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

Accepted version
Peer-reviewed

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Type

Article

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Authors

Lavagnini, Ennio 
Cook, Joanne L 
Warren, Patrick B 
Hunter, Christopher A  ORCID logo  https://orcid.org/0000-0002-5182-1859

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.

Description

Keywords

Excipients, Micelles, Pulmonary Surfactants, Surface-Active Agents

Journal Title

J Phys Chem B

Conference Name

Journal ISSN

1520-6106
1520-5207

Volume Title

Publisher

American Chemical Society (ACS)
Sponsorship
Engineering and Physical Sciences Research Council (1800667)
Engineering and Physical Sciences Research Council for financial support