+ n: 4.55
+ type: Arrhenius
+ products:
+ - C2H4
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - C2H3
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 81300.00000000001
+ Ea: 15397.1
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3CO
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - C2H3
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.55296053840704e-09
+ Ea: 1255.1999999999998
+ n: 4.34
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - C2H3
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 4.4891870088023777e-10
+ Ea: 14644.0
+ n: 4.71
+ type: Arrhenius
+ products:
+ - C2H4
+ - '[CH2]CC'
+ radicalchange: 0
+ reactants:
+ - C2H3
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 9.330000000000003e-11
+ Ea: 14644.0
+ n: 4.87
+ type: Arrhenius
+ products:
+ - C2H4
+ - '[CH2]CCOO'
+ radicalchange: 0
+ reactants:
+ - C2H3
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.1920767283895854e-09
+ Ea: 22907.4
+ n: 4.34
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - C2H6
+ radicalchange: 0
+ reactants:
+ - CH3CHO
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 0.01812000000000001
+ Ea: 172520.0
+ n: 2.75
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - CH3CO
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 873475.8153492297
+ Ea: -1481.47072
+ n: 0.189
+ type: Arrhenius
+ products:
+ - CC(C)OO
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.27420000000000005
+ Ea: 357732.0
+ n: 2.53
+ type: Arrhenius
+ products:
+ - O=CCCOO
+ radicalchange: 0
+ reactants:
+ - CO
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 1310213.7230238447
+ Ea: -1481.47072
+ n: 0.189
+ type: Arrhenius
+ products:
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 71881.89755227404
+ Ea: -5085.763573333333
+ n: 0.444
+ type: Arrhenius
+ products:
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.406373712275144e-05
+ Ea: 42599.96500000002
+ n: 2.8
+ type: Arrhenius
+ products:
+ - H2
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - H
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 1100000.0000000002
+ Ea: -1828.4080000000001
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - OH
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 450000.00000000006
+ Ea: -5819.944
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O2
+ - CCOO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 1.8400000000000006e-07
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - HO2
+ - CCOO
+ radicalchange: 0
+ reactants:
+ - H2O2
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 9.569e-10
+ Ea: 177164.00000000006
+ n: 4.45
+ type: Arrhenius
+ products:
+ - CH2O
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - HCO
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.0003032550729660545
+ Ea: 38708.845000000016
+ n: 2.8
+ type: Arrhenius
+ products:
+ - C2H2
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - C2H
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 4.331279203404594e-06
+ Ea: 59744.47466666667
+ n: 3.3683333333333336
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - CH3O
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.589613038714778e-17
+ Ea: -22468.08000000002
+ n: 6.535
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - CH2OH
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.614378277661476e-07
+ Ea: -24078.910000000003
+ n: 3.5549999999999997
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - HCCO
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.0000000000000002e-06
+ Ea: -31296.3
+ n: 3.52
+ type: Arrhenius
+ products:
+ - C2H4
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - C2H3
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 4.450000000000003e-09
+ Ea: 83127.712
+ n: 4.691
+ type: Arrhenius
+ products:
+ - CH3
+ - CCOO
+ radicalchange: 0
+ reactants:
+ - CH4
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 2.5100000000000004e-17
+ Ea: -35982.400000000016
+ n: 6.77
+ type: Arrhenius
+ products:
+ - CCO[O]
+ - C2H6
+ radicalchange: 0
+ reactants:
+ - C2H5
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.7300000000000003e-16
+ Ea: -8953.76
+ n: 6.3
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - CH2CHO
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.569e-10
+ Ea: 177164.00000000006
+ n: 4.45
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - CH3CO
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 2.5100000000000004e-17
+ Ea: -35982.400000000016
+ n: 6.77
+ type: Arrhenius
+ products:
+ - CCO[O]
+ - propane
+ radicalchange: 0
+ reactants:
+ - CCOO
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 2.5100000000000004e-17
+ Ea: -35982.400000000016
+ n: 6.77
+ type: Arrhenius
+ products:
+ - CCO[O]
+ - propane
+ radicalchange: 0
+ reactants:
+ - CCOO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - CCOO
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - CCO[O]
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - COO
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - CO[O]
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - CCOO
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - CCO[O]
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 2.5100000000000004e-17
+ Ea: -35982.400000000016
+ n: 6.77
+ type: Arrhenius
+ products:
+ - CCO[O]
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - CCOO
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 1310213.7230238447
+ Ea: -1481.47072
+ n: 0.189
+ type: Arrhenius
+ products:
+ - CCOO
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - COO
+ type: ElementaryReaction
+- kinetics:
+ A: 13674500.0
+ Ea: 0.0
+ n: -0.263863
+ type: Arrhenius
+ products:
+ - CCOO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 5250.69
+ Ea: 0.0
+ n: 1.27262
+ type: Arrhenius
+ products:
+ - CCOO
+ radicalchange: -2
+ reactants:
+ - H
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2400000000000006e+17
+ Ea: 9853.32
+ n: -3.29
+ type: Arrhenius
+ products:
+ - CO
+ - CCOO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18100000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CCOO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 125.30699999999999
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - CH2O
+ - CCOO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 83.538
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - C2H2
+ - CCOO
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 1506.9705977385206
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CCOO
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CCOO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 125.30699999999999
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - C2H4
+ - CCOO
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 205952000.0
+ Ea: 0.0
+ n: -1.08436
+ type: Arrhenius
+ products:
+ - CCOO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CCO[O]
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 23753.029542618264
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CCOO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CCO[O]
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 47211600.0
+ Ea: 0.0
+ n: -0.372184
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - propane
+ radicalchange: -2
+ reactants:
+ - CC[O]
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 12622180.0
+ Ea: 0.0
+ n: -0.199393
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - propane
+ radicalchange: -2
+ reactants:
+ - CC[O]
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - H2O
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - OH
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - H2O2
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 12622180.0
+ Ea: 0.0
+ n: -0.199393
+ type: Arrhenius
+ products:
+ - C2H4
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 11916.92
+ Ea: 0.0
+ n: 0.568208
+ type: Arrhenius
+ products:
+ - CH4
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH3
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - CC[O]
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 0.27420000000000005
+ Ea: 357732.0
+ n: 2.53
+ type: Arrhenius
+ products:
+ - '[O]CCC=O'
+ radicalchange: 0
+ reactants:
+ - CO
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 37780.32
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - HO2
+ - CH3CHO
+ radicalchange: 0
+ reactants:
+ - O2
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 964000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 11916.92
+ Ea: 0.0
+ n: 0.568208
+ type: Arrhenius
+ products:
+ - H2
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - H
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 0.0002160000000000001
+ Ea: 15899.2
+ n: 2.97
+ type: Arrhenius
+ products:
+ - CC[O]
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 964000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 12622180.0
+ Ea: 0.0
+ n: -0.199393
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - HCCO
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 12622180.0
+ Ea: 0.0
+ n: -0.199393
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 47211600.0
+ Ea: 0.0
+ n: -0.372184
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 12622180.0
+ Ea: 0.0
+ n: -0.199393
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - C2H6
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 143763.79510454807
+ Ea: -5085.763573333333
+ n: 0.444
+ type: Arrhenius
+ products:
+ - CC(C)[O]
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - OH
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - O
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 11916.92
+ Ea: 0.0
+ n: 0.568208
+ type: Arrhenius
+ products:
+ - CH3
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 12060000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H2
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - C2H
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - COO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CO[O]
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - CC[O]
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 12622180.0
+ Ea: 0.0
+ n: -0.199393
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - CC[O]
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 1310213.7230238447
+ Ea: -1481.47072
+ n: 0.189
+ type: Arrhenius
+ products:
+ - CCC[O]
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 71881.89755227404
+ Ea: -5085.763573333333
+ n: 0.444
+ type: Arrhenius
+ products:
+ - CCC[O]
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 2980000000000000.0
+ Ea: 257734.40000000002
+ n: -0.09
+ type: Arrhenius
+ products:
+ - O
+ - CC[O]
+ radicalchange: 2
+ reactants:
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 20000000.0
+ Ea: 0.0
+ n: 1.78837e-07
+ type: Arrhenius
+ products:
+ - CCOO
+ radicalchange: -2
+ reactants:
+ - OH
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CCOO
+ radicalchange: -2
+ reactants:
+ - CC[O]
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 215645.6926568221
+ Ea: -5085.763573333333
+ n: 0.444
+ type: Arrhenius
+ products:
+ - CC[O]
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 2085.5506342671106
+ Ea: -8255.252008322843
+ n: 1.0907744103150863
+ type: Arrhenius
+ products:
+ - CC[O]
+ radicalchange: -2
+ reactants:
+ - O
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 9600.000000000002
+ Ea: 17447.3
+ n: 0.935
+ type: Arrhenius
+ products:
+ - CC[O]
+ radicalchange: 0
+ reactants:
+ - H
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2983643556413586e-05
+ Ea: 37823.340000000004
+ n: 3.38
+ type: Arrhenius
+ products:
+ - HCO
+ - CH3OH
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 380000.00000000006
+ Ea: 30166.6
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3CO
+ - CH3CHO
+ radicalchange: 0
+ reactants:
+ - CH2CHO
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.059198481816646845
+ Ea: 305306.3333333333
+ n: 2.3675
+ type: Arrhenius
+ products:
+ - '[O]OC=O'
+ radicalchange: 0
+ reactants:
+ - HO2
+ - CO
+ type: ElementaryReaction
+- kinetics:
+ A: 7000000.000000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - '[O]OC=O'
+ radicalchange: 0
+ reactants:
+ - O2
+ - HCO
+ type: ElementaryReaction
+- kinetics:
+ A: 283109428.56984997
+ Ea: 164793.66666666672
+ n: 1.3233333333333333
+ type: Arrhenius
+ products:
+ - OH
+ - CO2
+ radicalchange: 0
+ reactants:
+ - '[O]OC=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 2.54e-07
+ Ea: 223258.0
+ n: 3.7
+ type: Arrhenius
+ products:
+ - O=COO
+ radicalchange: 0
+ reactants:
+ - H2O2
+ - CO
+ type: ElementaryReaction
+- kinetics:
+ A: 54000.00000000001
+ Ea: 7782.240000000001
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - '[O]OC=O'
+ radicalchange: 0
+ reactants:
+ - H
+ - O=COO
+ type: ElementaryReaction
+- kinetics:
+ A: 1100000.0000000002
+ Ea: -1828.4080000000001
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - '[O]OC=O'
+ radicalchange: 0
+ reactants:
+ - OH
+ - O=COO
+ type: ElementaryReaction
+- kinetics:
+ A: 120000.00000000001
+ Ea: -8158.8
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O2
+ - O=COO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - '[O]OC=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 0.041000000000000016
+ Ea: 42701.90400000001
+ n: 2.5
+ type: Arrhenius
+ products:
+ - H2O2
+ - '[O]OC=O'
+ radicalchange: 0
+ reactants:
+ - HO2
+ - O=COO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.04120000000000001
+ Ea: 42718.6
+ n: 2.5
+ type: Arrhenius
+ products:
+ - HCO
+ - O=COO
+ radicalchange: 0
+ reactants:
+ - '[O]OC=O'
+ - CH2O
+ type: ElementaryReaction
+- kinetics:
+ A: 4.331279203404594e-06
+ Ea: 59744.47466666667
+ n: 3.3683333333333336
+ type: Arrhenius
+ products:
+ - '[O]OC=O'
+ - CH3OH
+ radicalchange: 0
+ reactants:
+ - O=COO
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 5.766281297335395e-08
+ Ea: 57417.03200000001
+ n: 4.245
+ type: Arrhenius
+ products:
+ - O=COO
+ - CH2OH
+ radicalchange: 0
+ reactants:
+ - '[O]OC=O'
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 6.614378277661476e-07
+ Ea: -24078.910000000003
+ n: 3.5549999999999997
+ type: Arrhenius
+ products:
+ - '[O]OC=O'
+ - CH2CO
+ radicalchange: 0
+ reactants:
+ - O=COO
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.0000000000000002e-06
+ Ea: -31296.3
+ n: 3.52
+ type: Arrhenius
+ products:
+ - '[O]OC=O'
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - O=COO
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 4.450000000000003e-09
+ Ea: 83127.712
+ n: 4.691
+ type: Arrhenius
+ products:
+ - O=COO
+ - CH3
+ radicalchange: 0
+ reactants:
+ - '[O]OC=O'
+ - CH4
+ type: ElementaryReaction
+- kinetics:
+ A: 1.9000000000000015e-05
+ Ea: 71546.40000000001
+ n: 3.64
+ type: Arrhenius
+ products:
+ - O=COO
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - '[O]OC=O'
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 11000000.000000002
+ Ea: 97269.63199999998
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O=COO
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - '[O]OC=O'
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 17000000.000000004
+ Ea: 68169.912
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O=COO
+ - CH3CO
+ radicalchange: 0
+ reactants:
+ - '[O]OC=O'
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 3.739456725685876e-16
+ Ea: -23932.480000000018
+ n: 6.315666666666666
+ type: Arrhenius
+ products:
+ - '[O]OC=O'
+ - propane
+ radicalchange: 0
+ reactants:
+ - O=COO
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 6.391395586497202e-10
+ Ea: -7266.213333333342
+ n: 4.351666666666666
+ type: Arrhenius
+ products:
+ - '[O]OC=O'
+ - propane
+ radicalchange: 0
+ reactants:
+ - O=COO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - O=COO
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - '[O]OC=O'
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - O=COO
+ - CO[O]
+ radicalchange: 0
+ reactants:
+ - '[O]OC=O'
+ - COO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - O=COO
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - '[O]OC=O'
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.391395586497202e-10
+ Ea: -7266.213333333342
+ n: 4.351666666666666
+ type: Arrhenius
+ products:
+ - '[O]OC=O'
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - O=COO
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - O=COO
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - '[O]OC=O'
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 106477.0
+ Ea: 0.0
+ n: 0.348287
+ type: Arrhenius
+ products:
+ - O=COO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - HCO
+ type: ElementaryReaction
+- kinetics:
+ A: 5250.69
+ Ea: 0.0
+ n: 1.27262
+ type: Arrhenius
+ products:
+ - O=COO
+ radicalchange: -2
+ reactants:
+ - H
+ - '[O]OC=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 8700000.000000002
+ Ea: 19874.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - '[O]OC=O'
+ radicalchange: 0
+ reactants:
+ - O
+ - O=COO
+ type: ElementaryReaction
+- kinetics:
+ A: 4000.000000000001
+ Ea: 35886.200000000004
+ n: 1.39
+ type: Arrhenius
+ products:
+ - OH
+ - '[O]OC=O'
+ radicalchange: 0
+ reactants:
+ - O
+ - O=COO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2400000000000006e+17
+ Ea: 9853.32
+ n: -3.29
+ type: Arrhenius
+ products:
+ - CO
+ - O=COO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - '[O]OC=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 18100000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - O=COO
+ radicalchange: -2
+ reactants:
+ - '[O]OC=O'
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 125.30699999999999
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - CH2O
+ - O=COO
+ radicalchange: -2
+ reactants:
+ - '[O]OC=O'
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 83.538
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - O=COO
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - '[O]OC=O'
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 380000.00000000006
+ Ea: 30166.6
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CH3CO
+ radicalchange: 0
+ reactants:
+ - CH2OH
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - O=COO
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - '[O]OC=O'
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - O=COO
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - '[O]OC=O'
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 125.30699999999999
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - O=COO
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - '[O]OC=O'
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - O=COO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - '[O]OC=O'
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 205952000.0
+ Ea: 0.0
+ n: -1.08436
+ type: Arrhenius
+ products:
+ - O=COO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - '[O]OC=O'
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 15527.336027926258
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O=COO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - '[O]OC=O'
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - H2O
+ - CO2
+ radicalchange: -2
+ reactants:
+ - OH
+ - '[O]C=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CO2
+ - propane
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CO2
+ - propane
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - HO2
+ - CO2
+ radicalchange: 0
+ reactants:
+ - O2
+ - '[O]C=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - H2O2
+ - CO2
+ radicalchange: -2
+ reactants:
+ - HO2
+ - '[O]C=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CO2
+ - CH2O
+ radicalchange: -2
+ reactants:
+ - HCO
+ - '[O]C=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CO2
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CO2
+ - CH4
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CO2
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CO2
+ - CH3OH
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CO2
+ - CH3OH
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - OH
+ - CO2
+ radicalchange: -2
+ reactants:
+ - O
+ - '[O]C=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - H2
+ - CO2
+ radicalchange: -2
+ reactants:
+ - H
+ - '[O]C=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CO2
+ - CH3
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CH2(T)
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CO2
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - C2H
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CO2
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CO2
+ - C2H6
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CO2
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CO2
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CO2
+ - COO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CO2
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CO2
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CO2
+ - CCOO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 109476.87044731576
+ Ea: -2919.162736279068
+ n: 0.8849251731022991
+ type: Arrhenius
+ products:
+ - '[O]OC=O'
+ radicalchange: -2
+ reactants:
+ - O
+ - '[O]C=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 40000000.0
+ Ea: 0.0
+ n: 1.78837e-07
+ type: Arrhenius
+ products:
+ - O=COO
+ radicalchange: -2
+ reactants:
+ - OH
+ - '[O]C=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CO2
+ - O=COO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - '[O]OC=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 2085.5506342671106
+ Ea: -8255.252008322843
+ n: 1.0907744103150863
+ type: Arrhenius
+ products:
+ - '[O]C=O'
+ radicalchange: -2
+ reactants:
+ - O
+ - HCO
+ type: ElementaryReaction
+- kinetics:
+ A: 114028.39534581288
+ Ea: 52606.61602615702
+ n: 0.8482258608539495
+ type: Arrhenius
+ products:
+ - '[O]C=O'
+ radicalchange: 0
+ reactants:
+ - H
+ - CO2
+ type: ElementaryReaction
+- kinetics:
+ A: 2600000000.0
+ Ea: 142674.39999999994
+ n: 1.2
+ type: Arrhenius
+ products:
+ - HO2
+ - CH2CO
+ radicalchange: 0
+ reactants:
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 3010000.0000000005
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CC(=O)O[O]
+ radicalchange: 0
+ reactants:
+ - O2
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 5.3e+16
+ Ea: 123428.0
+ n: -1.0
+ type: Arrhenius
+ products:
+ - HO2
+ - CH2CO
+ radicalchange: 0
+ reactants:
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 2300000000.0
+ Ea: 97068.8
+ n: 0.75
+ type: Arrhenius
+ products:
+ - '[CH2]C(=O)OO'
+ radicalchange: 0
+ reactants:
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 203262.0
+ Ea: 0.0
+ n: 0.35323
+ type: Arrhenius
+ products:
+ - '[O]OCC(=O)OO'
+ radicalchange: 0
+ reactants:
+ - O2
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 54000.00000000001
+ Ea: 7782.240000000001
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - CC(=O)O[O]
+ radicalchange: 0
+ reactants:
+ - H
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 1100000.0000000002
+ Ea: -1828.4080000000001
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - CC(=O)O[O]
+ radicalchange: 0
+ reactants:
+ - OH
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 120000.00000000001
+ Ea: -8158.8
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O2
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 0.041000000000000016
+ Ea: 44089.40000000043
+ n: 2.5
+ type: Arrhenius
+ products:
+ - H2O2
+ - CC(=O)O[O]
+ radicalchange: 0
+ reactants:
+ - HO2
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.04120000000000001
+ Ea: 42718.6
+ n: 2.5
+ type: Arrhenius
+ products:
+ - HCO
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 4.331279203404594e-06
+ Ea: 59744.47466666667
+ n: 3.3683333333333336
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CC(=O)O[O]
+ radicalchange: 0
+ reactants:
+ - CH3O
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 5.766281297335395e-08
+ Ea: 57417.03200000001
+ n: 4.245
+ type: Arrhenius
+ products:
+ - CH2OH
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - CH3OH
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 6.614378277661476e-07
+ Ea: -24078.910000000003
+ n: 3.5549999999999997
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CC(=O)O[O]
+ radicalchange: 0
+ reactants:
+ - HCCO
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.0000000000000002e-06
+ Ea: -31296.3
+ n: 3.52
+ type: Arrhenius
+ products:
+ - CC(=O)O[O]
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - C2H3
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 4.450000000000003e-09
+ Ea: 83127.712
+ n: 4.691
+ type: Arrhenius
+ products:
+ - CH3
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - CH4
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 1.9000000000000015e-05
+ Ea: 71546.40000000001
+ n: 3.64
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - CC(=O)O[O]
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 11000000.000000002
+ Ea: 97269.63199999998
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - CC(=O)O[O]
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 17000000.000000004
+ Ea: 68169.912
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3CO
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - CC(=O)O[O]
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 5600000.000000001
+ Ea: 73998.2
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - C[CH]C
+ radicalchange: 0
+ reactants:
+ - CC(=O)O[O]
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 6.391395586497202e-10
+ Ea: -7266.213333333342
+ n: 4.351666666666666
+ type: Arrhenius
+ products:
+ - CC(=O)O[O]
+ - propane
+ radicalchange: 0
+ reactants:
+ - CC(=O)OO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - CC(=O)O[O]
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - CO[O]
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - COO
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - CC(=O)O[O]
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.391395586497202e-10
+ Ea: -7266.213333333342
+ n: 4.351666666666666
+ type: Arrhenius
+ products:
+ - CC(=O)O[O]
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - CC(=O)OO
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - CC(=O)O[O]
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - '[O]OC=O'
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - O=COO
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 0.0027000000000000023
+ Ea: 21769.352000000003
+ n: 3.1
+ type: Arrhenius
+ products:
+ - H2
+ - '[CH2]C(=O)OO'
+ radicalchange: 0
+ reactants:
+ - H
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 85000000.00000001
+ Ea: 22229.592
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - '[CH2]C(=O)OO'
+ radicalchange: 0
+ reactants:
+ - OH
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.7299999999999985e-16
+ Ea: -8953.76
+ n: 6.3
+ type: Arrhenius
+ products:
+ - O2
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 11000000.000000002
+ Ea: 97269.63199999998
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O2
+ - '[CH2]C(=O)OO'
+ radicalchange: 0
+ reactants:
+ - HO2
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2983643556413586e-05
+ Ea: 37823.340000000004
+ n: 3.38
+ type: Arrhenius
+ products:
+ - HCO
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - CH2O
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 2.9482265235317313
+ Ea: 52044.77599999999
+ n: 1.9100000000000001
+ type: Arrhenius
+ products:
+ - CH3OH
+ - '[CH2]C(=O)OO'
+ radicalchange: 0
+ reactants:
+ - CH3O
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 4.194233338505158e-09
+ Ea: 55719.441796296305
+ n: 4.3805480324074075
+ type: Arrhenius
+ products:
+ - CH2OH
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - CH3OH
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 6.190982984825228e-09
+ Ea: 50626.40000000001
+ n: 4.34
+ type: Arrhenius
+ products:
+ - CH2CO
+ - '[CH2]C(=O)OO'
+ radicalchange: 0
+ reactants:
+ - HCCO
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.55296053840704e-09
+ Ea: 1255.1999999999998
+ n: 4.34
+ type: Arrhenius
+ products:
+ - '[CH2]C(=O)OO'
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - C2H3
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.925841394426335e-06
+ Ea: 22038.21902
+ n: 3.8002433333333334
+ type: Arrhenius
+ products:
+ - CH4
+ - '[CH2]C(=O)OO'
+ radicalchange: 0
+ reactants:
+ - CH3
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 2.2740074926801843e-08
+ Ea: 67494.89333333333
+ n: 4.418333333333333
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - '[CH2]C(=O)OO'
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 2.8456790109990013e-09
+ Ea: 47638.93683333334
+ n: 4.364307291666667
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - '[CH2]C(=O)OO'
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 380000.00000000006
+ Ea: 30166.6
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3CO
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - '[CH2]C(=O)OO'
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 4.095755930565032e-08
+ Ea: 55706.971428571436
+ n: 4.1414285714285715
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - C[CH]C
+ radicalchange: 0
+ reactants:
+ - '[CH2]C(=O)OO'
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 3.0159625280697264e-07
+ Ea: 49891.41066666666
+ n: 3.9941666666666666
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - '[CH2]CC'
+ radicalchange: 0
+ reactants:
+ - '[CH2]C(=O)OO'
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 1.7300000000000003e-16
+ Ea: -8953.76
+ n: 6.3
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - '[CH2]C(=O)OO'
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.7299999999999985e-16
+ Ea: -8953.76
+ n: 6.3
+ type: Arrhenius
+ products:
+ - CO[O]
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - COO
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 1.7300000000000003e-16
+ Ea: -8953.76
+ n: 6.3
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - '[CH2]C(=O)OO'
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.9999999999999995e-06
+ Ea: 32287.927999999993
+ n: 3.57
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - '[CH2]CCOO'
+ radicalchange: 0
+ reactants:
+ - '[CH2]C(=O)OO'
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.7300000000000003e-16
+ Ea: -8953.76
+ n: 6.3
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - '[CH2]C(=O)OO'
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.7299999999999985e-16
+ Ea: -8953.76
+ n: 6.3
+ type: Arrhenius
+ products:
+ - '[O]OC=O'
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - O=COO
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 1505000.0
+ Ea: 0.0
+ n: 1.79841e-08
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 5250.69
+ Ea: 0.0
+ n: 1.27262
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - H
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 78286700.0
+ Ea: 0.0
+ n: 0.0631113
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - H
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2400000000000006e+17
+ Ea: 9853.32
+ n: -3.29
+ type: Arrhenius
+ products:
+ - CO
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 20736441.35332769
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CO
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CO2
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CO2
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 18100000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18100000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 125.30699999999999
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - CH2O
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 1107.4499999999998
+ Ea: 0.0
+ n: 1.26281
+ type: Arrhenius
+ products:
+ - CH2O
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 83.538
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - C2H2
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 21063800.0
+ Ea: 0.0
+ n: -0.250519
+ type: Arrhenius
+ products:
+ - C2H2
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - CC(=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - '[CH2]C(=O)OO'
+ type: ElementaryReaction
+- kinetics:
+ A: 125.30699999999999
+ Ea: 0.0
+ n: 1.71947
+ type: Arrhenius
+ products:
+ - C2H4
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - CC(=O)O[O]
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 68700000.0
+ Ea: 0.0
+ n: -0.35
+ type: Arrhenius
+ products:
+ - C2H4
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - '[CH2]C(=O)OO'
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - CC(=O)O[O]
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 12622180.0
+ Ea: 0.0
+ n: -0.199393
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - '[CH2]C(=O)OO'
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 205952000.0
+ Ea: 0.0
+ n: -1.08436
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CC(=O)O[O]
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 2900000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - '[CH2]C(=O)OO'
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 14063.547139299628
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CC(=O)O[O]
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 300000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - '[CH2]C(=O)OO'
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 1.7299999999999985e-16
+ Ea: -8953.76
+ n: 6.3
+ type: Arrhenius
+ products:
+ - CC(=O)O[O]
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - '[CH2]C(=O)OO'
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.32000000000000006
+ Ea: -14644.0
+ n: 2.03
+ type: Arrhenius
+ products:
+ - C[CH]CO
+ radicalchange: 0
+ reactants:
+ - OH
+ - C=CC
+ type: ElementaryReaction
+- kinetics:
+ A: 5.71
+ Ea: 105562.0
+ n: 3.021
+ type: Arrhenius
+ products:
+ - CCC[O]
+ radicalchange: 0
+ reactants:
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 7127620.0
+ Ea: 0.0
+ n: -0.0535546
+ type: Arrhenius
+ products:
+ - CC(CO)O[O]
+ radicalchange: 0
+ reactants:
+ - O2
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 501.4000000000002
+ Ea: 3179.84
+ n: 1.733
+ type: Arrhenius
+ products:
+ - C[CH]CO
+ radicalchange: 0
+ reactants:
+ - H
+ - C=CCO
+ type: ElementaryReaction
+- kinetics:
+ A: 21690000.0
+ Ea: 22283.27693957264
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O2
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 72101.29891593874
+ n: 0.0
+ type: Arrhenius
+ products:
+ - HO2
+ - C=CCO
+ radicalchange: 0
+ reactants:
+ - O2
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 21690000.0
+ Ea: 24244.566989112955
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CCO
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - C[CH]CO
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 21690000.0
+ Ea: 24035.474946754293
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CCO
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - C[CH]CO
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 21690000.0
+ Ea: 24397.95620618318
+ n: 0.0
+ type: Arrhenius
+ products:
+ - COO
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - CO[O]
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 21690000.0
+ Ea: 24074.3129110315
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CCOO
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - CCO[O]
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 2937000000.0
+ Ea: 125938.0
+ n: 1.17
+ type: Arrhenius
+ products:
+ - HO2
+ - C=CCO
+ radicalchange: 0
+ reactants:
+ - CC(CO)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 104369.0
+ Ea: 0.0
+ n: 0.705194
+ type: Arrhenius
+ products:
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 21690000.0
+ Ea: 11468.768179331846
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - O
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 21690000.0
+ Ea: 10658.661126581288
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - H
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 21690000.0
+ Ea: 4344.929484165115
+ n: 0.0
+ type: Arrhenius
+ products:
+ - H2O
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - OH
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 150000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 150000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 150000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H2
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - C2H
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 21690000.0
+ Ea: 10138.857671912094
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 150000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 150000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2CO
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - HCCO
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 150000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H4
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 150000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH4
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - CH3
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 150000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H6
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 150000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 150000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 150000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CCO
+ - propane
+ radicalchange: -2
+ reactants:
+ - C[CH]C
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 150000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CCO
+ - propane
+ radicalchange: -2
+ reactants:
+ - '[CH2]CC'
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 150000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CCO
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - C[CH]CO
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 21690000.0
+ Ea: 15775.31202232007
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O=COO
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - '[O]OC=O'
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 21690000.0
+ Ea: 14297.060986004617
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - CC(=O)O[O]
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 150000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - '[CH2]C(=O)OO'
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 1840000000.0
+ Ea: 109956.0
+ n: 0.82
+ type: Arrhenius
+ products:
+ - CC([CH]O)OO
+ radicalchange: 0
+ reactants:
+ - CC(CO)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 1380000000000.0
+ Ea: 45643.3
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - CC1OC1O
+ radicalchange: 0
+ reactants:
+ - CC([CH]O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 2.54e-07
+ Ea: 223258.0
+ n: 3.7
+ type: Arrhenius
+ products:
+ - O=CO
+ radicalchange: 0
+ reactants:
+ - H2O
+ - CO
+ type: ElementaryReaction
+- kinetics:
+ A: 1510.0000000000002
+ Ea: 309198.0
+ n: 1.23
+ type: Arrhenius
+ products:
+ - O=CO
+ radicalchange: 0
+ reactants:
+ - H2
+ - CO2
+ type: ElementaryReaction
+- kinetics:
+ A: 1510.0000000000002
+ Ea: 309198.0
+ n: 1.23
+ type: Arrhenius
+ products:
+ - O=CO
+ radicalchange: 0
+ reactants:
+ - H2
+ - CO2
+ type: ElementaryReaction
+- kinetics:
+ A: 4000.0000000000005
+ Ea: 35886.200000000004
+ n: 1.39
+ type: Arrhenius
+ products:
+ - OH
+ - O=CO
+ radicalchange: 0
+ reactants:
+ - H
+ - O=COO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2000000000000002
+ Ea: -1046.0
+ n: 2.0
+ type: Arrhenius
+ products:
+ - H2O
+ - '[O]C=O'
+ radicalchange: 0
+ reactants:
+ - OH
+ - O=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.398e-07
+ Ea: 81774.38
+ n: 3.75
+ type: Arrhenius
+ products:
+ - HO2
+ - O=CO
+ radicalchange: 0
+ reactants:
+ - H2O2
+ - '[O]C=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 1.4200000000000003e-13
+ Ea: 38580.664000000004
+ n: 5.64
+ type: Arrhenius
+ products:
+ - HCO
+ - O=CO
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - CH2O
+ type: ElementaryReaction
+- kinetics:
+ A: 6.99e-08
+ Ea: 81774.38
+ n: 3.75
+ type: Arrhenius
+ products:
+ - O=CO
+ - CH3O
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 4.5120000000000074e-13
+ Ea: 50375.35999999998
+ n: 5.77
+ type: Arrhenius
+ products:
+ - O=CO
+ - CH2OH
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - CH3OH
+ type: ElementaryReaction
+- kinetics:
+ A: 8.4e-09
+ Ea: 103257.0
+ n: 4.36
+ type: Arrhenius
+ products:
+ - O=CO
+ - HCCO
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - CH2CO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.680000000000001e-08
+ Ea: 103257.0
+ n: 4.36
+ type: Arrhenius
+ products:
+ - O=CO
+ - C2H3
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ A: 0.8200000000000006
+ Ea: 30117.417191833418
+ n: 1.87
+ type: Arrhenius
+ products:
+ - '[O]C=O'
+ - CH4
+ radicalchange: 0
+ reactants:
+ - O=CO
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 4.5120000000000074e-13
+ Ea: 50375.35999999998
+ n: 5.77
+ type: Arrhenius
+ products:
+ - O=CO
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.11396490687926711
+ Ea: 35779.475999999995
+ n: 2.125
+ type: Arrhenius
+ products:
+ - O=CO
+ - CH3CO
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - CH3CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 1569713.3496278876
+ Ea: 55040.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O=CO
+ - C[CH]C
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 0.048000000000000015
+ Ea: 65898.0
+ n: 2.55
+ type: Arrhenius
+ products:
+ - O=CO
+ - '[CH2]CC'
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - propane
+ type: ElementaryReaction
+- kinetics:
+ A: 6.99e-08
+ Ea: 81774.38
+ n: 3.75
+ type: Arrhenius
+ products:
+ - O=CO
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.99e-08
+ Ea: 81774.38
+ n: 3.75
+ type: Arrhenius
+ products:
+ - O=CO
+ - CO[O]
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - COO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.99e-08
+ Ea: 81774.38
+ n: 3.75
+ type: Arrhenius
+ products:
+ - O=CO
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.99e-08
+ Ea: 81774.38
+ n: 3.75
+ type: Arrhenius
+ products:
+ - '[O]OC=O'
+ - O=CO
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - O=COO
+ type: ElementaryReaction
+- kinetics:
+ A: 77000000.0
+ Ea: 0.0
+ n: 4.95181e-08
+ type: Arrhenius
+ products:
+ - O=CO
+ radicalchange: -2
+ reactants:
+ - OH
+ - HCO
+ type: ElementaryReaction
+- kinetics:
+ A: 5610300.0
+ Ea: 0.0
+ n: 0.314888
+ type: Arrhenius
+ products:
+ - O=CO
+ radicalchange: -2
+ reactants:
+ - H
+ - '[O]C=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 2.4800000000000013e+17
+ Ea: 9853.32
+ n: -3.29
+ type: Arrhenius
+ products:
+ - CO
+ - O=CO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - '[O]C=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CO2
+ - O=CO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - '[O]C=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 36200000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - O=CO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 21.6
+ Ea: 0.0
+ n: 2.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - O=CO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CH3O
+ type: ElementaryReaction
+- kinetics:
+ A: 4.8
+ Ea: 0.0
+ n: 2.0
+ type: Arrhenius
+ products:
+ - O=CO
+ - C2H2
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 1318.824
+ Ea: 0.0
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - O=CO
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - O=CO
+ - CH2CO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 144600000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O=CO
+ - C2H4
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 37780.32
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - O=CO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 0.006319326691594343
+ Ea: 35850.12499999999
+ n: 2.3023749999999996
+ type: Arrhenius
+ products:
+ - O2
+ - O=CO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - '[O]C=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 68306000.0
+ Ea: 0.0
+ n: 4.66546e-07
+ type: Arrhenius
+ products:
+ - O=CO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 86760000.0
+ Ea: 6643.760501378446
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O=CO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 6.99e-08
+ Ea: 81774.38
+ n: 3.75
+ type: Arrhenius
+ products:
+ - O=CO
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 6792.6527805371115
+ n: 0.0
+ type: Arrhenius
+ products:
+ - O=CO
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.699189583517802e+16
+ Ea: 61038.15492911592
+ n: -0.970946892951578
+ type: Arrhenius
+ products:
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - '[CH]C'
+ type: ElementaryReaction
+- kinetics:
+ A: 143487540.23097876
+ Ea: 1483.26992578125
+ n: -0.37535416666666666
+ type: Arrhenius
+ products:
+ - CC1OC1O
+ radicalchange: 0
+ reactants:
+ - O=CO
+ - '[CH]C'
+ type: ElementaryReaction
+- kinetics:
+ A: 199626.0
+ Ea: 0.0
+ n: 0.610916
+ type: Arrhenius
+ products:
+ - '[CH]C'
+ radicalchange: -2
+ reactants:
+ - CH
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 240.00000000000003
+ Ea: 33430.159999999945
+ n: 1.5
+ type: Arrhenius
+ products:
+ - H2
+ - '[O]C=O'
+ radicalchange: 0
+ reactants:
+ - H
+ - O=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 2.2748268443087983e-06
+ Ea: 49141.07999999999
+ n: 3.7275
+ type: Arrhenius
+ products:
+ - O=CO
+ - C2H5
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - C2H6
+ type: ElementaryReaction
+- kinetics:
+ A: 0.024000000000000007
+ Ea: 65898.0
+ n: 2.55
+ type: Arrhenius
+ products:
+ - O=CO
+ - '[CH2]CCOO'
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.99e-08
+ Ea: 81774.38
+ n: 3.75
+ type: Arrhenius
+ products:
+ - O=CO
+ - CC(=O)O[O]
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 4.5120000000000074e-13
+ Ea: 50375.35999999998
+ n: 5.77
+ type: Arrhenius
+ products:
+ - O=CO
+ - '[CH2]C(=O)OO'
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - CC(=O)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 21820.000000000004
+ Ea: 6769.71
+ n: 0.859
+ type: Arrhenius
+ products:
+ - C[CH]CO
+ radicalchange: 0
+ reactants:
+ - H
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - H2O2
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 37780.32
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - HO2
+ - CC=CO
+ radicalchange: 0
+ reactants:
+ - O2
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CC=CO
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - C[CH]CO
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CC=CO
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - C[CH]CO
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - COO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CO[O]
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CCOO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CCO[O]
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 3300000000.0
+ Ea: 123846.0
+ n: 1.01
+ type: Arrhenius
+ products:
+ - HO2
+ - CC=CO
+ radicalchange: 0
+ reactants:
+ - CC(CO)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 4.499389546821577e-05
+ Ea: 30264.266666666663
+ n: 3.11
+ type: Arrhenius
+ products:
+ - CC([CH]O)OO
+ radicalchange: 0
+ reactants:
+ - HO2
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - OH
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - O
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - H2
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - H
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - H2O
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - OH
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH3
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2O
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C2H2
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - C2H
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - HCCO
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C2H4
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH4
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CH3
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C2H6
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CC=CO
+ - propane
+ radicalchange: -2
+ reactants:
+ - C[CH]C
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CC=CO
+ - propane
+ radicalchange: -2
+ reactants:
+ - '[CH2]CC'
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CC=CO
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - C[CH]CO
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - O=COO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - '[O]OC=O'
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CC(=O)O[O]
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - '[CH2]C(=O)OO'
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 37780.32
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - O=CO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 8.040000000000001
+ Ea: 66087.95358198718
+ n: 1.68
+ type: Arrhenius
+ products:
+ - CC([O])=O
+ radicalchange: 0
+ reactants:
+ - CO2
+ - CH3
+ type: ElementaryReaction
+- kinetics:
+ A: 109476.87044731576
+ Ea: -2919.162736279068
+ n: 0.8849251731022991
+ type: Arrhenius
+ products:
+ - CC(=O)O[O]
+ radicalchange: -2
+ reactants:
+ - O
+ - CC([O])=O
+ type: ElementaryReaction
+- kinetics:
+ A: 40000000.0
+ Ea: 0.0
+ n: 1.78837e-07
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - OH
+ - CC([O])=O
+ type: ElementaryReaction
+- kinetics:
+ A: 2805150.0
+ Ea: 0.0
+ n: 0.314888
+ type: Arrhenius
+ products:
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - H
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 240.00000000000003
+ Ea: 27698.1
+ n: 1.5
+ type: Arrhenius
+ products:
+ - H2
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - H
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2000000000000002
+ Ea: -1046.0
+ n: 2.0
+ type: Arrhenius
+ products:
+ - H2O
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - OH
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.990000000000001e-08
+ Ea: 117985.0
+ n: 3.75
+ type: Arrhenius
+ products:
+ - HO2
+ - CC=CO
+ radicalchange: 0
+ reactants:
+ - H2O2
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2400000000000006e+17
+ Ea: 9853.32
+ n: -3.29
+ type: Arrhenius
+ products:
+ - CO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CO2
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 0.005435681508048084
+ Ea: 21865.590000000004
+ n: 2.7045
+ type: Arrhenius
+ products:
+ - CH2O
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - HCO
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.8200000000000006
+ Ea: 27698.1
+ n: 1.87
+ type: Arrhenius
+ products:
+ - CH4
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - CH3
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 18100000.0
+ Ea: 704.6177339710109
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 10.8
+ Ea: 0.0
+ n: 2.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 2.4
+ Ea: 2439.3521769970625
+ n: 2.0
+ type: Arrhenius
+ products:
+ - C2H2
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2000000000000002
+ Ea: -1046.0
+ n: 2.0
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - CH3O
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 2710.707225678052
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 72300000.0
+ Ea: 2273.9706619808344
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H4
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 2.7797166377241274e-09
+ Ea: 18782.68333333333
+ n: 4.299166666666666
+ type: Arrhenius
+ products:
+ - C2H6
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - C2H5
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.5827306105313487e-10
+ Ea: 172882.66666666672
+ n: 4.663333333333333
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - CH3CO
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.500000000000006e-09
+ Ea: 30124.8
+ n: 4.245
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - CH2CHO
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CC[O]
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 5.1266363241408095e-11
+ Ea: 47969.56
+ n: 4.76
+ type: Arrhenius
+ products:
+ - O2
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 7.363567241659788e-11
+ Ea: 9644.109999999995
+ n: 4.707833333333333
+ type: Arrhenius
+ products:
+ - C[CH]C=O
+ - propane
+ radicalchange: 0
+ reactants:
+ - CC=CO
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 34153000.0
+ Ea: 1197.5155651852951
+ n: 4.66546e-07
+ type: Arrhenius
+ products:
+ - C=CC
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - C[CH]C=O
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 26874.62784067463
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CC
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - C[CH]C=O
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - C[CH]C=O
+ - CC(C)OO
+ radicalchange: 0
+ reactants:
+ - CC=CO
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 6.500000000000006e-09
+ Ea: 30124.8
+ n: 4.245
+ type: Arrhenius
+ products:
+ - C[CH]C=O
+ - propane
+ radicalchange: 0
+ reactants:
+ - CC=CO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - C[CH]C=O
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - CC=CO
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 6.500000000000006e-09
+ Ea: 30124.8
+ n: 4.245
+ type: Arrhenius
+ products:
+ - C[CH]C=O
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - CC=CO
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - COO
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - CO[O]
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - CCOO
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - CCO[O]
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - O=COO
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - '[O]OC=O'
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - CC(=O)O[O]
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.500000000000006e-09
+ Ea: 30124.8
+ n: 4.245
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - '[CH2]C(=O)OO'
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 21690000.0
+ Ea: 27221.05910193936
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CCO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - C[CH]C=O
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CC=CO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - C[CH]C=O
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 2085.5506342671106
+ Ea: -8255.252008322843
+ n: 1.0907744103150863
+ type: Arrhenius
+ products:
+ - CC([O])=O
+ radicalchange: -2
+ reactants:
+ - O
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 39700000.00000001
+ Ea: -3912.0400000000004
+ n: -0.324
+ type: Arrhenius
+ products:
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 170.00000000000003
+ Ea: 17279.9
+ n: 1.5
+ type: Arrhenius
+ products:
+ - OH
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - O
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 170.00000000000003
+ Ea: 17279.9
+ n: 1.5
+ type: Arrhenius
+ products:
+ - CH3
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - CH2(T)
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 81.09978190314804
+ Ea: 10932.795000000002
+ n: 1.35225
+ type: Arrhenius
+ products:
+ - C2H2
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - C2H
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.500000000000006e-09
+ Ea: 30124.8
+ n: 4.245
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - CH2OH
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.834652758304831e-06
+ Ea: -5143.685000000001
+ n: 3.4018749999999995
+ type: Arrhenius
+ products:
+ - CH2CO
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - HCCO
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 3.7947331922020576e-06
+ Ea: -1129.6499999999996
+ n: 3.31
+ type: Arrhenius
+ products:
+ - C2H4
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - C2H3
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.99e-08
+ Ea: 81774.38
+ n: 3.75
+ type: Arrhenius
+ products:
+ - O=CO
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.5320000000000003
+ Ea: 343925.0
+ n: 2.07
+ type: Arrhenius
+ products:
+ - CC(C=O)O[O]
+ radicalchange: 0
+ reactants:
+ - CO
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 7127620.0
+ Ea: 0.0
+ n: -0.0535546
+ type: Arrhenius
+ products:
+ - CC(C=O)O[O]
+ radicalchange: 0
+ reactants:
+ - O2
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 873475.8153492297
+ Ea: -1481.47072
+ n: 0.189
+ type: Arrhenius
+ products:
+ - CC(C=O)O[O]
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - '[O]OCC=O'
+ type: ElementaryReaction
+- kinetics:
+ A: 1987.3067907000004
+ Ea: 25318.0
+ n: 1.43
+ type: Arrhenius
+ products:
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - H
+ - CC=C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - H2O
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - OH
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - H2O2
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - HO2
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH4
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - CH3
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - HO2
+ - CC=C=O
+ radicalchange: 0
+ reactants:
+ - O2
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CC=C=O
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - C[CH]C=O
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CC=C=O
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - C[CH]C=O
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - COO
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - CO[O]
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CCOO
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - CCO[O]
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - O=COO
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - '[O]OC=O'
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - CC(=O)O[O]
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CC(=O)OO
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - '[CH2]C(=O)OO'
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CC=C=O
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - C[CH]C=O
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 95817399816.74448
+ Ea: 139369.21333333338
+ n: 0.5733333333333333
+ type: Arrhenius
+ products:
+ - HO2
+ - CC=C=O
+ radicalchange: 0
+ reactants:
+ - CC(C=O)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 39700000.00000001
+ Ea: -3912.0400000000004
+ n: -0.324
+ type: Arrhenius
+ products:
+ - CC=C=O
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - CH2CO
+ type: ElementaryReaction
+- kinetics:
+ A: 72300100.0
+ Ea: 0.0
+ n: -9.93442e-08
+ type: Arrhenius
+ products:
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - CH3
+ - HCCO
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - OH
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - O
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - H2
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - H
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH3
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2O
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - HCO
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C2H2
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - C2H
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2CO
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - HCCO
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C2H4
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C2H6
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH3CHO
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CC=C=O
+ - propane
+ radicalchange: -2
+ reactants:
+ - C[CH]C=O
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CC=C=O
+ - propane
+ radicalchange: -2
+ reactants:
+ - C[CH]C=O
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 13564.2
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CC=C=O
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - C[CH]C=O
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - O=CO
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 3.3686157897662437
+ Ea: -6963.5706666666665
+ n: 1.8463333333333332
+ type: Arrhenius
+ products:
+ - '[O]C(=O)O'
+ radicalchange: 0
+ reactants:
+ - OH
+ - CO2
+ type: ElementaryReaction
+- kinetics:
+ A: 5420000.000000001
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - '[CH2]CO'
+ radicalchange: 0
+ reactants:
+ - OH
+ - C2H4
+ type: ElementaryReaction
+- kinetics:
+ A: 62433.591103854356
+ Ea: 138677.99444444443
+ n: 2.544222222222222
+ type: Arrhenius
+ products:
+ - '[CH2]CO'
+ radicalchange: 0
+ reactants:
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 2236248.8397104032
+ Ea: -1721.9245489203822
+ n: 0.36813991668347706
+ type: Arrhenius
+ products:
+ - '[CH2]CO'
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - CH2OH
+ type: ElementaryReaction
+- kinetics:
+ A: 873475.8153492297
+ Ea: -1481.47072
+ n: 0.189
+ type: Arrhenius
+ products:
+ - CC(CO)O[O]
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - '[O]OCCO'
+ type: ElementaryReaction
+- kinetics:
+ A: 203262.0
+ Ea: 0.0
+ n: 0.35323
+ type: Arrhenius
+ products:
+ - '[O]OCCO'
+ radicalchange: 0
+ reactants:
+ - O2
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 143763.79510454807
+ Ea: -5085.763573333333
+ n: 0.444
+ type: Arrhenius
+ products:
+ - CC([CH]O)OO
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - O[CH]COO
+ type: ElementaryReaction
+- kinetics:
+ A: 322000000.0
+ Ea: 109370.0
+ n: 1.09
+ type: Arrhenius
+ products:
+ - O[CH]COO
+ radicalchange: 0
+ reactants:
+ - '[O]OCCO'
+ type: ElementaryReaction
+- kinetics:
+ A: 873475.8153492297
+ Ea: -1481.47072
+ n: 0.189
+ type: Arrhenius
+ products:
+ - CC1OC1O
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - OC1CO1
+ type: ElementaryReaction
+- kinetics:
+ A: 1380000000000.0
+ Ea: 45643.3
+ n: 0.0
+ type: Arrhenius
+ products:
+ - OH
+ - OC1CO1
+ radicalchange: 0
+ reactants:
+ - O[CH]COO
+ type: ElementaryReaction
+- kinetics:
+ A: 723835805.4671786
+ Ea: 3565.0535833333333
+ n: -0.5863333333333334
+ type: Arrhenius
+ products:
+ - OC1CO1
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - O=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 7040.0
+ Ea: 204179.0
+ n: 2.66
+ type: Arrhenius
+ products:
+ - CH3CHO
+ radicalchange: 0
+ reactants:
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2000000000000002
+ Ea: -1046.0
+ n: 2.0
+ type: Arrhenius
+ products:
+ - H2O
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - OH
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.990000000000001e-08
+ Ea: 117985.0
+ n: 3.75
+ type: Arrhenius
+ products:
+ - HO2
+ - C=CO
+ radicalchange: 0
+ reactants:
+ - H2O2
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.005435681508048084
+ Ea: 21865.590000000004
+ n: 2.7045
+ type: Arrhenius
+ products:
+ - CH2O
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - HCO
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 7.363567241659788e-11
+ Ea: 9644.109999999995
+ n: 4.707833333333333
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - propane
+ radicalchange: 0
+ reactants:
+ - C=CO
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 6.500000000000006e-09
+ Ea: 30124.8
+ n: 4.245
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - propane
+ radicalchange: 0
+ reactants:
+ - C=CO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 3.4950000000000005e-08
+ Ea: 117985.0
+ n: 3.75
+ type: Arrhenius
+ products:
+ - C=CO
+ - CC(C)O[O]
+ radicalchange: 0
+ reactants:
+ - CH2CHO
+ - CC(C)OO
+ type: ElementaryReaction
+- kinetics:
+ A: 4.2e-09
+ Ea: 103257.0
+ n: 4.36
+ type: Arrhenius
+ products:
+ - HCCO
+ - C=CO
+ radicalchange: 0
+ reactants:
+ - CH2CO
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 0.8200000000000004
+ Ea: 27698.1
+ n: 1.87
+ type: Arrhenius
+ products:
+ - CH4
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - CH3
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - COO
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - CO[O]
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2000000000000002
+ Ea: -1046.0
+ n: 2.0
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - CH3O
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.500000000000006e-09
+ Ea: 30124.8
+ n: 4.245
+ type: Arrhenius
+ products:
+ - CH3OH
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - CH2OH
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 3.4950000000000005e-08
+ Ea: 117985.0
+ n: 3.75
+ type: Arrhenius
+ products:
+ - C=CO
+ - CCCO[O]
+ radicalchange: 0
+ reactants:
+ - CH2CHO
+ - CCCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.500000000000006e-09
+ Ea: 30124.8
+ n: 4.245
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - CCCOO
+ radicalchange: 0
+ reactants:
+ - C=CO
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 3.7947331922020576e-06
+ Ea: -1129.6499999999996
+ n: 3.31
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - C2H4
+ radicalchange: 0
+ reactants:
+ - C2H3
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.500000000000006e-09
+ Ea: 30124.8
+ n: 4.245
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - CH3CHO
+ radicalchange: 0
+ reactants:
+ - CH2CHO
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 1.5827306105313487e-10
+ Ea: 172882.66666666672
+ n: 4.663333333333333
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - CH3CHO
+ radicalchange: 0
+ reactants:
+ - CH3CO
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - O=COO
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - '[O]OC=O'
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 9.200000000000003e-08
+ Ea: 27739.91999999999
+ n: 3.96
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - CC(=O)O[O]
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.500000000000006e-09
+ Ea: 30124.8
+ n: 4.245
+ type: Arrhenius
+ products:
+ - CH2CHO
+ - CC(=O)OO
+ radicalchange: 0
+ reactants:
+ - '[CH2]C(=O)OO'
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 6.99e-08
+ Ea: 81774.38
+ n: 3.75
+ type: Arrhenius
+ products:
+ - O=CO
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - '[O]C=O'
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 39700000.00000001
+ Ea: -3912.0400000000004
+ n: -0.324
+ type: Arrhenius
+ products:
+ - CC=CO
+ radicalchange: 0
+ reactants:
+ - CH2(S)
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 3.4950000000000005e-08
+ Ea: 117985.0
+ n: 3.75
+ type: Arrhenius
+ products:
+ - C=CO
+ - C[CH]C=O
+ radicalchange: 0
+ reactants:
+ - CH2CHO
+ - CC=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 21820.000000000004
+ Ea: 6769.71
+ n: 0.859
+ type: Arrhenius
+ products:
+ - '[CH2]CO'
+ radicalchange: 0
+ reactants:
+ - H
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - H2O2
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 37780.32
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - HO2
+ - C=CO
+ radicalchange: 0
+ reactants:
+ - O2
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - C=CO
+ - CC(C)OO
+ radicalchange: -2
+ reactants:
+ - '[CH2]CO'
+ - CC(C)O[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - C=CO
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - '[CH2]CO'
+ - CCCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - COO
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - CO[O]
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 95800000.0
+ Ea: 123010.0
+ n: 1.46
+ type: Arrhenius
+ products:
+ - HO2
+ - C=CO
+ radicalchange: 0
+ reactants:
+ - '[O]OCCO'
+ type: ElementaryReaction
+- kinetics:
+ A: 0.0003362431276033067
+ Ea: 39748.0
+ n: 2.89
+ type: Arrhenius
+ products:
+ - O[CH]COO
+ radicalchange: 0
+ reactants:
+ - HO2
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 77000000.0
+ Ea: 0.0
+ n: 4.95181e-08
+ type: Arrhenius
+ products:
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - OH
+ - C2H3
+ type: ElementaryReaction
+- kinetics:
+ A: 2805150.0
+ Ea: 0.0
+ n: 0.314888
+ type: Arrhenius
+ products:
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - H
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - OH
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - O
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 240.00000000000003
+ Ea: 27698.1
+ n: 1.5
+ type: Arrhenius
+ products:
+ - H2
+ - CH2CHO
+ radicalchange: 0
+ reactants:
+ - H
+ - C=CO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - H2
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - H
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - H2O
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - OH
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 1.2400000000000006e+17
+ Ea: 9853.32
+ n: -3.29
+ type: Arrhenius
+ products:
+ - CO
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CO2
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH3
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - CH2(T)
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2O
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - HCO
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 18100000.0
+ Ea: 0.0
+ n: 0.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 10.8
+ Ea: 0.0
+ n: 2.0
+ type: Arrhenius
+ products:
+ - CH2O
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C2H2
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - C2H
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 2.4
+ Ea: 1568.651922498396
+ n: 2.0
+ type: Arrhenius
+ products:
+ - C2H2
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - CH3O
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH3OH
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - CH2OH
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH2CO
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - HCCO
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 659.412
+ Ea: 1712.008913924313
+ n: 1.42205
+ type: Arrhenius
+ products:
+ - CH2CO
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - CH3CO
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - CH2CO
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C2H4
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - C2H3
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 72300000.0
+ Ea: 1433.2254317921575
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C2H4
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - C2H5
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - CH4
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - CH3
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C=CO
+ - C2H6
+ radicalchange: -2
+ reactants:
+ - C2H5
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C=CO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C=CO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH3CO
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - C=CO
+ - CH3CHO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - CC[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C=CO
+ - propane
+ radicalchange: -2
+ reactants:
+ - '[CH2]CO'
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C=CO
+ - propane
+ radicalchange: -2
+ reactants:
+ - '[CH2]CO'
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 8.567088186776176e-09
+ Ea: 110621.00000000006
+ n: 4.055
+ type: Arrhenius
+ products:
+ - O2
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - HO2
+ - CH2CHO
+ type: ElementaryReaction
+- kinetics:
+ A: 34153000.0
+ Ea: 625.5200574082716
+ n: 4.66546e-07
+ type: Arrhenius
+ products:
+ - C=CO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - '[CH2]CC'
+ type: ElementaryReaction
+- kinetics:
+ A: 43380000.0
+ Ea: 24342.47981799077
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CO
+ - C=CC
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - C[CH]C
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C=CO
+ - CCCOO
+ radicalchange: -2
+ reactants:
+ - '[CH2]CO'
+ - '[CH2]CCOO'
+ type: ElementaryReaction
+- kinetics:
+ A: 3.4950000000000005e-08
+ Ea: 117985.0
+ n: 3.75
+ type: Arrhenius
+ products:
+ - C=CO
+ - CCO[O]
+ radicalchange: 0
+ reactants:
+ - CH2CHO
+ - CCOO
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - C=CO
+ - CCOO
+ radicalchange: -2
+ reactants:
+ - '[CH2]CO'
+ - CCO[O]
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - O=COO
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - '[O]OC=O'
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - C=CO
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - CC(=O)O[O]
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 27128.4
+ Ea: 0.0
+ n: 0.470009
+ type: Arrhenius
+ products:
+ - C=CO
+ - CC(=O)OO
+ radicalchange: -2
+ reactants:
+ - '[CH2]C(=O)OO'
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 21690000.0
+ Ea: 24668.606099144425
+ n: 0.0
+ type: Arrhenius
+ products:
+ - C=CO
+ - C=CCO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 37780.32
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - O=CO
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - '[O]C=O'
+ - '[CH2]CO'
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - C=CO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - '[CH2]CO'
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - C=CO
+ - CC=CO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - C[CH]CO
+ type: ElementaryReaction
+- kinetics:
+ A: 9445.08
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - C=CO
+ - CC=C=O
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - C[CH]C=O
+ type: ElementaryReaction
+- kinetics:
+ A: 18890.16
+ Ea: 0.0
+ n: 0.508694
+ type: Arrhenius
+ products:
+ - C=CO
+ - C=CO
+ radicalchange: -2
+ reactants:
+ - CH2CHO
+ - '[CH2]CO'
+ type: ElementaryReaction
+Units: {}