From 4f68e22d05a4df34257d803133ef59a829f5343a Mon Sep 17 00:00:00 2001 From: NellyMitnik Date: Thu, 19 Oct 2023 21:35:36 +0300 Subject: [PATCH] added Alon's oxyCH kinetics lib to furan_derivates branch --- input/kinetics/libraries/oxyHC/dictionary.txt | 60 ++ input/kinetics/libraries/oxyHC/reactions.py | 742 ++++++++++++++++++ 2 files changed, 802 insertions(+) create mode 100755 input/kinetics/libraries/oxyHC/dictionary.txt create mode 100755 input/kinetics/libraries/oxyHC/reactions.py diff --git a/input/kinetics/libraries/oxyHC/dictionary.txt b/input/kinetics/libraries/oxyHC/dictionary.txt new file mode 100755 index 0000000000..3c02995898 --- /dev/null +++ b/input/kinetics/libraries/oxyHC/dictionary.txt @@ -0,0 +1,60 @@ +H +multiplicity 2 +1 H u1 p0 c0 + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +HCO +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} + +CO2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +HOCO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 C u1 p0 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +OCHO +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {2,S} + +HOCHO +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +HOCOH +1 O u0 p1 c+1 {3,D} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 C u0 p1 c-1 {1,D} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} diff --git a/input/kinetics/libraries/oxyHC/reactions.py b/input/kinetics/libraries/oxyHC/reactions.py new file mode 100755 index 0000000000..3a996a494f --- /dev/null +++ b/input/kinetics/libraries/oxyHC/reactions.py @@ -0,0 +1,742 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "oxyHC" +shortDesc = u"Pyrolysis and Combustion of Oxygenated Hydrocarbons" +longDesc = u""" +This library includes important reactions for pyrolysis and combustion +of oxygenated hydrocarbons with relevance for biofuels. + +Reference legend: +[AGD2024] A. Grinberg Dana, CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/Def2-TZVP computations of the HOCO and HOCHO PESs +[Yin2021] G. Yin, J. Xu, E. Hu, Q. Gao, H. Zhan, Z. Huang, Combustion and Flame 2021, 223, 77-87, doi: 10.1016/j.combustflame.2020.10.005 +""" + +entry( + index=0, + label="OCHO <=> HOCO", + duplicate=True, + kinetics=MultiPDepArrhenius(arrhenius=[ + PDepArrhenius(pressures=([0.01, 0.019307, 0.0372759, 0.0719686, 0.13895, 0.26827, 0.517947, 1, 1.9307, + 3.72759, 7.19686, 13.895, 26.827, 51.7947, 100], 'bar'), + arrhenius=[Arrhenius(A=(7.13142e-10, 's^-1'), n=2.89161, Ea=(18.2766, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.15468e-09, 's^-1'), n=2.85278, Ea=(20.749, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.18279e-08, 's^-1'), n=2.82749, Ea=(23.1968, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.08794e-07, 's^-1'), n=2.80956, Ea=(25.655, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.81211e-07, 's^-1'), n=2.78373, Ea=(28.2068, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.8692e-06, 's^-1'), n=2.73096, Ea=(30.9503, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.58715e-05, 's^-1'), n=2.63702, Ea=(33.951, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(0.000480714, 's^-1'), n=2.49685, Ea=(37.2224, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(0.00905702, 's^-1'), n=2.31365, Ea=(40.7391, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(0.223825, 's^-1'), n=2.09587, Ea=(44.4569, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(6.5791, 's^-1'), n=1.85557, Ea=(48.3224, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(201.761, 's^-1'), n=1.60886, Ea=(52.2668, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5368.47, 's^-1'), n=1.37822, Ea=(56.1846, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(95433.4, 's^-1'), n=1.19523, Ea=(59.9048, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(807564, 's^-1'), n=1.1003, Ea=(63.1728, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K'))]), + PDepArrhenius(pressures=([0.01, 0.019307, 0.0372759, 0.0719686, 0.13895, 0.26827, 0.517947, 1, 1.9307, + 3.72759, 7.19686, 13.895, 26.827, 51.7947, 100], 'bar'), + arrhenius=[Arrhenius(A=(4.30767e-05, 's^-1'), n=1.31369, Ea=(22.8781, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(0.000223672, 's^-1'), n=1.289, Ea=(25.2742, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(0.00104467, 's^-1'), n=1.27816, Ea=(27.6444, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(0.0046033, 's^-1'), n=1.27537, Ea=(30.0217, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(0.0215958, 's^-1'), n=1.26558, Ea=(32.4892, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(0.1256, 's^-1'), n=1.22958, Ea=(35.147, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.01569, 's^-1'), n=1.15269, Ea=(38.0641, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(11.8987, 's^-1'), n=1.02939, Ea=(41.2576, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(196.981, 's^-1'), n=0.862457, Ea=(44.7051, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4306.82, 's^-1'), n=0.660115, Ea=(48.3653, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(112835, 's^-1'), n=0.434294, Ea=(52.1882, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.10353e+06, 's^-1'), n=0.201177, Ea=(56.1095, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(7.42047e+07, 's^-1'), n=-0.0163112, Ea=(60.0297, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.17499e+09, 's^-1'), n=-0.185432, Ea=(63.7863, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(8.57626e+09, 's^-1'), n=-0.26312, Ea=(67.1337, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K'))])]), + shortDesc=u"""[AGD2024], HOCO PES""", +) + +entry( + index=1, + label="CO + OH <=> HOCO", + duplicate=True, + kinetics=MultiPDepArrhenius(arrhenius=[ + PDepArrhenius(pressures=([0.01, 0.019307, 0.0372759, 0.0719686, 0.13895, 0.26827, 0.517947, 1, 1.9307, + 3.72759, 7.19686, 13.895, 26.827, 51.7947, 100], 'bar'), + arrhenius=[Arrhenius(A=(1.48048e+21, 'cm^3/(mol*s)'), n=-3.32297, Ea=(9.39211, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.73479e+21, 'cm^3/(mol*s)'), n=-3.31726, Ea=(9.43254, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.89191e+21, 'cm^3/(mol*s)'), n=-3.30739, Ea=(9.5042, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(8.33499e+21, 'cm^3/(mol*s)'), n=-3.29127, Ea=(9.62372, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.32605e+22, 'cm^3/(mol*s)'), n=-3.26636, Ea=(9.80706, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.92443e+22, 'cm^3/(mol*s)'), n=-3.22978, Ea=(10.0619, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.47919e+22, 'cm^3/(mol*s)'), n=-3.17827, Ea=(10.3827, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.74681e+22, 'cm^3/(mol*s)'), n=-3.10805, Ea=(10.7501, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.52123e+22, 'cm^3/(mol*s)'), n=-3.01475, Ea=(11.1328, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.83442e+22, 'cm^3/(mol*s)'), n=-2.89323, Ea=(11.4881, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.00599e+22, 'cm^3/(mol*s)'), n=-2.73768, Ea=(11.763, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.94045e+21, 'cm^3/(mol*s)'), n=-2.54207, Ea=(11.8954, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.0479e+21, 'cm^3/(mol*s)'), n=-2.3009, Ea=(11.8199, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.82065e+20, 'cm^3/(mol*s)'), n=-2.01048, Ea=(11.4765, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.03083e+19, 'cm^3/(mol*s)'), n=-1.66992, Ea=(10.8229, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K'))]), + PDepArrhenius(pressures=([0.01, 0.019307, 0.0372759, 0.0719686, 0.13895, 0.26827, 0.517947, 1, 1.9307, + 3.72759, 7.19686, 13.895, 26.827, 51.7947, 100], 'bar'), + arrhenius=[Arrhenius(A=(1.07801e+17, 'cm^3/(mol*s)'), n=-1.96206, Ea=(5.04083, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.99412e+17, 'cm^3/(mol*s)'), n=-1.95648, Ea=(5.08237, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.57535e+17, 'cm^3/(mol*s)'), n=-1.94683, Ea=(5.15592, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(6.11367e+17, 'cm^3/(mol*s)'), n=-1.93103, Ea=(5.27844, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(9.7757e+17, 'cm^3/(mol*s)'), n=-1.90655, Ea=(5.46617, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.42801e+18, 'cm^3/(mol*s)'), n=-1.87049, Ea=(5.72709, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.85442e+18, 'cm^3/(mol*s)'), n=-1.81953, Ea=(6.05575, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.07446e+18, 'cm^3/(mol*s)'), n=-1.74993, Ea=(6.4333, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.92745e+18, 'cm^3/(mol*s)'), n=-1.65736, Ea=(6.82903, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.42668e+18, 'cm^3/(mol*s)'), n=-1.53696, Ea=(7.20166, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(8.04137e+17, 'cm^3/(mol*s)'), n=-1.38354, Ea=(7.50046, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.30587e+17, 'cm^3/(mol*s)'), n=-1.19231, Ea=(7.66808, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(9.62223e+16, 'cm^3/(mol*s)'), n=-0.960315, Ea=(7.64727, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.98516e+16, 'cm^3/(mol*s)'), n=-0.688645, Ea=(7.39317, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.05959e+15, 'cm^3/(mol*s)'), n=-0.384954, Ea=(6.88942, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K'))])]), + shortDesc=u"""[AGD2024], HOCO PES""", +) + +entry( + index=2, + label="CO + OH <=> OCHO", + kinetics=Chebyshev( + coeffs=[ + [7.87878, 1.77896, -0.10448, -0.0338154], + [1.8656, 0.267295, 0.110442, 0.0257719], + [0.33848, -0.0656233, -0.0130729, 0.00590972], + [0.021702, 0.00945246, 0.000808235, -0.000939146], + [0.00761741, 0.00287387, 0.000717772, -0.000252481], + [0.0104506, -0.000851413, 0.000140106, 0.000219251], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCO PES""", +) + +entry( + index=3, + label="HOCO <=> CO2 + H", + duplicate=True, + kinetics=MultiPDepArrhenius(arrhenius=[ + PDepArrhenius(pressures=([0.01, 0.019307, 0.0372759, 0.0719686, 0.13895, 0.26827, 0.517947, 1, 1.9307, + 3.72759, 7.19686, 13.895, 26.827, 51.7947, 100], 'bar'), + arrhenius=[Arrhenius(A=(5.76094e+13, 's^-1'), n=-1.48125, Ea=(79.3029, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(3.64434e+13, 's^-1'), n=-1.35408, Ea=(80.0477, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.81741e+13, 's^-1'), n=-1.20034, Ea=(80.568, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(6.82552e+12, 's^-1'), n=-1.01351, Ea=(80.8424, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.90103e+12, 's^-1'), n=-0.790028, Ea=(80.8864, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(4.031e+11, 's^-1'), n=-0.531195, Ea=(80.753, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(6.90122e+10, 's^-1'), n=-0.242868, Ea=(80.5111, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.02085e+10, 's^-1'), n=0.0669416, Ea=(80.2201, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.37336e+09, 's^-1'), n=0.391389, Ea=(79.9123, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.71651e+08, 's^-1'), n=0.726898, Ea=(79.5911, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.9829e+07, 's^-1'), n=1.07304, Ea=(79.2394, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.0791e+06, 's^-1'), n=1.43098, Ea=(78.8335, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(194647, 's^-1'), n=1.80166, Ea=(78.3563, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(16161.6, 's^-1'), n=2.18477, Ea=(77.805, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1185.81, 's^-1'), n=2.57949, Ea=(77.186, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K'))]), + PDepArrhenius(pressures=([0.01, 0.019307, 0.0372759, 0.0719686, 0.13895, 0.26827, 0.517947, 1, 1.9307, + 3.72759, 7.19686, 13.895, 26.827, 51.7947, 100], 'bar'), + arrhenius=[Arrhenius(A=(4.78106e+14, 's^-1'), n=-1.8072, Ea=(73.1784, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.45416e+14, 's^-1'), n=-1.6529, Ea=(73.781, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(9.59343e+13, 's^-1'), n=-1.46729, Ea=(74.1375, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(2.71798e+13, 's^-1'), n=-1.24333, Ea=(74.224, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(5.51093e+12, 's^-1'), n=-0.977843, Ea=(74.0574, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(8.29718e+11, 's^-1'), n=-0.673568, Ea=(73.6965, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(9.97128e+10, 's^-1'), n=-0.338201, Ea=(73.2179, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(1.03189e+10, 's^-1'), n=0.0191479, Ea=(72.6838, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(9.66285e+08, 's^-1'), n=0.391858, Ea=(72.1226, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(8.27004e+07, 's^-1'), n=0.777853, Ea=(71.5245, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(6.31116e+06, 's^-1'), n=1.17928, Ea=(70.8497, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(411225, 's^-1'), n=1.60065, Ea=(70.0421, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(22008.6, 's^-1'), n=2.0459, Ea=(69.0469, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(964.171, 's^-1'), n=2.51461, Ea=(67.8357, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + Arrhenius(A=(36.9747, 's^-1'), n=2.99759, Ea=(66.4373, 'kJ/mol'), + T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K'))])]), + shortDesc=u"""[AGD2024], HOCO PES""", +) + +entry( + index=4, + label="OCHO <=> CO2 + H", + elementary_high_p=True, + kinetics=Chebyshev( + coeffs=[ + [9.4232, 1.43206, -0.11283, -0.0234448], + [0.46995, 0.593562, 0.0781023, 0.00470437], + [-0.152132, -0.00359222, 0.0299834, 0.0125247], + [-0.0599265, -0.0244182, 0.000402215, 0.00242234], + [-0.0179762, -0.00962788, -0.00272888, -0.000301973], + [-0.00524359, -0.00286866, -0.00162343, -0.000426633], + ], + kunits='s^-1', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCO PES""", +) + +entry( + index=5, + label="CO + OH <=> CO2 + H", + kinetics=Chebyshev( + coeffs=[ + [13.0341, -0.385557, -0.144312, -0.0239345], + [0.789858, 0.398065, 0.129302, 0.00862833], + [0.246795, 0.00714184, 0.0183949, 0.0120003], + [0.0965522, -0.0166633, -0.00311824, 0.00206059], + [0.0321169, -0.0112124, -0.00386895, -0.000305861], + [0.0158151, 0.00217969, -0.000363098, -0.000559309], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCO PES""", +) + +entry( + index=6, + label="CO2 + H2 <=> HOCHO", + elementary_high_p=True, + kinetics=Chebyshev( + coeffs=[ + [-14.3115, 0.413126, -0.0579884, -0.00173153], + [19.8044, 0.684196, -0.0786065, -0.00649813], + [1.27247, 0.377681, -0.00787764, -0.00948669], + [-0.442775, 0.122921, 0.0293292, -0.0052281], + [-0.176212, 0.0113623, 0.0215906, 0.00196268], + [0.0695142, -0.00955475, 0.00351353, 0.004133], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=7, + label="CO + H2O <=> HOCHO", + elementary_high_p=True, + kinetics=Chebyshev( + coeffs=[ + [-12.7782, 0.409582, -0.0663316, 0.00166702], + [19.1683, 0.660321, -0.0827493, -0.00491713], + [0.360045, 0.346745, -0.00132284, -0.0124468], + [-0.298119, 0.117192, 0.0285738, -0.00560419], + [0.00411226, 0.0190408, 0.018089, 0.00254281], + [-0.0265839, -0.00830434, 0.00486577, 0.00339306], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=8, + label="HCO + OH <=> HOCHO", + elementary_high_p=True, + kinetics=Chebyshev( + coeffs=[ + [11.5149, 1.89707, -0.0659816, -0.0313853], + [-0.827762, 0.10092, 0.0629199, 0.0280786], + [-0.309512, 0.00292965, 0.00342838, 0.00320048], + [-0.103864, -0.00457895, -0.00284243, -0.0012173], + [-0.020294, -0.00260196, -0.00181707, -0.00101464], + [0.00921948, -0.00120295, -0.00085472, -0.000497609], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=9, + label="HOCO + H <=> HOCHO", + elementary_high_p=True, + kinetics=Chebyshev( + coeffs=[ + [10.1451, 1.78992, -0.122598, -0.0474485], + [-2.15431, 0.201133, 0.110731, 0.0362969], + [-0.687687, 0.0148229, 0.0141692, 0.0105713], + [-0.240909, -0.00927556, -0.0045573, -0.000682351], + [-0.0735005, -0.00656848, -0.00434081, -0.00210713], + [-0.0122662, -0.002863, -0.00206523, -0.0012068], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=10, + label="OCHO + H <=> HOCHO", + elementary_high_p=True, + kinetics=Chebyshev( + coeffs=[ + [10.9714, 1.93693, -0.0416907, -0.0211352], + [-0.764875, 0.0656408, 0.0427263, 0.0209501], + [-0.303652, -0.000221193, 0.00052528, 0.000969043], + [-0.0978976, -0.00352154, -0.00232897, -0.0011707], + [-0.014953, -0.00141371, -0.00101152, -0.000594174], + [0.013617, -0.000568333, -0.000405286, -0.000238363], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=11, + label="CO + H2O <=> CO2 + H2", + kinetics=Chebyshev( + coeffs=[ + [-15.6503, -1.23847, -0.109768, 0.00604921], + [22.3466, 0.978152, -0.0394009, -0.0234922], + [0.488801, 0.294288, 0.0809688, -0.0140612], + [0.0582512, -0.000196112, 0.0510977, 0.0096133], + [0.00823986, -0.0494179, 0.00571607, 0.0102412], + [-0.000512374, -0.030796, -0.00925097, 0.00256798], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=12, + label="HCO + OH <=> CO2 + H2", + kinetics=Chebyshev( + coeffs=[ + [12.6959, -0.0994729, -0.0637791, -0.0303526], + [0.0289413, 0.101649, 0.0635797, 0.0285911], + [-0.0230174, 0.00201697, 0.00286024, 0.00295458], + [-0.0183318, -0.00510247, -0.00321403, -0.00143098], + [-0.0105143, -0.00261466, -0.00184299, -0.00104715], + [-0.00545068, -0.00101992, -0.000736512, -0.000441337], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=13, + label="HOCO + H <=> CO2 + H2", + kinetics=Chebyshev( + coeffs=[ + [10.9187, -0.199308, -0.116481, -0.0452294], + [-1.12145, 0.202991, 0.112863, 0.0381242], + [-0.332232, 0.0101538, 0.0115831, 0.00977928], + [-0.134051, -0.0119487, -0.00640773, -0.0016686], + [-0.0585133, -0.00675074, -0.00462234, -0.00240995], + [-0.0260467, -0.00215901, -0.00166528, -0.00107798], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=14, + label="OCHO + H <=> CO2 + H2", + kinetics=Chebyshev( + coeffs=[ + [12.4202, -0.0609733, -0.0403183, -0.0204503], + [0.116947, 0.065606, 0.0427764, 0.0210527], + [-0.00405585, -0.00100116, 4.08341e-06, 0.000700577], + [-0.00836711, -0.00385016, -0.00256455, -0.00130976], + [-0.00448778, -0.00138283, -0.000996742, -0.000593166], + [-0.0016951, -0.000444763, -0.000321718, -0.000194156], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=15, + label="HCO + OH <=> CO + H2O", + kinetics=Chebyshev( + coeffs=[ + [13.7114, -0.0997309, -0.0639429, -0.030429], + [-0.00184438, 0.101614, 0.0635431, 0.0285593], + [-0.0396232, 0.00210462, 0.00291599, 0.00298015], + [-0.0254757, -0.00505318, -0.0031791, -0.00141091], + [-0.0131267, -0.00261053, -0.00183877, -0.00104335], + [-0.00606413, -0.00103288, -0.000744857, -0.000445274], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=16, + label="HOCO + H <=> CO + H2O", + kinetics=Chebyshev( + coeffs=[ + [11.9631, -0.20012, -0.116939, -0.045392], + [-1.16719, 0.202938, 0.112755, 0.0380092], + [-0.354384, 0.0105782, 0.0118263, 0.00986359], + [-0.142678, -0.0117317, -0.00625483, -0.00158438], + [-0.0613499, -0.00674856, -0.00460744, -0.00238885], + [-0.0266257, -0.00222167, -0.00170222, -0.00109148], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=17, + label="OCHO + H <=> CO + H2O", + kinetics=Chebyshev( + coeffs=[ + [13.4167, -0.0611265, -0.0404187, -0.0205002], + [0.0855365, 0.0656197, 0.0427802, 0.0210491], + [-0.0208811, -0.000935574, 4.81328e-05, 0.000723521], + [-0.0153892, -0.00382358, -0.00254548, -0.00129848], + [-0.00693719, -0.0013853, -0.000997945, -0.00059328], + [-0.00216109, -0.000454128, -0.000328069, -0.000197534], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=18, + label="HOCO + H <=> HCO + OH", + kinetics=Chebyshev( + coeffs=[ + [8.21731, -0.0921234, -0.0591923, -0.0282966], + [2.18192, 0.0999814, 0.0628996, 0.0286649], + [-0.351074, -0.00152665, 0.000530954, 0.00180074], + [-0.134979, -0.00626639, -0.0040769, -0.00196478], + [-0.0576326, -0.00235161, -0.00170464, -0.00101757], + [-0.0256989, -0.000538609, -0.000413549, -0.000273953], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=19, + label="OCHO + H <=> HCO + OH", + kinetics=Chebyshev( + coeffs=[ + [12.6754, -0.054763, -0.0363037, -0.0185103], + [0.559649, 0.0623028, 0.0408113, 0.0202854], + [0.158081, -0.00373647, -0.0018717, -0.000317045], + [0.0289685, -0.00412296, -0.0028001, -0.00148937], + [0.00059882, -0.000922435, -0.000691712, -0.000439245], + [-0.0036344, -0.000117989, -9.35543e-05, -6.55783e-05], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=20, + label="OCHO + H <=> HOCO + H", + kinetics=Chebyshev( + coeffs=[ + [10.9871, -0.0574164, -0.038006, -0.0193189], + [-0.978816, 0.0643455, 0.0420627, 0.0208164], + [-0.215781, -0.00275676, -0.0011873, 6.66835e-05], + [-0.0826236, -0.00426895, -0.00287762, -0.00150766], + [-0.0387666, -0.00116738, -0.000858791, -0.00052892], + [-0.0190825, -0.0002068, -0.000157734, -0.000104044], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=21, + label="HOCHO <=> HOCOH", + elementary_high_p=True, + kinetics=Chebyshev( + coeffs=[ + [-15.9892, 0.65609, -0.105686, -0.00284012], + [22.0663, 0.925771, -0.0957998, -0.0151867], + [0.346454, 0.282955, 0.0586607, -0.0169444], + [-0.398328, 0.000392185, 0.0624566, 0.000436054], + [-0.0516086, -0.015452, 0.00912472, 0.00897263], + [-0.00333869, -0.0121122, -0.00585734, 0.00409081], + ], + kunits='s^-1', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=22, + label="CO2 + H2 <=> HOCOH", + elementary_high_p=True, + kinetics=Chebyshev( + coeffs=[ + [-19.7479, -1.04367, -0.153635, 0.00792983], + [26.4832, 0.951423, 0.0178375, -0.035799], + [0.453191, 0.152189, 0.11474, -0.00317661], + [0.03298, -0.0308597, 0.0286536, 0.0194911], + [0.01, -0.038777, -0.0104189, 0.00803184], + [-0.00104794, -0.0206254, -0.0116557, -0.00133629], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=23, + label="CO + H2O <=> HOCOH", + elementary_high_p=True, + kinetics=Chebyshev( + coeffs=[ + [-16.8753, -1.0538, -0.155014, 0.00861549], + [23.5749, 0.944887, 0.0154202, -0.0366358], + [0.5373, 0.161035, 0.112807, -0.00406673], + [0.0659376, -0.0267564, 0.0309491, 0.0187941], + [0.0178965, -0.0373579, -0.00903357, 0.00844361], + [0.00228774, -0.0210399, -0.0112769, -0.00088618], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=24, + label="HCO + OH <=> HOCOH", + kinetics=Chebyshev( + coeffs=[ + [12.7902, -0.098809, -0.0633604, -0.0301604], + [0.0975967, 0.101657, 0.0636199, 0.0286466], + [0.0062678, 0.00174408, 0.00268412, 0.00287084], + [-0.00606238, -0.00523836, -0.00331094, -0.00148731], + [-0.00503337, -0.00262212, -0.00185192, -0.00105613], + [-0.00298898, -0.000984974, -0.000713863, -0.00043048], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=25, + label="HOCO + H <=> HOCOH", + kinetics=Chebyshev( + coeffs=[ + [10.9291, -0.196838, -0.115114, -0.04477], + [-1.00012, 0.202777, 0.11297, 0.0383848], + [-0.286448, 0.00872561, 0.0107488, 0.0094723], + [-0.118643, -0.0125403, -0.006838, -0.00191723], + [-0.0531816, -0.00668005, -0.00461782, -0.00245061], + [-0.0240312, -0.00194912, -0.0015372, -0.00102611], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +) + +entry( + index=26, + label="OCHO + H <=> HOCOH", + kinetics=Chebyshev( + coeffs=[ + [12.5601, -0.0606101, -0.0400814, -0.0203334], + [0.179218, 0.0655311, 0.0427391, 0.0210467], + [0.0218378, -0.00117368, -0.0001123, 0.00063938], + [0.00173124, -0.00391118, -0.00260867, -0.0013362], + [-0.000239101, -0.00137274, -0.000990986, -0.000591319], + [5.73479e-05, -0.000421651, -0.000305976, -0.000185707], + ], + kunits='cm^3/(mol*s)', + Tmin=(300, 'K'), + Tmax=(3000, 'K'), + Pmin=(0.01, 'bar'), + Pmax=(100, 'bar'), + ), + shortDesc=u"""[AGD2024], HOCHO PES""", +)