Systematic Parameterization of Ion-Surfactant Interactions in Dissipative Particle Dynamics Using Setschenow Coefficients.

Abstract

Dissipative particle dynamics (DPD) simulations of nonionic surfactants with an added salt show that the Setschenow relationship is reproduced; that is, the critical micelle concentration is log-linearly dependent on the added salt concentration. The simulated Setschenow coefficients depend on the DPD bead-bead repulsion amplitudes, and matching to the experimentally determined values provides a systematic method to parameterize the interactions between salt ion beads and surfactant beads. The optimized ion-specific interaction parameters appear to be transferrable and follow the same trends as the empirical Hofmeister series.