# --------------------------------------------------------------------------------------------------------------------------------------- #
# --------------------------------------------------------------------------------------------------------------------------------------- #
# Reduced mechanism for CH4 and TiCL4 oxidation - Reaction file
# Original reactions taken from:
# - West, R. H. et al., First-principles thermochemistry for the production of TiO2 from TiCl4. J. Phys. Chem. A 2007a, 111, 3560–3565.
# - West, R. H. et al., A detailed kinetic model for combustion synthesis of titania from TiCl4. Combust. Flame 2009, 156, 1764–1770.
# - Bowman, C. et al. GRI-Mech2.11,http://www.me.berkeley. edu/gri_mech/
# - Shah, J. J. and Fox, R. O. Computational fluid dynamics simulation of chemical reactors: Application of in situ adaptive tabulation 
#   to methane thermochlorination chemistry. Ind. Eng. Chem. Res. 1999, 38, 4200–4212.
# Detailed on the reduction procedure can be found in Mehta, Fox, Pepiot, IECR 2015 (in review)
# --------------------------------------------------------------------------------------------------------------------------------------- #
# --------------------------------------------------------------------------------------------------------------------------------------- #
let allowed atoms be  O, CL, TI, AR, H, C, N.
let additional species be N2, AR.
let temperature exponent be n_k.
let order of reaction be n.
let units for A be [ cm^(3(n-1)) / ( s * mole^(n-1) * K^n_k ) ].
let units for E be [ kJ / mole ].
let steadystates be CH2GSG-CH2 CH CH2 C2H3 TIO2CL2 HCO CH3O TI3O4CL4 C2H5 CH2CL CHCL2 CH2CL2 CHCL3 H2O2 TI2O3CL3. 



# ------------------------------------------------------- #
#                        CH4 CHEMISTRY                    #
# ------------------------------------------------------- #


# --- H reactions --- #

1: 2 H + M5 -> H2 + M5	{ a = 1.000e+18 n = -1.000 E =  0.000 }
2: 2 H + H2O -> H2 + H2O	{ a = 6.000e+19 n = -1.250 E =  0.000 }


# --- O reactions --- #

3f: O + H2 -> H + OH	{ a = 5.000e+04 n = 2.670 E = 26.320 }
3b:  OH + H -> H2 + O	{ a = 2.974e+04 n = 2.635 E = 18.430 }
4f: O + CL2 -> CLO + CL	{ a = 4.460e+12 n = 0.000 E = 13.720 }
4b:  CL + CLO -> CL2 + O	{ a = 7.504e+12 n = -0.117 E = 20.000 }
5: TICL3 + O -> TIOCL2 + CL	{ a = 1.000e+13 n = 0.000 E =  0.000 }

# --- OH reactions --- #

6f: 2 OH + M20 -> H2O2 + M20	{ a = 2.300e+18 n = -0.900 E = -7.113
				  ai = 7.400e+13 ni = -0.370 Ei =  0.000
	 fca = 2.654e-01 fcta = 9.400e+01 fcb = 7.346e-01 fctb = 1.756e+03 fcc = 1.000e+00 fctc = 5.182e+03 }
6b:  H2O2 + M20 -> 2 OH + M20	{ a = 8.285e+23 n = -1.921 E = 211.200
				  ai = 2.665e+19 ni = -1.391 Ei = 218.300
	 fca = 2.654e-01 fcta = 9.400e+01 fcb = 7.346e-01 fctb = 1.756e+03 fcc = 1.000e+00 fctc = 5.182e+03 }
7f: 2 OH -> O + H2O	{ a = 3.570e+04 n = 2.400 E = -8.828 }
7b:  H2O + O -> 2 OH	{ a = 6.657e+05 n = 2.330 E = 63.900 }
8: H + OH + M6 -> H2O + M6	{ a = 2.200e+22 n = -2.000 E =  0.000 }
9f: OH + H2 -> H + H2O	{ a = 2.160e+08 n = 1.510 E = 14.350 }
9b:  H2O + H -> H2 + OH	{ a = 2.395e+09 n = 1.405 E = 79.190 }


# --- O2 reactions --- #

10f: TICL3 + O2 + M0 -> TIO2CL3 + M0	{ a = 1.060e+36 n = -6.319 E =  0.000
				  ai = 1.925e+35 ni = -6.577 Ei = 41.380
	 fca = 8.817e-01 fcta = 2.693e+01 fcb = 1.183e-01 fctb = 1.000e+05 fcc = 1.000e+00 fctc = 5.219e+03 }
10b:  TIO2CL3 + M0 -> O2 + TICL3 + M0	{ a = 1.076e+46 n = -8.769 E = 281.600
				  ai = 1.953e+45 ni = -9.027 Ei = 323.000
	 fca = 8.817e-01 fcta = 2.693e+01 fcb = 1.183e-01 fctb = 1.000e+05 fcc = 1.000e+00 fctc = 5.219e+03 }
11f: CL + O2 -> CLO + O	{ a = 8.790e+14 n = 0.000 E = 230.300 }
11b:  O + CLO -> O2 + CL	{ a = 2.639e+14 n = -0.073 E = -20.190 }
12: H + 2 O2 -> HO2 + O2	{ a = 3.000e+20 n = -1.720 E =  0.000 }
13: TICL2 + O2 -> TIOCL2 + O	{ a = 1.000e+13 n = 0.000 E =  0.000 }
14f: H + O2 -> O + OH	{ a = 8.300e+13 n = 0.000 E = 60.300 }
14b:  OH + O -> O2 + H	{ a = 1.646e+11 n = 0.437 E = -12.320 }
15f: H + O2 + M4 -> HO2 + M4	{ a = 2.800e+18 n = -0.860 E =  0.000 }
15b:  HO2 + M4 -> O2 + H + M4	{ a = 4.033e+18 n = -0.872 E = 204.700 }
16: H + O2 + AR -> HO2 + AR	{ a = 7.000e+17 n = -0.800 E =  0.000 }
17f: H + O2 + H2O -> HO2 + H2O	{ a = 9.380e+18 n = -0.760 E =  0.000 }
17b:  H2O + HO2 -> H2O + O2 + H	{ a = 1.351e+19 n = -0.772 E = 204.700 }
18f: H + O2 + N2 -> HO2 + N2	{ a = 3.750e+20 n = -1.720 E =  0.000 }
18b:  N2 + HO2 -> N2 + O2 + H	{ a = 5.402e+20 n = -1.732 E = 204.700 }


# --- HO2 reactions --- #

19: 2 HO2 -> O2 + H2O2	{ a = 4.200e+14 n = 0.000 E = 50.210 }
20: H + HO2 -> O + H2O	{ a = 3.970e+12 n = 0.000 E =  2.807 }
21f: OH + HO2 -> O2 + H2O	{ a = 2.900e+13 n = 0.000 E = -2.092 }
21b:  H2O + O2 -> HO2 + OH	{ a = 5.218e+13 n = 0.257 E = 291.200 }
22f: H + HO2 -> O2 + H2	{ a = 2.800e+13 n = 0.000 E =  4.469 }
22b:  H2 + O2 -> HO2 + H	{ a = 4.543e+12 n = 0.362 E = 232.900 }
23: O + HO2 -> OH + O2	{ a = 2.000e+13 n = 0.000 E =  0.000 }
24: H + HO2 -> 2 OH	{ a = 1.340e+14 n = 0.000 E =  2.657 }
25: 2 HO2 -> O2 + H2O2	{ a = 1.300e+11 n = 0.000 E = -6.820 }


# --- H2O2 reactions --- #

26: OH + H2O2 -> HO2 + H2O	{ a = 1.750e+12 n = 0.000 E =  1.339 }
27f: OH + H2O2 -> HO2 + H2O	{ a = 5.800e+14 n = 0.000 E = 40.000 }
27b:  H2O + HO2 -> H2O2 + OH	{ a = 2.181e+13 n = 0.502 E = 171.700 }
28f: H + H2O2 -> HO2 + H2	{ a = 1.210e+07 n = 2.000 E = 21.760 }
28b:  H2 + HO2 -> H2O2 + H	{ a = 4.103e+04 n = 2.607 E = 88.600 }
29: O + H2O2 -> OH + HO2	{ a = 9.630e+06 n = 2.000 E = 16.740 }

# --- CH reactions --- #

30: CH + O2 -> O + HCO	{ a = 3.300e+13 n = 0.000 E =  0.000 }
31f: CH + H2 -> H + CH2	{ a = 1.107e+08 n = 1.790 E =  6.987 }
31b:  CH2 + H -> H2 + CH	{ a = 1.802e+09 n = 1.498 E = -4.332 }
32: CH + H2O -> H + CH2O	{ a = 1.713e+13 n = 0.000 E = -3.159 }


# --- CH2GSG-CH2 reactions --- #

33f: CH2GSG-CH2 + H2O + M24 -> CH3OH + M24	{ a = 2.700e+38 n = -6.300 E = 12.970
				  ai = 2.000e+13 ni = 0.000 Ei =  0.000
	 fca = 8.493e-01 fcta = 1.340e+02 fcb = 1.507e-01 fctb = 2.383e+03 fcc = 1.000e+00 fctc = 7.265e+03 }
33b:  CH3OH + M24 -> H2O + CH2GSG-CH2 + M24	{ a = 2.340e+45 n = -7.610 E = 408.600
				  ai = 1.733e+20 ni = -1.310 Ei = 395.600
	 fca = 8.493e-01 fcta = 1.340e+02 fcb = 1.507e-01 fctb = 2.383e+03 fcc = 1.000e+00 fctc = 7.265e+03 }
34f: CH2GSG-CH2 + AR -> CH2 + AR	{ a = 9.000e+12 n = 0.000 E =  2.510 }
34b:  AR + CH2 -> AR + CH2GSG-CH2	{ a = 6.562e+12 n = -0.062 E = 39.810 }
35: CH2GSG-CH2 + O2 -> H + OH + CO	{ a = 2.800e+13 n = 0.000 E =  0.000 }
36: CH2GSG-CH2 + O2 -> CO + H2O	{ a = 1.200e+13 n = 0.000 E =  0.000 }
37f: CH2GSG-CH2 + H2O -> CH2 + H2O	{ a = 3.000e+13 n = 0.000 E =  0.000 }
37b:  H2O + CH2 -> H2O + CH2GSG-CH2	{ a = 2.187e+13 n = -0.062 E = 37.300 }
38f: CH2GSG-CH2 + H2 -> CH3 + H	{ a = 7.000e+13 n = 0.000 E =  0.000 }
38b:  H + CH3 -> H2 + CH2GSG-CH2	{ a = 2.256e+16 n = -0.582 E = 68.300 }
39f: CH2GSG-CH2 + N2 -> CH2 + N2	{ a = 1.500e+13 n = 0.000 E =  2.510 }
39b:  N2 + CH2 -> N2 + CH2GSG-CH2	{ a = 1.094e+13 n = -0.062 E = 39.810 }


# --- CH2 reactions --- #

40: CH2 + O2 -> OH + HCO	{ a = 1.320e+13 n = 0.000 E =  6.276 }
41: OH + CH2 -> H + CH2O	{ a = 2.000e+13 n = 0.000 E =  0.000 }
42f: CH2 + H2 -> H + CH3	{ a = 5.000e+05 n = 2.000 E = 30.250 }
42b:  CH3 + H -> H2 + CH2	{ a = 2.210e+08 n = 1.481 E = 61.250 }
43: O + CH2 -> H + HCO	{ a = 8.000e+13 n = 0.000 E =  0.000 }
44f: OH + CH2 -> CH + H2O	{ a = 1.130e+07 n = 2.000 E = 12.550 }
44b:  H2O + CH -> CH2 + OH	{ a = 7.698e+06 n = 2.188 E = 88.710 }
45: H + CH2 + M7 -> CH3 + M7	{ a = 3.200e+27 n = -3.140 E =  5.146
				  ai = 2.500e+16 ni = -0.800 Ei =  0.000
	 fca = 3.200e-01 fcta = 7.800e+01 fcb = 6.800e-01 fctb = 1.995e+03 fcc = 1.000e+00 fctc = 5.590e+03 }

# --- CH3 reactions --- #

46f: H + CH3 + M8 -> CH4 + M8	{ a = 2.477e+33 n = -4.760 E = 10.210
				  ai = 1.270e+16 ni = -0.630 Ei =  1.602
	 fca = 2.170e-01 fcta = 7.400e+01 fcb = 7.830e-01 fctb = 2.941e+03 fcc = 1.000e+00 fctc = 6.964e+03 }
46b:  CH4 + M8 -> CH3 + H + M8	{ a = 1.009e+36 n = -4.921 E = 452.400
				  ai = 5.171e+18 ni = -0.791 Ei = 443.800
	 fca = 2.170e-01 fcta = 7.400e+01 fcb = 7.830e-01 fctb = 2.941e+03 fcc = 1.000e+00 fctc = 6.964e+03 }
47: HO2 + CH3 -> OH + CH3O	{ a = 2.000e+13 n = 0.000 E =  0.000 }
48f: HO2 + CH3 -> O2 + CH4	{ a = 1.000e+12 n = 0.000 E =  0.000 }
48b:  CH4 + O2 -> CH3 + HO2	{ a = 2.827e+14 n = -0.149 E = 237.500 }
49:  CH4 + HO2 -> H2O2 + CH3	{ a = 1.447e+05 n = 2.565 E = 97.580 }
50f: 2 CH3 + M25 -> C2H6 + M25	{ a = 1.770e+50 n = -9.670 E = 26.020
				  ai = 2.120e+16 ni = -0.970 Ei =  2.594
	 fca = 4.675e-01 fcta = 1.510e+02 fcb = 5.325e-01 fctb = 1.038e+03 fcc = 1.000e+00 fctc = 4.970e+03 }
50b:  C2H6 + M25 -> 2 CH3 + M25	{ a = 3.363e+58 n = -11.055 E = 410.900
				  ai = 4.028e+24 ni = -2.355 Ei = 387.400
	 fca = 4.675e-01 fcta = 1.510e+02 fcb = 5.325e-01 fctb = 1.038e+03 fcc = 1.000e+00 fctc = 4.970e+03 }
51f: CH3 + O2 -> O + CH3O	{ a = 2.675e+13 n = 0.000 E = 120.500 }
51b:  CH3O + O -> O2 + CH3	{ a = 4.477e+15 n = -0.476 E =  5.799 }
52: O + CH3 -> H + CH2O	{ a = 8.430e+13 n = 0.000 E =  0.000 }
53f: OH + CH3 -> CH2 + H2O	{ a = 5.600e+07 n = 1.600 E = 22.680 }
53b:  H2O + CH2 -> CH3 + OH	{ a = 1.405e+06 n = 2.015 E = 56.520 }
54: CH3 + O2 -> OH + CH2O	{ a = 3.600e+10 n = 0.000 E = 37.400 }
55f: 2 CH3 -> H + C2H5	{ a = 4.990e+12 n = 0.100 E = 44.350 }
55b:  C2H5 + H -> 2 CH3	{ a = 7.631e+17 n = -1.076 E =  7.513 }
56: OH + CH3 + M21 -> CH3OH + M21	{ a = 2.700e+38 n = -6.300 E = 12.970
				  ai = 6.300e+13 ni = 0.000 Ei =  0.000
	 fca = 7.895e-01 fcta = 8.350e+01 fcb = 2.105e-01 fctb = 5.398e+03 fcc = 1.000e+00 fctc = 8.370e+03 }
57f: OH + CH3 -> CH2GSG-CH2 + H2O	{ a = 2.501e+13 n = 0.000 E =  0.000 }
57b:  H2O + CH2GSG-CH2 -> CH3 + OH	{ a = 8.606e+11 n = 0.477 E = -3.461 }
58: CH2 + CH3 -> H + C2H4	{ a = 4.000e+13 n = 0.000 E =  0.000 }

# --- CH4 reactions --- #

59f: OH + CH4 -> CH3 + H2O	{ a = 1.000e+08 n = 1.600 E = 13.050 }
59b:  H2O + CH3 -> CH4 + OH	{ a = 6.366e+05 n = 2.007 E = 68.830 }
60: CH + CH4 -> H + C2H4	{ a = 6.000e+13 n = 0.000 E =  0.000 }
61f: O + CH4 -> OH + CH3	{ a = 1.020e+09 n = 1.500 E = 35.980 }
61b:  CH3 + OH -> CH4 + O	{ a = 3.482e+05 n = 1.977 E = 19.030 }
62f: H + CH4 -> CH3 + H2	{ a = 6.600e+08 n = 1.620 E = 45.360 }
62b:  H2 + CH3 -> CH4 + H	{ a = 3.788e+05 n = 2.132 E = 36.290 }
63f: CH2 + CH4 -> 2 CH3	{ a = 2.460e+06 n = 2.000 E = 34.600 }
63b:  2 CH3 -> CH4 + CH2	{ a = 6.242e+05 n = 1.992 E = 56.540 }
64f: CH4 + CL -> CH3 + HCL	{ a = 1.000e+13 n = 0.000 E =  8.828 }
64b:  HCL + CH3 -> CL + CH4	{ a = 2.670e+09 n = 0.542 E = -4.158 }
65f: CH2GSG-CH2 + CH4 -> 2 CH3	{ a = 1.600e+13 n = 0.000 E = -2.385 }
65b:  2 CH3 -> CH4 + CH2GSG-CH2	{ a = 2.960e+12 n = -0.070 E = 56.860 }


# --- CO reactions --- #

66: O + CO + M3 -> CO2 + M3	{ a = 6.020e+14 n = 0.000 E = 12.550 }
67f: CH2GSG-CH2 + CO -> CH2 + CO	{ a = 9.000e+12 n = 0.000 E =  0.000 }
67b:  CO + CH2 -> CO + CH2GSG-CH2	{ a = 6.562e+12 n = -0.062 E = 37.300 }
68f: OH + CO -> H + CO2	{ a = 4.760e+07 n = 1.228 E =  0.293 }
68b:  CO2 + H -> CO + OH	{ a = 2.627e+14 n = -0.051 E = 109.800 }


# --- HCO reactions --- #

69: O + HCO -> H + CO2	{ a = 3.000e+13 n = 0.000 E =  0.000 }
70f: HCO + M26 -> H + CO + M26	{ a = 1.870e+17 n = -1.000 E = 71.130 }
70b:  CO + H + M26 -> HCO + M26	{ a = 3.531e+16 n = -0.767 E =  5.354 }
71: O + HCO -> OH + CO	{ a = 3.000e+13 n = 0.000 E =  0.000 }
72f: HCO + H2O -> H + CO + H2O	{ a = 2.244e+18 n = -1.000 E = 71.130 }
72b:  H2O + CO + H -> H2O + HCO	{ a = 4.237e+17 n = -0.767 E =  5.354 }
73: OH + HCO -> H2O + CO	{ a = 5.000e+13 n = 0.000 E =  0.000 }
74: HCO + O2 -> HO2 + CO	{ a = 7.600e+12 n = 0.000 E =  1.674 }
75: H + HCO -> H2 + CO	{ a = 7.340e+13 n = 0.000 E =  0.000 }
76: CH3 + HCO -> CH4 + CO	{ a = 2.648e+13 n = 0.000 E =  0.000 }


# --- CH2O reactions --- #

77: O2 + CH2O -> HO2 + HCO	{ a = 1.000e+14 n = 0.000 E = 167.400 }
78:  CH3O + M11 -> CH2O + H + M11	{ a = 1.943e+32 n = -5.122 E = 117.500
				  ai = 4.770e+13 ni = 0.132 Ei = 105.100
	 fca = 2.420e-01 fcta = 9.400e+01 fcb = 7.580e-01 fctb = 1.555e+03 fcc = 1.000e+00 fctc = 4.200e+03 }
79: HO2 + CH2O -> HCO + H2O2	{ a = 1.000e+12 n = 0.000 E = 33.470 }
80: O + CH2O -> OH + HCO	{ a = 3.900e+13 n = 0.000 E = 14.810 }
81: CH3 + CH2O -> HCO + CH4	{ a = 3.320e+03 n = 2.810 E = 24.520 }
82: H + CH2O -> HCO + H2	{ a = 2.300e+10 n = 1.050 E = 13.700 }
83: OH + CH2O -> HCO + H2O	{ a = 3.430e+09 n = 1.180 E = -1.870 }


# --- CH3O reactions --- #

84: H + CH3O -> H2 + CH2O	{ a = 2.000e+13 n = 0.000 E =  0.000 }
85: H + CH3O -> CH2GSG-CH2 + H2O	{ a = 1.600e+13 n = 0.000 E =  0.000 }
86: H + CH3O -> OH + CH3	{ a = 3.200e+13 n = 0.000 E =  0.000 }
87: CH3O + O2 -> HO2 + CH2O	{ a = 4.280e-13 n = 7.600 E = -14.770 }


# --- CH3OH reactions --- #

88f: OH + CH3OH -> CH3O + H2O	{ a = 6.300e+06 n = 2.000 E =  6.276 }
88b:  H2O + CH3O -> CH3OH + OH	{ a = 4.622e+06 n = 2.165 E = 69.970 }
89: O + CH3OH -> OH + CH3O	{ a = 1.300e+05 n = 2.500 E = 20.920 }
90f: H + CH3OH -> CH3O + H2	{ a = 4.200e+06 n = 2.100 E = 20.380 }
90b:  H2 + CH3O -> CH3OH + H	{ a = 2.779e+05 n = 2.370 E = 19.230 }
91f: CH3 + CH3OH -> CH3O + CH4	{ a = 1.000e+07 n = 1.500 E = 41.590 }
91b:  CH4 + CH3O -> CH3OH + CH3	{ a = 1.153e+09 n = 1.259 E = 49.500 }


# --- CO2 reactions --- #

92f: CH2GSG-CH2 + CO2 -> CH2 + CO2	{ a = 7.000e+12 n = 0.000 E =  0.000 }
92b:  CO2 + CH2 -> CO2 + CH2GSG-CH2	{ a = 5.104e+12 n = -0.062 E = 37.300 }
93: CH2GSG-CH2 + CO2 -> CO + CH2O	{ a = 1.400e+13 n = 0.000 E =  0.000 }


# --- C2H2 reactions --- #

94f: H + C2H2 + M15 -> C2H3 + M15	{ a = 3.800e+40 n = -7.270 E = 30.210
				  ai = 5.600e+12 ni = 0.000 Ei = 10.040
	 fca = 2.493e-01 fcta = 9.850e+01 fcb = 7.507e-01 fctb = 1.302e+03 fcc = 1.000e+00 fctc = 4.167e+03 }
94b:  C2H3 + M15 -> C2H2 + H + M15	{ a = 8.420e+39 n = -7.098 E = 177.000
				  ai = 1.241e+12 ni = 0.172 Ei = 156.800
	 fca = 2.493e-01 fcta = 9.850e+01 fcb = 7.507e-01 fctb = 1.302e+03 fcc = 1.000e+00 fctc = 4.167e+03 }
95: OH + C2H2 -> CH3 + CO	{ a = 4.830e-04 n = 4.000 E = -8.368 }
96: O + C2H2 -> CO + CH2	{ a = 1.020e+07 n = 2.000 E =  7.950 }


# --- C2H3 reactions --- #

97: C2H3 + O2 -> HCO + CH2O	{ a = 3.980e+12 n = 0.000 E = -1.004 }
98: H + C2H3 -> H2 + C2H2	{ a = 3.000e+13 n = 0.000 E =  0.000 }


# --- C2H4 reactions --- #

99f: H + C2H4 -> C2H3 + H2	{ a = 1.325e+06 n = 2.530 E = 51.210 }
99b:  H2 + C2H3 -> C2H4 + H	{ a = 5.572e+02 n = 3.016 E = 17.780 }
100f: H + C2H4 + M17 -> C2H5 + M17	{ a = 1.200e+42 n = -7.620 E = 29.160
				  ai = 1.080e+12 ni = 0.454 Ei =  7.615
	 fca = 2.470e-02 fcta = 2.100e+02 fcb = 9.753e-01 fctb = 9.840e+02 fcc = 1.000e+00 fctc = 4.374e+03 }
100b:  C2H5 + M17 -> C2H4 + H + M17	{ a = 2.242e+42 n = -7.741 E = 180.500
				  ai = 2.018e+12 ni = 0.333 Ei = 159.000
	 fca = 2.470e-02 fcta = 2.100e+02 fcb = 9.753e-01 fctb = 9.840e+02 fcc = 1.000e+00 fctc = 4.374e+03 }
101: O + C2H4 -> CH3 + HCO	{ a = 1.920e+07 n = 1.830 E =  0.920 }
102f: OH + C2H4 -> C2H3 + H2O	{ a = 3.600e+06 n = 2.000 E = 10.460 }
102b:  H2O + C2H3 -> C2H4 + OH	{ a = 1.679e+04 n = 2.381 E = 41.880 }
103f: CH3 + C2H4 -> C2H3 + CH4	{ a = 2.270e+05 n = 2.000 E = 38.490 }
103b:  CH4 + C2H3 -> C2H4 + CH3	{ a = 1.663e+05 n = 1.974 E = 14.130 }
104f: C2H4 + M27 -> H2 + C2H2 + M27	{ a = 7.000e+50 n = -9.310 E = 417.800
				  ai = 8.000e+12 ni = 0.440 Ei = 371.400
	 fca = 2.655e-01 fcta = 1.800e+02 fcb = 7.345e-01 fctb = 1.035e+03 fcc = 1.000e+00 fctc = 5.417e+03 }
104b:  C2H2 + H2 + M27 -> C2H4 + M27	{ a = 1.328e+48 n = -8.996 E = 237.600
				  ai = 1.518e+10 ni = 0.754 Ei = 191.200
	 fca = 2.655e-01 fcta = 1.800e+02 fcb = 7.345e-01 fctb = 1.035e+03 fcc = 1.000e+00 fctc = 5.417e+03 }


# --- C2H5 reactions --- #

105: O + C2H5 -> CH3 + CH2O	{ a = 1.320e+14 n = 0.000 E =  0.000 }
106f: H + C2H5 + M18 -> C2H6 + M18	{ a = 1.990e+41 n = -7.080 E = 27.970
				  ai = 5.210e+17 ni = -0.990 Ei =  6.611
	 fca = 1.578e-01 fcta = 1.250e+02 fcb = 8.422e-01 fctb = 2.219e+03 fcc = 1.000e+00 fctc = 6.882e+03 }
106b:  C2H6 + M18 -> C2H5 + H + M18	{ a = 2.472e+44 n = -7.289 E = 449.600
				  ai = 6.473e+20 ni = -1.199 Ei = 428.300
	 fca = 1.578e-01 fcta = 1.250e+02 fcb = 8.422e-01 fctb = 2.219e+03 fcc = 1.000e+00 fctc = 6.882e+03 }
107: C2H5 + O2 -> HO2 + C2H4	{ a = 8.400e+11 n = 0.000 E = 16.210 }


# --- C2H6 reactions --- #

108f: H + C2H6 -> C2H5 + H2	{ a = 1.150e+08 n = 1.900 E = 31.510 }
108b:  H2 + C2H5 -> C2H6 + H	{ a = 2.163e+04 n = 2.459 E = 42.920 }
109: OH + C2H6 -> C2H5 + H2O	{ a = 3.540e+06 n = 2.120 E =  3.640 }
110: CH3 + C2H6 -> C2H5 + CH4	{ a = 6.140e+06 n = 1.740 E = 43.720 }
111: O + C2H6 -> OH + C2H5	{ a = 8.980e+07 n = 1.920 E = 23.810 }


# ------------------------------------------------------ #
#                        CL CHEMISTRY                    #
# ------------------------------------------------------ #

# --- CL reactions --- #

112f: 2 CL + M0 -> CL2 + M0	{ a = 2.230e+14 n = 0.000 E = -7.524 }
112b:  CL2 + M0 -> 2 CL + M0	{ a = 2.789e+15 n = -0.078 E = 233.500 }
113f: CL2 -> 2 CL	{ a = 1.849e+12 n = 0.000 E = 242.600 }
113b:  2 CL -> CL2	{ a = 1.478e+11 n = 0.078 E =  1.548 }

# --- CCL4 reactions --- #

114f: CCL4 -> CCL3 + CL	{ a = 1.000e+16 n = 0.000 E = 296.800 }
114b:  CL + CCL3 -> CCL4	{ a = 1.699e+09 n = 1.193 E =  2.683 }
115f: CCL4 + CL -> CCL3 + CL2	{ a = 1.000e+14 n = 0.000 E = 50.960 }
115b:  CL2 + CCL3 -> CL + CCL4	{ a = 2.125e+08 n = 1.115 E = -2.087 }

# --- CHCL3 reactions --- #

116f: CHCL3 + CL -> CCL3 + HCL	{ a = 1.000e+13 n = 0.000 E =  1.925 }
116b:  HCL + CCL3 -> CL + CHCL3	{ a = 6.975e+09 n = 0.585 E = 32.820 }
117f: CHCL3 + CL -> CHCL2 + CL2	{ a = 1.000e+14 n = 0.000 E = 78.990 }
117b:  CL2 + CHCL2 -> CL + CHCL3	{ a = 1.550e+09 n = 0.860 E = -2.544 }
118f: CHCL3 -> CHCL2 + CL	{ a = 1.000e+16 n = 0.000 E = 324.800 }
118b:  CL + CHCL2 -> CHCL3	{ a = 1.239e+10 n = 0.938 E =  2.226 }

# --- CH2CL2 reactions --- #

119f: CH2CL2 -> CH2CL + CL	{ a = 1.000e+16 n = 0.000 E = 339.500 }
119b:  CL + CH2CL -> CH2CL2	{ a = 1.143e+11 n = 0.741 E =  1.861 }
120:  CL2 + CH2CL -> CL + CH2CL2	{ a = 1.429e+10 n = 0.663 E = -2.909 }
121f: CH2CL2 + CL -> CHCL2 + HCL	{ a = 1.000e+13 n = 0.000 E =  1.925 }
121b:  HCL + CHCL2 -> CL + CH2CL2	{ a = 5.369e+09 n = 0.427 E = 20.320 }

# --- CH3CL reactions --- #

122:  CL2 + CH3 -> CL + CH3CL	{ a = 1.608e+11 n = 0.505 E = -4.642 }
123f: CH3CL -> CH3 + CL	{ a = 1.000e+16 n = 0.000 E = 353.000 }
123b:  CL + CH3 -> CH3CL	{ a = 1.285e+12 n = 0.583 E =  0.128 }
124f: CH3CL + CL -> CH2CL + HCL	{ a = 1.000e+13 n = 0.000 E =  1.925 }
124b:  HCL + CH2CL -> CL + CH3CL	{ a = 1.384e+10 n = 0.281 E = 11.260 }


# ------------------------------------------------------ #
#                        TI CHEMISTRY                    #
# ------------------------------------------------------ #

# --- TICL4/TICL3 reactions --- #

125f: TICL4 + M0 -> TICL3 + CL + M0	{ a = 5.400e+18 n = 0.000 E = 335.700 }
125b:  CL + TICL3 + M0 -> TICL4 + M0	{ a = 1.171e+12 n = 1.167 E = -52.970 }
126f: 2 TICL3 -> TICL2 + TICL4	{ a = 9.600e+12 n = 0.000 E = 34.970 }
126b:  TICL4 + TICL2 -> 2 TICL3	{ a = 6.660e+15 n = -0.388 E =  1.642 }
127f: TICL3 + CL2 -> TICL4 + CL	{ a = 1.000e+13 n = 0.000 E =  0.000 }
127b:  CL + TICL4 -> CL2 + TICL3	{ a = 3.686e+18 n = -1.090 E = 147.600 }
128f: TICL3 + M0 -> TICL2 + CL + M0	{ a = 7.700e+18 n = 0.000 E = 386.700 }
128b:  CL + TICL2 + M0 -> TICL3 + M0	{ a = 1.159e+15 n = 0.780 E = -35.340 }
129f: TICL3 + CLO -> TICL4 + O	{ a = 1.000e+13 n = 0.000 E =  0.000 }
129b:  O + TICL4 -> CLO + TICL3	{ a = 2.191e+18 n = -0.972 E = 141.400 }

# --- TIOCL3 reactions --- #

130:  O2 + TICL3 -> O + TIOCL3	{ a = 1.208e+09 n = 1.230 E = 104.300 }
131f: TIOCL3 + O -> TIO2CL3	{ a = 1.000e+13 n = 0.000 E =  0.000 }
131b:  TIO2CL3 -> O + TIOCL3	{ a = 1.226e+19 n = -1.220 E = 385.900 }
132:  CL + TIO2CL3 -> CLO + TIOCL3	{ a = 5.825e+17 n = -1.025 E = 138.600 }
133f: 2 TIOCL3 -> TI2O2CL6	{ a = 1.000e+13 n = 0.000 E =  0.000 }
133b:  TI2O2CL6 -> 2 TIOCL3	{ a = 1.039e+27 n = -2.888 E = 230.800 }

# --- TIOCL2 reactions --- #

134f: TIOCL2 + CL -> TIOCL3	{ a = 1.000e+13 n = 0.000 E =  0.000 }
134b:  TIOCL3 -> CL + TIOCL2	{ a = 4.873e+18 n = -1.432 E = 163.800 }
135f: 2 TIOCL2 -> TI2O2CL4	{ a = 1.000e+13 n = 0.000 E =  0.000 }
135b:  TI2O2CL4 -> 2 TIOCL2	{ a = 6.313e+28 n = -3.054 E = 362.600 }

# --- TIO2CL2 reactions --- #

136f: TIO2CL2 + CL -> TICL3 + O2	{ a = 1.000e+13 n = 0.000 E =  0.000 }
136b:  O2 + TICL3 -> CL + TIO2CL2	{ a = 2.501e+07 n = 1.153 E = 56.580 }
137: TIO2CL2 + TICL3 -> TI2O2CL4 + CL	{ a = 1.000e+13 n = 0.000 E =  0.000 }
138f: TIO2CL2 + CL -> TIO2CL3	{ a = 1.000e+13 n = 0.000 E =  0.000 }
138b:  TIO2CL3 -> CL + TIO2CL2	{ a = 2.538e+17 n = -1.298 E = 338.200 }
139f: TIO2CL2 + TIOCL2 -> TI2O3CL3 + CL	{ a = 1.000e+13 n = 0.000 E =  0.000 }
139b:  CL + TI2O3CL3 -> TIOCL2 + TIO2CL2	{ a = 3.818e+20 n = -1.717 E = 144.000 }
140f: CL2 + TIO2CL2 -> CL + TIO2CL3	{ a = 1.000e+13 n = 0.000 E =  0.000 }
140b:  TIO2CL3 + CL -> TIO2CL2 + CL2	{ a = 2.029e+16 n = -1.220 E = 97.140 }
141f: TIO2CL2 + CL -> TIOCL2 + CLO	{ a = 1.000e+13 n = 0.000 E =  0.000 }
141b:  CLO + TIOCL2 -> CL + TIO2CL2	{ a = 8.942e+06 n = 1.160 E = 35.770 }
142f: TIO2CL2 + O -> TIOCL2 + O2	{ a = 1.000e+13 n = 0.000 E =  0.000 }
142b:  O2 + TIOCL2 -> O + TIO2CL2	{ a = 2.979e+07 n = 1.233 E = 286.300 }

# --- TIO2CL3 reactions --- #

143f: TIO2CL3 + TICL3 -> TI2O2CL6	{ a = 1.000e+13 n = 0.000 E =  0.000 }
143b:  TI2O2CL6 -> TICL3 + TIO2CL3	{ a = 4.916e+26 n = -3.019 E = 238.300 }

# --- TI2O3CL3 reactions --- #

144f: TI2O3CL3 + TIOCL2 -> TI3O4CL4 + CL	{ a = 1.000e+13 n = 0.000 E =  0.000 }
144b:  CL + TI3O4CL4 -> TIOCL2 + TI2O3CL3	{ a = 1.211e+23 n = -1.727 E = 169.400 }

# --- TI2O3CL2 reactions --- #

145f: TI2O3CL2 + CL -> TI2O3CL3	{ a = 1.000e+13 n = 0.000 E =  0.000 }
145b:  TI2O3CL3 -> CL + TI2O3CL2	{ a = 3.202e+17 n = -1.333 E = 208.600 }

# --- TI3O4CL4 reactions --- #

146: TI2O2CL6 + TI3O4CL4 -> TI5O6CL8 + CL2	{ a = 1.000e+13 n = 0.000 E =  0.000 }
147: TI2O2CL4 + TI3O4CL4 -> TI5O6CL8	{ a = 1.000e+13 n = 0.000 E =  0.000 }

# --- Nucleation --- #

148: TI5O6CL8 + 2 O2 -> 5 TIO2GRUG-TIO2 + 4 CL2	{ a = 1.000e+25 n = 0.000 E =  0.000 }

# --- Oxidation reactions --- #

149: TICL4 + O2 -> TIO2GRUG-TIO2 + CL2 + CL2          { a = 8.26000E+4 n = 0.0 E = 84.808}
150: TICL3 + O2 -> TIO2GRUG-TIO2 + CL2 + CL           { a = 8.26000E+4 n = 0.0 E = 84.808}
151: TIO2CL3 -> TIO2GRUG-TIO2 + CL2 + CL              { a = 8.26000E+4 n = 0.0 E = 84.808}
152: TI2O2CL4 + O2 -> 2 TIO2GRUG-TIO2 + CL2 + CL2      { a = 8.26000E+4 n = 0.0 E = 84.808}
153: TI3O4CL4 + O2 -> 3 TIO2GRUG-TIO2 + CL2 + CL2      { a = 8.26000E+4 n = 0.0 E = 84.808}
154: TI2O2CL6 + O2 -> 2 TIO2GRUG-TIO2 + CL2 + CL2 + CL2  { a = 8.26000E+4 n = 0.0 E = 84.808}
155: TICL2 + O2 -> TIO2GRUG-TIO2 + CL2                { a = 8.26000E+4 n = 0.0 E = 84.808}
156: TIO2CL2 -> TIO2GRUG-TIO2 + CL2          	       { a = 8.26000E+4 n = 0.0 E = 84.808}



Let M0 =  + 1.0 [OTHER].
Let M3 =  + 3 [C2H6] + 6 [O2] + 0.5 [AR] + 1.5 [CO] + 6 [H2O] + 2 [CH4] + 2 [H2] + 3.5 [CO2] + 1.0 [OTHER].
Let M4 =  + 1.5 [C2H6] + 0.75 [CO] + 1.5 [CO2] + 0 [O2] + 0 [AR] + 0 [H2O] + 0 [N2] + 1.0 [OTHER].
Let M5 =  + 3 [C2H6] + 0.63 [AR] + 2 [CH4] + 0 [H2O] + 0 [H2] + 0 [CO2] + 1.0 [OTHER].
Let M6 =  + 3 [C2H6] + 0.38 [AR] + 3.65 [H2O] + 2 [CH4] + 0.73 [H2] + 1.0 [OTHER].
Let M7 =  + 3 [C2H6] + 0.7 [AR] + 1.5 [CO] + 6 [H2O] + 2 [CH4] + 2 [H2] + 2 [CO2] + 1.0 [OTHER].
Let M8 =  + 3 [C2H6] + 0.7 [AR] + 1.5 [CO] + 6 [H2O] + 2 [CH4] + 2 [H2] + 2 [CO2] + 1.0 [OTHER].
Let M11 =  + 3 [C2H6] + 1.5 [CO] + 6 [H2O] + 2 [CH4] + 2 [H2] + 2 [CO2] + 1.0 [OTHER].
Let M15 =  + 3 [C2H6] + 0.7 [AR] + 1.5 [CO] + 6 [H2O] + 2 [CH4] + 2 [H2] + 2 [CO2] + 1.0 [OTHER].
Let M17 =  + 3 [C2H6] + 0.7 [AR] + 1.5 [CO] + 6 [H2O] + 2 [CH4] + 2 [H2] + 2 [CO2] + 1.0 [OTHER].
Let M18 =  + 3 [C2H6] + 0.7 [AR] + 1.5 [CO] + 6 [H2O] + 2 [CH4] + 2 [H2] + 2 [CO2] + 1.0 [OTHER].
Let M20 =  + 3 [C2H6] + 0.7 [AR] + 1.5 [CO] + 6 [H2O] + 2 [CH4] + 2 [H2] + 2 [CO2] + 1.0 [OTHER].
Let M21 =  + 3 [C2H6] + 1.5 [CO] + 6 [H2O] + 2 [CH4] + 2 [H2] + 2 [CO2] + 1.0 [OTHER].
Let M24 =  + 3 [C2H6] + 1.5 [CO] + 6 [H2O] + 2 [CH4] + 2 [H2] + 2 [CO2] + 1.0 [OTHER].
Let M25 =  + 3 [C2H6] + 0.7 [AR] + 1.5 [CO] + 6 [H2O] + 2 [CH4] + 2 [H2] + 2 [CO2] + 1.0 [OTHER].
Let M26 =  + 3 [C2H6] + 1.5 [CO] + 2 [CH4] + 2 [H2] + 2 [CO2] + 0 [H2O] + 1.0 [OTHER].
Let M27 =  + 3 [C2H6] + 0.7 [AR] + 1.5 [CO] + 6 [H2O] + 2 [CH4] + 2 [H2] + 2 [CO2] + 1.0 [OTHER].