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. 2016 Sep 12;8(1):680–688. doi: 10.1039/c6sc03500k

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.

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