Updated the ethylamine kinetic library

Updated H abstraction rates in the library as well as H Abstraction
training reactions
(rates taken from doi: 10.1016/j.combustflame.2015.10.032)

Author: alongd

input/kinetics/families/H_Abstraction/training/reactions.py

@@ -1516,9 +1516,9 @@
     label = "CH3CH2NH2_1 + H <=> CH2CH2NH2 + H2",
     degeneracy = 3,
     kinetics = Arrhenius(
-        A = (9.07e+04, 'cm^3/(mol*s)'),
-        n = 2.75,
-        Ea = (6800, 'cal/mol'),
+        A = (1.6e+13, 'cm^3/(mol*s)'),
+        n = 0,
+        Ea = (8174, 'cal/mol'),
         T0 = (1, 'K'),
         Tmin = (700, 'K'),
         Tmax = (2000, 'K'),
@@ -1536,9 +1536,9 @@
     label = "CH3CH2NH2_2 + H <=> CH3CHNH2 + H2",
     degeneracy = 2,
     kinetics = Arrhenius(
-        A = (9.54e+03, 'cm^3/(mol*s)'),
-        n = 2.94,
-        Ea = (500, 'cal/mol'),
+        A = (1.16e+13, 'cm^3/(mol*s)'),
+        n = 0,
+        Ea = (3585, 'cal/mol'),
         T0 = (1, 'K'),
         Tmin = (700, 'K'),
         Tmax = (2000, 'K'),
@@ -1556,9 +1556,9 @@
     label = "CH3CH2NH2_3 + H <=> CH3CH2NH + H2",
     degeneracy = 2,
     kinetics = Arrhenius(
-        A = (8.04e+04, 'cm^3/(mol*s)'),
-        n = 2.64,
-        Ea = (5500, 'cal/mol'),
+        A = (5.47e+12, 'cm^3/(mol*s)'),
+        n = 0,
+        Ea = (6907, 'cal/mol'),
         T0 = (1, 'K'),
         Tmin = (700, 'K'),
         Tmax = (2000, 'K'),
@@ -1576,9 +1576,9 @@
     label = "CH3CH2NH2_1 + CH3_r3 <=> CH2CH2NH2 + CH4",
     degeneracy = 3,
     kinetics = Arrhenius(
-        A = (3.28e-04, 'cm^3/(mol*s)'),
-        n = 4.85,
-        Ea = (7000, 'cal/mol'),
+        A = (6.00e+12, 'cm^3/(mol*s)'),
+        n = 0,
+        Ea = (12620, 'cal/mol'),
         T0 = (1, 'K'),
         Tmin = (700, 'K'),
         Tmax = (2000, 'K'),
@@ -1596,9 +1596,9 @@
     label = "CH3CH2NH2_2 + CH3_r3 <=> CH3CHNH2 + CH4",
     degeneracy = 2,
     kinetics = Arrhenius(
-        A = (2.76e-02, 'cm^3/(mol*s)'),
-        n = 4.23,
-        Ea = (4200, 'cal/mol'),
+        A = (1.23e+13, 'cm^3/(mol*s)'),
+        n = 0,
+        Ea = (7911, 'cal/mol'),
         T0 = (1, 'K'),
         Tmin = (700, 'K'),
         Tmax = (2000, 'K'),
@@ -1616,9 +1616,9 @@
     label = "CH3CH2NH2_3 + CH3_r3 <=> CH3CH2NH + CH4",
     degeneracy = 2,
     kinetics = Arrhenius(
-        A = (1.27e-02, 'cm^3/(mol*s)'),
-        n = 4.41,
-        Ea = (4800, 'cal/mol'),
+        A = (2.23e+12, 'cm^3/(mol*s)'),
+        n = 0,
+        Ea = (9441, 'cal/mol'),
         T0 = (1, 'K'),
         Tmin = (700, 'K'),
         Tmax = (2000, 'K'),
@@ -1636,9 +1636,9 @@
     label = "CH3CH2NH2_1 + NH2 <=> CH2CH2NH2 + NH3",
     degeneracy = 3,
     kinetics = Arrhenius(
-        A = (1.44e-02, 'cm^3/(mol*s)'),
-        n = 4.43,
-        Ea = (3600, 'cal/mol'),
+        A = (9.21e+12, 'cm^3/(mol*s)'),
+        n = 0,
+        Ea = (9393, 'cal/mol'),
         T0 = (1, 'K'),
         Tmin = (700, 'K'),
         Tmax = (2000, 'K'),
@@ -1656,9 +1656,9 @@
     label = "CH3CH2NH2_2 + NH2 <=> CH3CHNH2 + NH3",
     degeneracy = 2,
     kinetics = Arrhenius(
-        A = (1.28e+00, 'cm^3/(mol*s)'),
-        n = 3.75,
-        Ea = (1000, 'cal/mol'),
+        A = (8.01e+12, 'cm^3/(mol*s)'),
+        n = 0,
+        Ea = (4493, 'cal/mol'),
         T0 = (1, 'K'),
         Tmin = (700, 'K'),
         Tmax = (2000, 'K'),
@@ -1676,9 +1676,9 @@
     label = "CH3CH2NH2_3 + NH2 <=> CH3CH2NH + NH3",
     degeneracy = 2,
     kinetics = Arrhenius(
-        A = (9.73e-02, 'cm^3/(mol*s)'),
-        n = 4.03,
-        Ea = (1900, 'cal/mol'),
+        A = (2.14e+12, 'cm^3/(mol*s)'),
+        n = 0,
+        Ea = (5927, 'cal/mol'),
         T0 = (1, 'K'),
         Tmin = (700, 'K'),
         Tmax = (2000, 'K'),

input/kinetics/libraries/Ethylamine/reactions.py

@@ -7,10 +7,16 @@
 Automated Reaction Mechanism Generation Including Heteroatoms: Nitrogen
 Alon Grinberg Dana, Beat Buesser, Shamel S. Merchant, William H. Green
 Table 2
-Kinetic data for reactions 1-9, 13-24 were calculated using:
+Kinetic data for reactions 13-27 were calculated using:
 CBS-QB3 for energy barriers, B3LYP/6-311G(2d,d,p) for partition functions, hybrid meta-GGA BMK/6-311G(2d,d,p) for addition reactions.
 
-Kinetic data for reactions 10-12 (NCC + OH) were adopted from the literature (VTST):
+Kinetic data for reactions 1-9 (NCC + H/CH3/NH2) were adopted from the literature:
+M. Altarawneh, M.H. Almatarneh, A. Marashdeh, B.Z. Dlugogorski
+"Decomposition of ethylamine through bimolecular reactions"
+Combust. Flame 163 (2016) 532–539
+doi: 10.1016/j.combustflame.2015.10.032
+
+Kinetic data for reactions 10-12 (NCC + OH) were adopted from the literature:
 S. Li, E. Dames, D.F. Davidson, R.K. Hanson
 "High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine"
 The Journal of Physical Chemistry A, 2014, 118, 70-77, http://dx.doi.org/10.1021/jp411141w
@@ -21,71 +27,71 @@
     index = 1,
     label = "NCC + H <=> CH2CH2NH2 + H2",
     degeneracy = 1,
-    kinetics = Arrhenius(A=(9.07e+04, 'cm^3/(mol*s)'), n=2.75, Ea=(6800, 'cal/mol'), T0=(1, 'K')),
+    kinetics = Arrhenius(A=(1.60e+13, 'cm^3/(mol*s)'), n=0, Ea=(8174, 'cal/mol'), T0=(1, 'K')),
     shortDesc = u"""Table 2, R1: EA H abstraction""",
 )
 
 entry(
     index = 2,
     label = "NCC + H <=> CH3CHNH2 + H2",
     degeneracy = 1,
-    kinetics = Arrhenius(A=(9.54e+03, 'cm^3/(mol*s)'), n=2.94, Ea=(500, 'cal/mol'), T0=(1, 'K')),
+    kinetics = Arrhenius(A=(1.16e+13, 'cm^3/(mol*s)'), n=0, Ea=(3585, 'cal/mol'), T0=(1, 'K')),
     shortDesc = u"""Table 2, R2: EA H abstraction""",
 )
 
 entry(
     index = 3,
     label = "NCC + H <=> CH3CH2NH + H2",
     degeneracy = 1,
-    kinetics = Arrhenius(A=(8.04e+04, 'cm^3/(mol*s)'), n=2.64, Ea=(5500, 'cal/mol'), T0=(1, 'K')),
+    kinetics = Arrhenius(A=(5.47e+12, 'cm^3/(mol*s)'), n=0, Ea=(6907, 'cal/mol'), T0=(1, 'K')),
     shortDesc = u"""Table 2, R3: EA H abstraction""",
 )
 
 entry(
     index = 4,
     label = "NCC + CH3 <=> CH2CH2NH2 + CH4",
     degeneracy = 1,
-    kinetics = Arrhenius(A=(3.28e-04, 'cm^3/(mol*s)'), n=4.85, Ea=(7000, 'cal/mol'), T0=(1, 'K')),
+    kinetics = Arrhenius(A=(6.00e+12, 'cm^3/(mol*s)'), n=0, Ea=(12620, 'cal/mol'), T0=(1, 'K')),
     shortDesc = u"""Table 2, R4: EA H abstraction""",
 )
 
 entry(
     index = 5,
     label = "NCC + CH3 <=> CH3CHNH2 + CH4",
     degeneracy = 1,
-    kinetics = Arrhenius(A=(2.76e-02, 'cm^3/(mol*s)'), n=4.23, Ea=(4200, 'cal/mol'), T0=(1, 'K')),
+    kinetics = Arrhenius(A=(1.23e+13, 'cm^3/(mol*s)'), n=0, Ea=(7911, 'cal/mol'), T0=(1, 'K')),
     shortDesc = u"""Table 2, R5: EA H abstraction""",
 )
 
 entry(
     index = 6,
     label = "NCC + CH3 <=> CH3CH2NH + CH4",
     degeneracy = 1,
-    kinetics = Arrhenius(A=(1.27e-02, 'cm^3/(mol*s)'), n=4.41, Ea=(4800, 'cal/mol'), T0=(1, 'K')),
+    kinetics = Arrhenius(A=(2.23e+12, 'cm^3/(mol*s)'), n=0, Ea=(9441, 'cal/mol'), T0=(1, 'K')),
     shortDesc = u"""Table 2, R6: EA H abstraction""",
 )
 
 entry(
     index = 7,
     label = "NCC + NH2 <=> CH2CH2NH2 + NH3",
     degeneracy = 1,
-    kinetics = Arrhenius(A=(1.44e-02, 'cm^3/(mol*s)'), n=4.43, Ea=(3600, 'cal/mol'), T0=(1, 'K')),
+    kinetics = Arrhenius(A=(9.21e+12, 'cm^3/(mol*s)'), n=0, Ea=(9393, 'cal/mol'), T0=(1, 'K')),
     shortDesc = u"""Table 2, R7: EA H abstraction""",
 )
 
 entry(
     index = 8,
     label = "NCC + NH2 <=> CH3CHNH2 + NH3",
     degeneracy = 1,
-    kinetics = Arrhenius(A=(1.28e+00, 'cm^3/(mol*s)'), n=3.75, Ea=(1000, 'cal/mol'), T0=(1, 'K')),
+    kinetics = Arrhenius(A=(8.01e+12, 'cm^3/(mol*s)'), n=0, Ea=(4493, 'cal/mol'), T0=(1, 'K')),
     shortDesc = u"""Table 2, R8: EA H abstraction""",
 )
 
 entry(
     index = 9,
     label = "NCC + NH2 <=> CH3CH2NH + NH3",
     degeneracy = 1,
-    kinetics = Arrhenius(A=(9.73e-02, 'cm^3/(mol*s)'), n=4.03, Ea=(1900, 'cal/mol'), T0=(1, 'K')),
+    kinetics = Arrhenius(A=(2.14e+12, 'cm^3/(mol*s)'), n=0, Ea=(5927, 'cal/mol'), T0=(1, 'K')),
     shortDesc = u"""Table 2, R9: EA H abstraction""",
 )