H2O NH3 CO2 HNCO urea(g) cya(g) HCN(g) N2 mela(g) O2 NO C2N2
DCSLMAX=25
urea(l) 1320
HNCO(l) 1140
NH3(l) 700
biu(l) 1470
triu(l) 1547
H2NCN(l) 1069
Dcd(l) 1049
H2O(l) 998
urea(aq) 1100
NH3(aq) 700
HNCO(aq) 1140
ammd(s) 1573
g-C3N4 1900
ammn(s) 2220
melam(s) 1900
mela(s) 1260
melem(s) 1717
melon(s) 1900
H2NCN(s) 1282
Dcd(s) 1404
urea(s) 1320
biu(s) 1470
triu(s) 1547
cya(s) 2500
ammd(s) > 2 HNCO + H2NCN(s)
A/cm_units = 1.5e11
Ea/kJ_mol = 175.67
3 ammd(s) > 2 ammn(s) + H2NCN(s) + 2 CO2
ammd(s) 1
A/cm_units = 8.5e10
Ea/kJ_mol = 185.67
3 ammd(s) > melem(s) + H2NCN(s) + 3 CO2
A/cm_units = 9.0e14
Ea/kJ_mol = 185.67
ammn(s) > HNCO + 2 H2NCN(s)
A/cm_units = 3.0e10
Ea/kJ_mol = 187.67
3 ammn(s) > melem(s) + 3 HNCO + 3 NH3
A/cm_units = 8.0e14
Ea/kJ_mol = 200.67
2 H2NCN(l) > Dcd(s)
A/cm_units = 9.0e12
Ea/kJ_mol = 115.67
3 Dcd(l) > 2 mela(s)
Dcd(s) 1
A/cm_units = 6.0e15
Ea/kJ_mol = 165.67
2 mela(s) > melam(s) + NH3
A/cm_units = 5.0e9
Ea/kJ_mol = 140.67
3 Dcd(l) > 6 HCN(g) + 2 NH3 + 2 N2
Dcd(s) 1
A/cm_units = 1.7e14
Ea/kJ_mol = 165.67
melam(s) > melem(s) + NH3
A/cm_units = 3.0e14
Ea/kJ_mol = 215.67
melam(s) > NH3 + 6 HCN(g) + 2 N2
A/cm_units = 0.6e14 #1.2
Ea/kJ_mol = 215.67
melem(s) > 2 g-C3N4 + 2 NH3
A/cm_units = 1.2e5
Ea/kJ_mol = 130.71
melem(s) > melon(s) + NH3
A/cm_units = 2.5e5
Ea/kJ_mol = 130.71
#Homogeneous Reactions proposed by Tischer et al., doi:10.1039/c9cp01529a.
urea(l) + HNCO(l) = biu(s)
A/SIunits = 1e-4
Ea/kJ_mol = 0
urea(l) + HNCO(l) = biu(l)
A/SIunits = 1e-4
Ea/kJ_mol = 0
biu(l) + HNCO(l) = triu(s)
A/SIunits = 1e-4
Ea/kJ_mol = 0
triu(s) > cya(s) + NH3
A/SIunits = 1.2e2
Ea/kJ_mol = 42
triu(s) > ammd(s) + H2O
A/SIunits = 0.3e2
Ea/kJ_mol = 42
mela(s) > mela(g)
A/SIunits = 9e5
Ea/kJ_mol = 141.30
2 g-C3N4 > 3 C2N2 + N2
g-C3N4 1
A/SIunits = 2.8E1
beta = 0
Ea/kJ_mol = 149.72
5 melon(s) > 9 C2N2 + 12 HCN(g) + NH3 + 7 N2
melon(s) 1
A/SIunits = 3.0E1
beta = 0
Ea/kJ_mol = 149.72
melon(s) > 2 g-C3N4 + NH3
melon(s) 1
A/SIunits = 0.75E1
beta = 0
Ea/kJ_mol = 149.72
H2NCN(s) = H2NCN(l)
A/SIunits = 0.088
Dcd(s) = Dcd(l)
A/SIunits = 0.088
#Interphase Reactions proposed by Tischer et al., doi:10.1039/c9cp01529a.
#Reaktion 1 in Brack, geƤndert
cya(s) > cya(g)
A/SIunits = 3e4
Ea/kJ_mol = 141.30
urea(l) + urea(l) > biu(l) + NH3
A/SIunits = 3.5e0
Ea/kJ_mol = 99
biu(l) + urea(l) > triu(s) + NH3
A/SIunits = 2e2
Ea/kJ_mol = 116.50
H2O = H2O(l)
A/SIunits = 0.086
beta=0.5
urea(g) = urea(l)
A/SIunits = 0.086
beta=0.5
NH3 = NH3(l)
A/SIunits = 0.088
beta=0.5
NH3 = NH3(aq)
A/SIunits = 0.088
beta=0.5
NH3(aq) = NH3(l)
A/SIunits = 0.088
beta=0.5
urea(aq) = urea(s)
A/SIunits = 0.047
beta=0.5
urea(aq) = urea(l)
A/SIunits = 0.047
beta=0.5
HNCO = HNCO(l)
A/SIunits = 0.055
beta=0.5
HNCO = HNCO(aq)
A/SIunits = 0.055
beta=0.5
HNCO(aq) = HNCO(l)
A/SIunits = 0.055
beta=0.5
urea(l) = urea(s)
A/SIunits = 1e-6
biu(l) = biu(s)
A/SIunits = 1e-6