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

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.

Automated summary

Dissipative particle dynamics (DPD) simulations are used to verify the Setschenow relationship in nonionic surfactants with added salt. The optimized ion-specific interaction parameters show transferability and follow the same trends as the empirical Hofmeister series, providing a systematic method to parameterize the interactions between salt ion beads and surfactant beads.