Issue 13, 2011

Coarse-grained force field for ionic surfactants

Abstract

We present a new coarse-grained (CG) molecular model for ionic surfactants, which is compatible with previously developed CG models for nonionic surfactants and lipids. The CG force field is described by rather simple interaction functions including a separate non-truncated Coulomb interaction term between charged segments. The CG surfactant model reproduces experimental surface tension and density as well as distribution functions from all-atomic molecular models. A CG molecular dynamics simulation of sodium dodecyl sulfate (SDS) micellar solution produces a reasonable distribution of monomers between micelles and the bulk solution. The SDS model is used to investigate the effect of salt on micelle size and adsorption on a carbon nanotube; studies which help elucidate the applicability and transferability of the present CG model. Trial computations on a Langmuir monolayer of ionic surfactants illustrate how truncation of the Coulomb interaction can significantly influence the counter ion distribution.

Graphical abstract: Coarse-grained force field for ionic surfactants

Article information

Article type
Paper
Submitted
01 Feb 2011
Accepted
28 Apr 2011
First published
27 May 2011

Soft Matter, 2011,7, 6178-6186

Coarse-grained force field for ionic surfactants

W. Shinoda, R. DeVane and M. L. Klein, Soft Matter, 2011, 7, 6178 DOI: 10.1039/C1SM05173C

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