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GalacticBobsterGalacticBobster
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Added VT, VV transitions from Cravens 87 paper
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+986
-16
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6 files changed

+986
-16
lines changed

‎src/CustomRate.cpp‎

Lines changed: 16 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -291,6 +291,22 @@ H2_v1 + H2_v5 => H2 + H2_v6
291291

292292

293293
//Reversible reactions for H2-H2 VT transition
294+
if(Equation == "2 H2 => H2 + H2_v1"){
295+
int vVal = 1;
296+
double rateValue = 1.0;
297+
// std::cout << "calculation is happening" << std::endl;
298+
if(Temp < 500){
299+
rateValue = 1.59E-11*exp(-78.75/pow(Temp, 1/3));
300+
}
301+
if(Temp >= 500){
302+
rateValue = 2.14E-9*exp(-117.7/pow(Temp, 1/3));
303+
}
304+
305+
double del = 1.3 - (0.3*(Temp - 500)/700);
306+
rateValue = rateValue*exp(del*(vVal -1))*exp(-1*(E0)/(Kbe*Temp));
307+
NetworkName->setMultiplier(inumRxn, rateValue);
308+
}
309+
294310
if(Equation == "H2 + H2_v1 => H2 + H2_v2"){
295311
int vVal = 2;
296312
double rateValue = 1.0;

‎tests/IonRatesJEDI001.inp‎

Lines changed: 24 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -59,14 +59,22 @@ CH4 = 0.0018
5959
#C2H6 -> 2 CH3 = VULCAN_Diss,/data4/ananyo/models/C3M/data/VULCAN/C2H6/C2H6_cross.csv
6060

6161
<custom>
62-
H2 + H2_v1 -> H2 + H2 = 1
62+
H2 + H2_v1 -> 2 H2 = 1
6363
H2 + H2_v2 -> H2 + H2_v1 = 1
6464
H2 + H2_v3 -> H2 + H2_v2 = 1
6565
H2 + H2_v4 -> H2 + H2_v3 = 1
6666
H2 + H2_v5 -> H2 + H2_v4 = 1
6767
H2 + H2_v6 -> H2 + H2_v5 = 1
6868
H2 + H2_v7 -> H2 + H2_v6 = 1
6969
H2 + H2_v8 -> H2 + H2_v7 = 1
70+
2 H2 -> H2 + H2_v1 = 1
71+
H2 + H2_v1 -> H2 + H2_v2 = 1
72+
H2 + H2_v2 -> H2 + H2_v3 = 1
73+
H2 + H2_v3 -> H2 + H2_v4 = 1
74+
H2 + H2_v4 -> H2 + H2_v5 = 1
75+
H2 + H2_v5 -> H2 + H2_v6 = 1
76+
H2 + H2_v6 -> H2 + H2_v7 = 1
77+
H2 + H2_v7 -> H2 + H2_v8 = 1
7078
H + H2_v1 -> H + H2 = 1
7179
H + H2_v2 -> H + H2_v1 = 1
7280
H + H2_v3 -> H + H2_v2 = 1
@@ -75,8 +83,20 @@ H + H2_v5 -> H + H2_v4 = 1
7583
H + H2_v6 -> H + H2_v5 = 1
7684
H + H2_v7 -> H + H2_v6 = 1
7785
H + H2_v8 -> H + H2_v7 = 1
78-
H2_v1 + H2 -> H2 + H2_v1 = 1
79-
H2_v1 + H2_v1 -> H2 + H2_v2 = 1
86+
H + H2 -> H + H2_v1 = 1
87+
H + H2_v1 -> H + H2_v2 = 1
88+
H + H2_v2 -> H + H2_v3 = 1
89+
H + H2_v3 -> H + H2_v4 = 1
90+
H + H2_v4 -> H + H2_v5 = 1
91+
H + H2_v5 -> H + H2_v6 = 1
92+
H + H2_v6 -> H + H2_v7 = 1
93+
H + H2_v7 -> H + H2_v8 = 1
94+
H2_v2 + H2 -> 2 H2_v1 = 1
95+
H2_v3 + H2 -> H2_v2 + H2_v1 = 1
96+
H2_v4 + H2 -> H2_v3 + H2_v1 = 1
97+
H2_v5 + H2 -> H2_v4 + H2_v1 = 1
98+
H2_v6 + H2 -> H2_v5 + H2_v1 = 1
99+
2 H2_v1 -> H2 + H2_v2 = 1
80100
H2_v1 + H2_v2 -> H2 + H2_v3 = 1
81101
H2_v1 + H2_v3 -> H2 + H2_v4 = 1
82102
H2_v1 + H2_v4 -> H2 + H2_v5 = 1
@@ -94,7 +114,7 @@ species = H2, He, H, CH4, CH3, C, C2, C2H2, C2H, C2H3, C2H4, C2H5, C2H6, C3H6, H
94114
<integrator>
95115
nSteps = 50
96116
dt = 1E-10
97-
Tmax = 1
117+
Tmax = 100
98118
Tstart = 0
99119
Tprecp = 10
100120

‎tests/IonRatesJEDI01.inp‎

Lines changed: 24 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -59,14 +59,22 @@ CH4 = 0.0018
5959
#C2H6 -> 2 CH3 = VULCAN_Diss,/data4/ananyo/models/C3M/data/VULCAN/C2H6/C2H6_cross.csv
6060

6161
<custom>
62-
H2 + H2_v1 -> H2 + H2 = 1
62+
H2 + H2_v1 -> 2 H2 = 1
6363
H2 + H2_v2 -> H2 + H2_v1 = 1
6464
H2 + H2_v3 -> H2 + H2_v2 = 1
6565
H2 + H2_v4 -> H2 + H2_v3 = 1
6666
H2 + H2_v5 -> H2 + H2_v4 = 1
6767
H2 + H2_v6 -> H2 + H2_v5 = 1
6868
H2 + H2_v7 -> H2 + H2_v6 = 1
6969
H2 + H2_v8 -> H2 + H2_v7 = 1
70+
2 H2 -> H2 + H2_v1 = 1
71+
H2 + H2_v1 -> H2 + H2_v2 = 1
72+
H2 + H2_v2 -> H2 + H2_v3 = 1
73+
H2 + H2_v3 -> H2 + H2_v4 = 1
74+
H2 + H2_v4 -> H2 + H2_v5 = 1
75+
H2 + H2_v5 -> H2 + H2_v6 = 1
76+
H2 + H2_v6 -> H2 + H2_v7 = 1
77+
H2 + H2_v7 -> H2 + H2_v8 = 1
7078
H + H2_v1 -> H + H2 = 1
7179
H + H2_v2 -> H + H2_v1 = 1
7280
H + H2_v3 -> H + H2_v2 = 1
@@ -75,8 +83,20 @@ H + H2_v5 -> H + H2_v4 = 1
7583
H + H2_v6 -> H + H2_v5 = 1
7684
H + H2_v7 -> H + H2_v6 = 1
7785
H + H2_v8 -> H + H2_v7 = 1
78-
H2_v1 + H2 -> H2 + H2_v1 = 1
79-
H2_v1 + H2_v1 -> H2 + H2_v2 = 1
86+
H + H2 -> H + H2_v1 = 1
87+
H + H2_v1 -> H + H2_v2 = 1
88+
H + H2_v2 -> H + H2_v3 = 1
89+
H + H2_v3 -> H + H2_v4 = 1
90+
H + H2_v4 -> H + H2_v5 = 1
91+
H + H2_v5 -> H + H2_v6 = 1
92+
H + H2_v6 -> H + H2_v7 = 1
93+
H + H2_v7 -> H + H2_v8 = 1
94+
H2_v2 + H2 -> 2 H2_v1 = 1
95+
H2_v3 + H2 -> H2_v2 + H2_v1 = 1
96+
H2_v4 + H2 -> H2_v3 + H2_v1 = 1
97+
H2_v5 + H2 -> H2_v4 + H2_v1 = 1
98+
H2_v6 + H2 -> H2_v5 + H2_v1 = 1
99+
2 H2_v1 -> H2 + H2_v2 = 1
80100
H2_v1 + H2_v2 -> H2 + H2_v3 = 1
81101
H2_v1 + H2_v3 -> H2 + H2_v4 = 1
82102
H2_v1 + H2_v4 -> H2 + H2_v5 = 1
@@ -94,7 +114,7 @@ species = H2, He, H, CH4, CH3, C, C2, C2H2, C2H, C2H3, C2H4, C2H5, C2H6, C3H6, H
94114
<integrator>
95115
nSteps = 50
96116
dt = 1E-10
97-
Tmax = 1
117+
Tmax = 100
98118
Tstart = 0
99119
Tprecp = 10
100120

‎tests/IonRatesJEDIonly.inp‎

Lines changed: 24 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -59,14 +59,22 @@ CH4 = 0.0018
5959
#C2H6 -> 2 CH3 = VULCAN_Diss,/data4/ananyo/models/C3M/data/VULCAN/C2H6/C2H6_cross.csv
6060

6161
<custom>
62-
H2 + H2_v1 -> H2 + H2 = 1
62+
H2 + H2_v1 -> 2 H2 = 1
6363
H2 + H2_v2 -> H2 + H2_v1 = 1
6464
H2 + H2_v3 -> H2 + H2_v2 = 1
6565
H2 + H2_v4 -> H2 + H2_v3 = 1
6666
H2 + H2_v5 -> H2 + H2_v4 = 1
6767
H2 + H2_v6 -> H2 + H2_v5 = 1
6868
H2 + H2_v7 -> H2 + H2_v6 = 1
6969
H2 + H2_v8 -> H2 + H2_v7 = 1
70+
2 H2 -> H2 + H2_v1 = 1
71+
H2 + H2_v1 -> H2 + H2_v2 = 1
72+
H2 + H2_v2 -> H2 + H2_v3 = 1
73+
H2 + H2_v3 -> H2 + H2_v4 = 1
74+
H2 + H2_v4 -> H2 + H2_v5 = 1
75+
H2 + H2_v5 -> H2 + H2_v6 = 1
76+
H2 + H2_v6 -> H2 + H2_v7 = 1
77+
H2 + H2_v7 -> H2 + H2_v8 = 1
7078
H + H2_v1 -> H + H2 = 1
7179
H + H2_v2 -> H + H2_v1 = 1
7280
H + H2_v3 -> H + H2_v2 = 1
@@ -75,8 +83,20 @@ H + H2_v5 -> H + H2_v4 = 1
7583
H + H2_v6 -> H + H2_v5 = 1
7684
H + H2_v7 -> H + H2_v6 = 1
7785
H + H2_v8 -> H + H2_v7 = 1
78-
H2_v1 + H2 -> H2 + H2_v1 = 1
79-
H2_v1 + H2_v1 -> H2 + H2_v2 = 1
86+
H + H2 -> H + H2_v1 = 1
87+
H + H2_v1 -> H + H2_v2 = 1
88+
H + H2_v2 -> H + H2_v3 = 1
89+
H + H2_v3 -> H + H2_v4 = 1
90+
H + H2_v4 -> H + H2_v5 = 1
91+
H + H2_v5 -> H + H2_v6 = 1
92+
H + H2_v6 -> H + H2_v7 = 1
93+
H + H2_v7 -> H + H2_v8 = 1
94+
H2_v2 + H2 -> 2 H2_v1 = 1
95+
H2_v3 + H2 -> H2_v2 + H2_v1 = 1
96+
H2_v4 + H2 -> H2_v3 + H2_v1 = 1
97+
H2_v5 + H2 -> H2_v4 + H2_v1 = 1
98+
H2_v6 + H2 -> H2_v5 + H2_v1 = 1
99+
2 H2_v1 -> H2 + H2_v2 = 1
80100
H2_v1 + H2_v2 -> H2 + H2_v3 = 1
81101
H2_v1 + H2_v3 -> H2 + H2_v4 = 1
82102
H2_v1 + H2_v4 -> H2 + H2_v5 = 1
@@ -94,7 +114,7 @@ species = H2, He, H, CH4, CH3, C, C2, C2H2, C2H, C2H3, C2H4, C2H5, C2H6, C3H6, H
94114
<integrator>
95115
nSteps = 50
96116
dt = 1E-10
97-
Tmax = 1
117+
Tmax = 100
98118
Tstart = 0
99119
Tprecp = 10
100120

‎tests/IonRatesUVS.inp‎

Lines changed: 24 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -59,14 +59,22 @@ CH4 = 0.0018
5959
#C2H6 -> 2 CH3 = VULCAN_Diss,/data4/ananyo/models/C3M/data/VULCAN/C2H6/C2H6_cross.csv
6060

6161
<custom>
62-
H2 + H2_v1 -> H2 + H2 = 1
62+
H2 + H2_v1 -> 2 H2 = 1
6363
H2 + H2_v2 -> H2 + H2_v1 = 1
6464
H2 + H2_v3 -> H2 + H2_v2 = 1
6565
H2 + H2_v4 -> H2 + H2_v3 = 1
6666
H2 + H2_v5 -> H2 + H2_v4 = 1
6767
H2 + H2_v6 -> H2 + H2_v5 = 1
6868
H2 + H2_v7 -> H2 + H2_v6 = 1
6969
H2 + H2_v8 -> H2 + H2_v7 = 1
70+
2 H2 -> H2 + H2_v1 = 1
71+
H2 + H2_v1 -> H2 + H2_v2 = 1
72+
H2 + H2_v2 -> H2 + H2_v3 = 1
73+
H2 + H2_v3 -> H2 + H2_v4 = 1
74+
H2 + H2_v4 -> H2 + H2_v5 = 1
75+
H2 + H2_v5 -> H2 + H2_v6 = 1
76+
H2 + H2_v6 -> H2 + H2_v7 = 1
77+
H2 + H2_v7 -> H2 + H2_v8 = 1
7078
H + H2_v1 -> H + H2 = 1
7179
H + H2_v2 -> H + H2_v1 = 1
7280
H + H2_v3 -> H + H2_v2 = 1
@@ -75,8 +83,20 @@ H + H2_v5 -> H + H2_v4 = 1
7583
H + H2_v6 -> H + H2_v5 = 1
7684
H + H2_v7 -> H + H2_v6 = 1
7785
H + H2_v8 -> H + H2_v7 = 1
78-
H2_v1 + H2 -> H2 + H2_v1 = 1
79-
H2_v1 + H2_v1 -> H2 + H2_v2 = 1
86+
H + H2 -> H + H2_v1 = 1
87+
H + H2_v1 -> H + H2_v2 = 1
88+
H + H2_v2 -> H + H2_v3 = 1
89+
H + H2_v3 -> H + H2_v4 = 1
90+
H + H2_v4 -> H + H2_v5 = 1
91+
H + H2_v5 -> H + H2_v6 = 1
92+
H + H2_v6 -> H + H2_v7 = 1
93+
H + H2_v7 -> H + H2_v8 = 1
94+
H2_v2 + H2 -> 2 H2_v1 = 1
95+
H2_v3 + H2 -> H2_v2 + H2_v1 = 1
96+
H2_v4 + H2 -> H2_v3 + H2_v1 = 1
97+
H2_v5 + H2 -> H2_v4 + H2_v1 = 1
98+
H2_v6 + H2 -> H2_v5 + H2_v1 = 1
99+
2 H2_v1 -> H2 + H2_v2 = 1
80100
H2_v1 + H2_v2 -> H2 + H2_v3 = 1
81101
H2_v1 + H2_v3 -> H2 + H2_v4 = 1
82102
H2_v1 + H2_v4 -> H2 + H2_v5 = 1
@@ -94,7 +114,7 @@ species = H2, He, H, CH4, CH3, C, C2, C2H2, C2H, C2H3, C2H4, C2H5, C2H6, C3H6, H
94114
<integrator>
95115
nSteps = 50
96116
dt = 1E-10
97-
Tmax = 1
117+
Tmax = 100
98118
Tstart = 0
99119
Tprecp = 10
100120

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