Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

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

Merged
merged 1 commit into from
Oct 18, 2017
Merged

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

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
72 changes: 42 additions & 30 deletions input/kinetics/families/H_Abstraction/training/reactions.py
View file
Open in desktop
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'),
Copy link
Contributor

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

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.

Copy link
Member Author

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

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)
""",
)
Expand Down
Loading