Table 2. Overview of MD and rMD simulations.
Initial conditions | Environment | t a (ps) | Reaction b |
Unbiased MD | |||
Benzene···SO3···SO3 | Gas phase | 120 | Remains stable |
CCl3F | 200 | →Benzene···SO3 + SO3 (30 ps) | |
200 | →Benzene···SO3 + SO3 (140 ps) | ||
CH3NO2 | 70 | →Benzene···SO3 + SO3 (30 ps) →Benzene + 2 SO3 (70 ps) | |
180 | →Benzene···SO3 + SO3 (60 ps) →Benzene + 2 SO3 (180 ps) | ||
Restrained MD | |||
Benzene–S2O6 | Gas phase | 40 | →Benzene–S2O6H |
60 | →Benzene–S2O6H | ||
CCl3F | 5 | →Benzene–S2O6H | |
10 | →Benzene–S2O6H | ||
CH3NO2 | 200 | Remains stable | |
Benzene–SO3···H2SO4 | Gas phase | 6 | →Benzene–SO3H···H2SO4 |
CCl3F | 170 | →Benzene–SO3H···H2SO4 | |
CH3NO2 | 90 | →Benzene–SO3H···H2SO4 |
aTotal simulation time.
bTime at which the event takes place is given between parentheses.