Table 1. Simulation Details of the Composition of All Simulations, Including Water Loading (w0), Number of AOT Molecules (nAOT), Counterions (ncounterions), Water Molecules (nH2O), Isooctane Molecules (niso), As Well As Production Run Time (t (ns)).
system | w0 | nAOT | ncounterions | nH2O | niso | t (ns) |
---|---|---|---|---|---|---|
AKA2 + restrained RM | 6 | 76 | 3 Cl– | 456 | ∼2300 | 50 |
AKA2 + unrestrained RM | 6 | 76 | 3 Cl– | 456 | ∼2300 | 50 |