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


Type
Article
Change log
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