Systematic Parameterization of Ion-Surfactant Interactions in Dissipative Particle Dynamics Using Setschenow Coefficients.
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Authors
Lavagnini, Ennio
Cook, Joanne L
Warren, Patrick B
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.
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Keywords
Excipients, Micelles, Pulmonary Surfactants, Surface-Active Agents
Journal Title
J Phys Chem B
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1520-6106
1520-5207
1520-5207
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Publisher
American Chemical Society (ACS)
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Engineering and Physical Sciences Research Council (1800667)
Engineering and Physical Sciences Research Council for financial support