2. Description of the Systems Studied .
| system | N | T [K] | p [kPa] | FF name | rcut [Å] |
|---|---|---|---|---|---|
| methane–TraPPE | 900 | 140 | 1318 | TraPPE-UA | 14 |
| pentane–TraPPE | 300 | 372 | 1402 | TraPPE-UA | 14 |
| benzene–TraPPE | 400 | 450 | 2260 | TraPPE-UA | 14 |
| water–SPC/E | 1100 | 280, 300, 320 | 101.325 | SPC/E | 9 |
| ethanol–OPLS | 500 | 280, 300, 320 | 101.325 | OPLS-AA | 10 |
a
Number of molecules, N; system temperature, T; external pressure, p; force field name; and pairwise interaction cutoff distance, r cut are provided. The molecular weights of each of the interaction sites are given in Table S1.