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Updated the ethylamine H abstraction reactions by H/CH3/NH2 #217

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Oct 18, 2017
Merged

Updated the ethylamine H abstraction reactions by H/CH3/NH2 #217

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72 changes: 42 additions & 30 deletions input/kinetics/families/H_Abstraction/training/reactions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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'),
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Is it possible to list the source (journal doi) in the long description for these entries? Just in case the library and training reactions get separated (or the library indexes change), it may be good to have the source directly from the training reaction.

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Done

Expand All @@ -1528,6 +1528,7 @@
longDesc =
u"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
""",
)

Expand All @@ -1536,9 +1537,9 @@
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'),
Expand All @@ -1548,6 +1549,7 @@
longDesc =
u"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
""",
)

Expand All @@ -1556,9 +1558,9 @@
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'),
Expand All @@ -1568,6 +1570,7 @@
longDesc =
u"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
""",
)

Expand All @@ -1576,9 +1579,9 @@
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'),
Expand All @@ -1588,6 +1591,7 @@
longDesc =
u"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
""",
)

Expand All @@ -1596,9 +1600,9 @@
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'),
Expand All @@ -1608,6 +1612,7 @@
longDesc =
u"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
""",
)

Expand All @@ -1616,9 +1621,9 @@
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'),
Expand All @@ -1628,6 +1633,7 @@
longDesc =
u"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
""",
)

Expand All @@ -1636,9 +1642,9 @@
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'),
Expand All @@ -1648,6 +1654,7 @@
longDesc =
u"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
""",
)

Expand All @@ -1656,9 +1663,9 @@
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'),
Expand All @@ -1668,6 +1675,7 @@
longDesc =
u"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
""",
)

Expand All @@ -1676,9 +1684,9 @@
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'),
Expand All @@ -1688,6 +1696,7 @@
longDesc =
u"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
""",
)

Expand All @@ -1709,7 +1718,8 @@
u"""
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
The Journal of Physical Chemistry A, 2014, 118, 70-77
doi: 10.1021/jp411141w
(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations)
""",
)
Expand All @@ -1732,7 +1742,8 @@
u"""
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
The Journal of Physical Chemistry A, 2014, 118, 70-77
doi: 10.1021/jp411141w
(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations)
""",
)
Expand All @@ -1755,7 +1766,8 @@
u"""
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
The Journal of Physical Chemistry A, 2014, 118, 70-77
doi: 10.1021/jp411141w
(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations)
""",
)
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