Molecular dynamics simulation of reverse micelles: A search for the most efficient strategy

摘要

A search has been performed for the efficient computer simulation of reverse micelles by the molecular dynamics method. The full-atomic and simplified approaches to the description of molecules and different kinds of initial geometry (preassembled micelles and randomly distributed molecules) have been compared. The structure of a simulated reverse micelle has been shown to be governed by its composition rather than an initial geometry. It has been noted that, when using preassembled micelles, the time scale must be at least 2 ns.