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| average
product distribution |
|||||
|---|---|---|---|---|---|
| T, K | relative rate (ReaxFF MD) | reacted | C3 (propene) | C2 | C1 |
| 773 | 1.0 | 2.2 | 1.1 (0.0) | 1.0 | 1.0 |
| 873 | 3.3 | 4.2 | 1.4 (0.4) | 2.8 | 2.8 |
| 973 | 8.3 | 14.8 | 4.2 (1.4) | 9.8 | 11.6 |
| 1073 | 19.3 | 27.6 | 8.2 (2.6) | 17.6 | 23.0 |
Relative rate and average product distribution of reacted propane molecules (C3, C2, and C1 hydrocarbon species) after 5 simulation runs of 2 ns each.
