Revised implicit solvent model for the simulation of surfactants in aqueous solutions.

The implicit solvent model (ISM) proposed previously for the simulation of surfactant aqueous solutions, in which no water molecules of the solvent are treated explicitly, but the effects are incorporated using the solvent-averaged interactions between the surfactant segments in water at infinite dilution, has been revised to represent the surfactant aggregates more appropriately. In the revised model (ISM-2), the interactions between the hydrophobic sites of the surfactants are varied depending on their surroundings, namely, the local hydrocarbon density. The ISM-2 has been applied to the molecular dynamics simulations of (i) the single n-hexane droplets of different sizes in water and (ii) the single micelle composed of 30 n-decyltrimethylammonium chloride (C10TAC) cationic surfactants. As a result, it was found that the ISM-2 can mimic the n-hexane/water interface and represent the fluidity of the hydrocarbon interior of the surfactant micelle that the original ISM fails to do. The results will be compared to those from experiments and atomistic model simulations.