Paramaterization of a coarse-grained model for linear alkylbenzene sulfonate surfactants and molecular dynamics studies of their self-assembly in aqueous solution

Xibing He, Wataru Shinoda, Russell DeVane, Kelly L. Anderson, Michael L. Klein

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)

Abstract

A coarse-grained (CG) forcefield for linear alkylbenzene sulfonates (LAS) was systematically parameterized. Thermodynamic data from experiments and structural data obtained from all-atom molecular dynamics were used as targets to parameterize CG potentials for the bonded and non-bonded interactions. The added computational efficiency permits one to employ computer simulation to probe the self-assembly of LAS aqueous solutions into different morphologies starting from a random configuration. The present CG model is shown to accurately reproduce the phase behavior of solutions of pure isomers of sodium dodecylbenzene sulfonate, despite the fact that phase behavior was not directly taken into account in the forcefield parameterization.

Original languageEnglish
Pages (from-to)71-76
Number of pages6
JournalChemical Physics Letters
Volume487
Issue number1-3
DOIs
Publication statusPublished - Feb 25 2010
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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