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mjohnson541ssun30
mjohnson541
authored and
ssun30
committed
train Cation_R_Recombination
1 parent bd15dd8 commit 14b9d90

2 files changed

Lines changed: 157 additions & 25 deletions

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‎input/kinetics/families/Cation_R_Recombination/groups.py‎

Lines changed: 74 additions & 13 deletions
Original file line numberDiff line numberDiff line change
@@ -2,8 +2,8 @@
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# encoding: utf-8
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name = "Cation_R_Recombination/groups"
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shortDesc = u""
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longDesc = u"""
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shortDesc = ""
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longDesc = """
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"""
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@@ -19,6 +19,7 @@
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autoGenerated = True
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allowChargedSpecies = True
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electrons = -1
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recipe(actions=[
@@ -30,31 +31,91 @@
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entry(
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index = 0,
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label = "Root",
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group =
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group =
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"""
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1 *1 Li+ u0 p0 c+1
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2 *2 R u1
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2 *2 R u1
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""",
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kinetics = None,
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)
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entry(
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index = 1,
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label = "Root_2R->C",
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group =
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"""
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1 *1 Li+ u0 p0 c+1
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2 *2 C u1
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""",
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kinetics = None,
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)
4152

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entry(
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index = 2,
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label = "Root_2R->C_Ext-2C-R",
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group =
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"""
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1 *1 Li+ u0 p0 c+1
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2 *2 C u1 {3,[S,D,T,B,Q]}
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3 R!H ux {2,[S,D,T,B,Q]}
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""",
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kinetics = None,
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)
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43-
tree(
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entry(
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index = 3,
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label = "Root_N-2R->C",
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group =
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"""
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L1: Root
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1 *1 Li+ u0 p0 c+1
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2 *2 [S,F,I,O,Br,Si,P,Li,H,Cl,N] u1
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""",
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kinetics = None,
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)
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entry(
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index = 4,
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label = "Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R",
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group =
4680
"""
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1 *1 Li+ u0 p0 c+1
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2 *2 [S,F,I,O,Br,Si,P,Li,H,Cl,N] u1 {3,[S,D,T,B,Q]}
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3 R!H ux {2,[S,D,T,B,Q]}
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""",
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kinetics = None,
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)
4887

49-
forbidden(
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label = "Cl",
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group =
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entry(
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index = 5,
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label = "Root_N-2R->C_2BrClFHILiNOPSSi->S",
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group =
5292
"""
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1 * Cl u1
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1 *1 Li+ u0 p0 c+1
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2 *2 S u1
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""",
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shortDesc = u"""""",
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longDesc =
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u"""
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kinetics = None,
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)
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entry(
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index = 6,
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label = "Root_N-2R->C_N-2BrClFHILiNOPSSi->S",
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group =
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"""
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1 *1 Li+ u0 p0 c+1
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2 *2 N u1
59106
""",
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kinetics = None,
60108
)
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tree(
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"""
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L1: Root
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L2: Root_2R->C
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L3: Root_2R->C_Ext-2C-R
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L2: Root_N-2R->C
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L3: Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R
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L3: Root_N-2R->C_2BrClFHILiNOPSSi->S
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L3: Root_N-2R->C_N-2BrClFHILiNOPSSi->S
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"""
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)
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‎input/kinetics/families/Cation_R_Recombination/rules.py‎

Lines changed: 83 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -2,20 +2,91 @@
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# encoding: utf-8
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name = "Cation_R_Recombination/rules"
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shortDesc = u""
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longDesc = u"""
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shortDesc = ""
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longDesc = """
7+
78
"""
89
entry(
9-
index = 0,
10+
index = 1,
1011
label = "Root",
11-
kinetics = ArrheniusChargeTransferBM(A=(7.25239e+06,'m^3/(mol*s)'), n=0.211611, w0=(159759,'J/mol'), E0=(7480.68,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0396322771044, var=5.01691061618, Tref=1000.0, N=145, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root
12-
Total Standard Deviation in ln(k): 4.58987665919"""),
13-
rank = 0,
14-
shortDesc = u"""BM rule fitted to 2 training reactions at node Root
15-
Total Standard Deviation in ln(k): 4.58987665919""",
16-
longDesc =
17-
u"""
18-
BM rule fitted to 2 training reactions at node Root
19-
Total Standard Deviation in ln(k): 4.58987665919
12+
kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[33460.9,-0.743262,-0.00216677,8.22742e-07], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 5 training reactions at node Root"""),
13+
rank = 11,
14+
shortDesc = """Marcus rule fitted to 5 training reactions at node Root""",
15+
longDesc =
16+
"""
17+
Marcus rule fitted to 5 training reactions at node Root
18+
""",
19+
)
20+
21+
entry(
22+
index = 2,
23+
label = "Root_2R->C",
24+
kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51487.7,-0.166019,-0.00176034,4.42738e-07], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 2 training reactions at node Root_2R->C"""),
25+
rank = 11,
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shortDesc = """Marcus rule fitted to 2 training reactions at node Root_2R->C""",
27+
longDesc =
28+
"""
29+
Marcus rule fitted to 2 training reactions at node Root_2R->C
30+
""",
31+
)
32+
33+
entry(
34+
index = 3,
35+
label = "Root_N-2R->C",
36+
kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[21443.1,-1.12809,-0.00243772,1.07608e-06], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 3 training reactions at node Root_N-2R->C"""),
37+
rank = 11,
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shortDesc = """Marcus rule fitted to 3 training reactions at node Root_N-2R->C""",
39+
longDesc =
40+
"""
41+
Marcus rule fitted to 3 training reactions at node Root_N-2R->C
42+
""",
43+
)
44+
45+
entry(
46+
index = 4,
47+
label = "Root_2R->C_Ext-2C-R",
48+
kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51072.9,0.770449,0.00461441,-2.38037e-06], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_2R->C_Ext-2C-R"""),
49+
rank = 11,
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shortDesc = """Marcus rule fitted to 1 training reactions at node Root_2R->C_Ext-2C-R""",
51+
longDesc =
52+
"""
53+
Marcus rule fitted to 1 training reactions at node Root_2R->C_Ext-2C-R
2054
""",
2155
)
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57+
entry(
58+
index = 5,
59+
label = "Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R",
60+
kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[22140,-3.52755,-0.00528491,2.76922e-06], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R"""),
61+
rank = 11,
62+
shortDesc = """Marcus rule fitted to 1 training reactions at node Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R""",
63+
longDesc =
64+
"""
65+
Marcus rule fitted to 1 training reactions at node Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R
66+
""",
67+
)
68+
69+
entry(
70+
index = 6,
71+
label = "Root_N-2R->C_2BrClFHILiNOPSSi->S",
72+
kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[20364.7,0.177444,-0.000702861,-3.39533e-08], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_N-2R->C_2BrClFHILiNOPSSi->S"""),
73+
rank = 11,
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shortDesc = """Marcus rule fitted to 1 training reactions at node Root_N-2R->C_2BrClFHILiNOPSSi->S""",
75+
longDesc =
76+
"""
77+
Marcus rule fitted to 1 training reactions at node Root_N-2R->C_2BrClFHILiNOPSSi->S
78+
""",
79+
)
80+
81+
entry(
82+
index = 7,
83+
label = "Root_N-2R->C_N-2BrClFHILiNOPSSi->S",
84+
kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[21824.5,-0.0341626,-0.0013254,4.92966e-07], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_N-2R->C_N-2BrClFHILiNOPSSi->S"""),
85+
rank = 11,
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shortDesc = """Marcus rule fitted to 1 training reactions at node Root_N-2R->C_N-2BrClFHILiNOPSSi->S""",
87+
longDesc =
88+
"""
89+
Marcus rule fitted to 1 training reactions at node Root_N-2R->C_N-2BrClFHILiNOPSSi->S
90+
""",
91+
)
92+

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