Table A.1
Reaction rate network.
| no. | Reaction | ∆ Hr (0 K) | Rate k | Reference |
|---|---|---|---|---|
| 185 | Al + MgO → AlO + Mg | −241 | 3.96(−10)(T/300)−0.14 exp(6.5/T) | RRKM |
| 186 | AlO + Mg → Al + MgO | 241 | 1.07(−09)(T/300)−0.05 exp(−25732/T) | RRKM |
| 187 | AlOH + Mg → AlOMg + H | 157 | 5.32(−10)(T/300)0.20 exp(−18539.8/T) | RRKM |
| 188 | AlOMg + H → AlOH + Mg | −157 | 2.50(−10)(T/300)−0.28 exp(5.8/T) | RRKM |
| 189 | AlO + Mg+ H2 → AlOMg + H2 | −326 | 5.32(−30)(T/300)−3.42 exp(−0.9/T) | RRKM |
| 190 | AlOMg + H2 → AlO + Mg + H2 | 326 | 4.13(+07)(T/300)−4.23 exp(−39765.2/T) | RRKM |
| 191 | CaO + Al → AlO + Ca | −84 | 3.24(−10)(T/300)−0.20 exp(6.4/T) | RRKM |
| 192 | AlO + Ca → CaO + Al | 84 | 4.99(−10)(T/300)−0.14 exp(−18766.4/T) | RRKM |
| 193 | AlOH + Ca → AlOCa + H | 114(1) | 1.56(−10)(T/300)2.02 exp(−13826.3/T) | RRKM |
| 194 | AlOCa + H → AlOH + Ca | −1141 | 1.03(−12)(T/300)−0.93 exp(−425.5/T) | RRKM |
| 195 | AlO + Ca + H2 → AlOCa + H2 | −3581 | 1.51(−31)(T/300)−3.42 exp(−0.9/T) | RRKM |
| 196 | AlOCa + H2 → AlO + Ca + H2 | 3581 | 3.56(+05)(T/300)−4.28 exp(−43580.3/T) | RRKM |
| 197 | Al2O2 + OH + H2 → Al2O3H + H2 | −493 | 4.52(−26)(T/300)−8.63 | MESMER calculation |
| 198 | Al2O3H + H2 → Al2O2 + OH + H2 | 493 | 6.47(−6)exp(−46090/T) | MESMER calculation |
| 199 | Al2O3H + OH → Al2O4H + H | −10 | 1.01(−10)(T/300)0.38 | MESMER calculation |
| 200 | Al2O4H + H → Al2O3H + OH | 10 | 1.83(−9)(T/300)0.09 | MESMER calculation |
| 201 | Mg + Al2O4H → MgAl2O4 + H | −11 | 3.10(−11)(T/300)−0.19 | MESMER calculation |
| 202 | MgAl2O4 + H → Mg + Al2O4H | 11 | 2.27(−9)(T/300)0.16 | MESMER calculation |
| 203 | Al2O2 + H2O + H2 → Al2O3H2 + H2 | −330 | 7.59(−26)(T/300)−9.58 | MESMER calculation |
| 204 | Al2O3H2 +H2 → Al2O2 + H2O + H2 | 330 | 5.35(−8)exp(−23987/T) | MESMER calculation |
| 205 | Al2O3H2 + OH → Al2O4H2 + H | −201 | 1.02(−9)(T/300)−0.65 | MESMER calculation |
| 206 | Al2O4H2 + H → Al2O3H2 + OH | 201 | 1.73(−5)(T/300)−1.74 exp(−23791.4/T) | Detailed balance |
| 207 | Ca + Al2O4H2 → CaAl2O4 + H2 | −94 | 1.72(−13)(T/300)exp(−3755/T) | MESMER calculation |
| 208 | CaAl2O4 + H2 → Ca + Al2O4H2 | 94 | 4.93(−12)exp(−7370/T) | MESMER calculation |
| 209 | Ca + Al2O2 + M → CaAl2O2 + M | −193 | 3.06(−28)(T/300)−8.09 0.0 | MESMER calculation |
| 210 | CaAl2O2 + M → Ca + Al2O2 + M | 193 | 6.11(−11)exp(−20576/T) | MESMER calculation |
| 211 | CaAl2O2 + OH → CaAl2O3 + H | −270 | 1.23(−9)(T/300)0.14 | MESMER calculation |
| 212 | CaAl2O3 + H → CaAl2O2 + OH | 270 | 4.98(−7)exp(−31331/T) | Detailed balance |
| 213 | CaAl2O3 + OH → CaAl2O4 + H | −179 | 8.30(−10)(T/300)−0.70 | MESMER calculation |
| 214 | CaAl2O4 + H → CaAl2O3 + OH | 179 | 2.20(−6)exp(−19484.1/T) | Detailed balance |
| 215 | CaAl2O4 + SiO + M → CaAl2O4SiO + M | −492 | 2.81(−26)(T/300)−14.59 | MESMER calculation |
| 216 | CaAl2O4SiO + M → CaAl2O4 + SiO + M | 492 | 2.84(−7)exp(−25587/T) | MESMER calculation |
| 217 | CaAl2O4 + H2O + M → CaAl2O3(OH)2 + M | −318 | 2.76(−26)(T/300)−15.06 | MESMER calculation |
| 218 | CaAl2O3(OH)2 + M → CaAl2O4 + H2O + M | 318 | 5.10(−9)exp(−15442/T) | MESMER calculation |
| 219 | CaAl2O4 + AlO + M → CaAl3O5 + M | −489 | 4.05(−24)(T/300)−13.29 | MESMER calculation |
| 220 | CaAl3O5 + M → CaAl2O4 + AlO + M | 489 | 3.17(−5)exp(−38785/T) | MESMER calculation |
Notes. The table lists: (1) the reaction number, (2) the reaction, (3) the CBS-QB3 heat of reaction (enthalpy) at T = 0 K, (4) the reaction rate with the pre-exponential rate constant A given as a(−b) = a × 10−b (for bimolecular reactions in units of cm3 s−1, for termolecular reactions in units of cm6 s−1), and (5) the reference or method of calculation. Reactions 1-166 are adopted from Gobrecht et al. (2022) and reaction 167-184 from Decin et al. (2018). (1)calculated at the CCSD/cc-pVTZ level
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.