Molecular dynamics simulation of amphiphilic membrane and wormlike micelles: a multi-scale modelling approach to the design of visco-elastic surfactant solutions

E.S. Boek, Wouter K. den Otter, Willem J. Briels, D. Iakovlev

Research output: Contribution to journalArticleAcademicpeer-review

28 Citations (Scopus)

Abstract

Bilayer membranes and wormlike micelles have been studied using molecular–dynamics simulations. The structure of the worm is analysed in terms of radial density distribution functions, and mechanical properties such as the elastic modulus are calculated. From an analysis of the fluctuation spectra of the tensionless states, we have calculated bending rigidities. Micelles consisting of coarse–grained (CG) model surfactants are studied in order to map the properties of the atomistic micelle. We optimize the CG model with respect to the structure factor S(q) of the atomistic micelle. The mechanical properties thus obtained will be used as input for a mesoscopic model of wormlike micelles where the persistence length is the smallest length–scale.
Original languageEnglish
Pages (from-to)1625-1638
Number of pages14
JournalPhilosophical transactions of the Royal Society A- mathematical physical and engineering sciences
Volume362
Issue number1821
DOIs
Publication statusPublished - 2004

Keywords

  • IR-87005
  • METIS-218910

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