Merge pull request #219 from ReactionMechanismGenerator/c2h4o

Added the C2H4 +O surface as a kinetic library

Author: mliu49

input/kinetics/libraries/C2H4+O_Klipp2017/dictionary.txt

@@ -0,0 +1,104 @@
+C2H4
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+O
+multiplicity 3
+1 O u2 p2 c0
+
+CH3
+multiplicity 2
+1 C u1 p0 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+HCO
+multiplicity 2
+1 C u1 p0 c0 {2,S} {3,D}
+2 H u0 p0 c0 {1,S}
+3 O u0 p2 c0 {1,D}
+
+CH3CO
+multiplicity 2
+1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+2 C u1 p0 c0 {1,S} {3,D}
+3 O u0 p2 c0 {2,D}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+
+H
+multiplicity 2
+1 H u1 p0 c0
+
+CH2CHO
+multiplicity 2
+1 C u1 p0 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 C u0 p0 c0 {1,S} {5,D} {6,S}
+5 O u0 p2 c0 {4,D}
+6 H u0 p0 c0 {4,S}
+
+C2H3
+multiplicity 2
+1 C u1 p0 c0 {2,S} {3,D}
+2 H u0 p0 c0 {1,S}
+3 C u0 p0 c0 {1,D} {4,S} {5,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+
+OH
+multiplicity 2
+1 O u1 p2 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+CH2
+multiplicity 3
+1 C u2 p0 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+CH2O
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 O u0 p2 c0 {1,D}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+CH2CO
+1 C u0 p0 c0 {2,D} {4,S} {5,S}
+2 C u0 p0 c0 {1,D} {3,D}
+3 O u0 p2 c0 {2,D}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
+H2
+1 H u0 p0 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+CH4
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
+CO
+1 C u0 p1 c-1 {2,T}
+2 O u0 p1 c+1 {1,T}
+
+C2H2
+1 C u0 p0 c0 {2,T} {3,S}
+2 C u0 p0 c0 {1,T} {4,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,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}

input/kinetics/libraries/C2H4+O_Klipp2017/reactions.py

@@ -0,0 +1,101 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "C2H4+O_Klipp2017"
+shortDesc = u"C2H4 + O surface with product branching"
+longDesc = u"""
+The reaction of atomic oxygen with ethylene is a fundamental oxidation step in combustion.
+
+Decomposition of the initial adduct via spin-allowed reaction channels on the triplet surface competes
+with intersystem crossing (ISC) and a set of spin-forbidden reaction channels on the ground-state singlet
+surface. This library describes product branching ratios based on the following publication:
+
+X. Li, A.W. Jasper, J. Zádor, J.A. Miller, S.J. Klippenstein,
+Theoretical kinetics of O + C2H4,
+Proceedings of the Combustion Institute 36 (2017) 219–227
+http://dx.doi.org/10.1016/j.proci.2016.06.053
+
+Several different methods were used:
+CCSDT(Q)/cc-pVDZ//CCSD(T)/cc-pVTZ
+For barrierless reactions on the spin allowed surface CASPT2(2e,2o)/cc-pVTZ was used.
+For reaction with barriers on the spin allowed surface CCSD(T)/CBS//B2PLYPD3/cc-pVTZ was used.
+The total ISC rate was calculated using Landau–Zener statistical theory
+non-statistical “prompt” branching in the dynamics immediately following ISC was predicted using
+direct classical trajectories and the CASPT2(2e,2o)/cc-pVDZ surface.
+
+Pressure dependence in the product branching fractions and the potential formation of stabilized products were
+considered, but results show that rates are pressure-independent (with < 10% variations in the branching fractions)
+up to 20 bar at 300 K and up to 200 bar at 1000 K.
+
+Channels which account for less than 1% of the products are given in this library a low rate: 1e7 cm^3/(mol*s)
+(since reactions 1a, 1b, 1c, 1e, 1f are all in the 1e10-1e13 cm^3/(mol*s) range at the 300-2500 K range)
+
+The manuscript mentioned an additional reaction e' which wasn't included in this library, C2H4 + O <=> CH2(S) + CH2O,
+since its rate wasn't discussed.
+
+Library written by alongd
+"""
+
+entry(
+    index = 1,
+    label = "C2H4 + O <=> CH3 + HCO",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.319e+13,'cm^3/(mol*s)'), n=-1.717, Ea=(2893,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
+    longDesc = u"""Reaction 1a""",
+)
+
+entry(
+    index = 2,
+    label = "C2H4 + O <=> CH3CO + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(5.485e+11,'cm^3/(mol*s)'), n=-0.4843, Ea=(1958,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
+    longDesc = u"""Reaction 1b""",
+)
+
+entry(
+    index = 3,
+    label = "C2H4 + O <=> CH2CHO + H",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(2.022e+12,'cm^3/(mol*s)'), n=0.9475, Ea=(1724,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
+    longDesc = u"""Reaction 1c""",
+)
+
+entry(
+    index = 4,
+    label = "C2H4 + O <=> C2H3 + OH",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1e+7,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
+    longDesc = u"""Reaction 1d""",
+)
+
+entry(
+    index = 5,
+    label = "C2H4 + O <=> CH2 + CH2O",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(4.868e+11,'cm^3/(mol*s)'), n=1.991, Ea=(2860,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
+    longDesc = u"""Reaction 1e""",
+)
+
+entry(
+    index = 6,
+    label = "C2H4 + O <=> CH2CO + H2",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(3.315e+12,'cm^3/(mol*s)'), n=-1.831, Ea=(3180,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
+    longDesc = u"""Reaction 1f""",
+)
+
+entry(
+    index = 7,
+    label = "C2H4 + O <=> CH4 + CO",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1e+7,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
+    longDesc = u"""Reaction 1g""",
+)
+
+entry(
+    index = 8,
+    label = "C2H4 + O <=> C2H2 + H2O",
+    degeneracy = 1,
+    kinetics = Arrhenius(A=(1e+7,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
+    longDesc = u"""Reaction 1h""",
+)