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Molecular dynamics simulation of self-organization in amphiphilic solution

Published online by Cambridge University Press:  20 December 2006

SUSUMU FUJIWARA ,
MASATO HASHIMOTO  and
TAKASHI ITOH
SUSUMU FUJIWARA
Affiliation:
Polymer Science and Engineering, Faculty of Textile Science, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan (fujiwara@kit.ac.jp)
MASATO HASHIMOTO
Affiliation:
Polymer Science and Engineering, Faculty of Textile Science, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan (fujiwara@kit.ac.jp)
TAKASHI ITOH
Affiliation:
Polymer Science and Engineering, Faculty of Textile Science, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan (fujiwara@kit.ac.jp)
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Abstract

The micelle formation in amphiphilic solution is investigated by means of a molecular dynamics simulation of coarse-grained amphiphilic molecules with explicit solvent molecules. A random configuration of amphiphilic molecules in solution at high temperature is quenched to a lower temperature. Our simulations show that the micellar shapes change from a cylindrical micelle to a planar bilayer as the number density increases. At higher densities, we also find the following characteristic features. (1) The potential energy relaxes in a stepwise manner. (2) The radius of gyration Rg of the largest micelles increases with time in a stepwise fashion. (3) The sharp bumps in Rg occur during coalescence of micelles.

Type
Papers
Information
Journal of Plasma Physics , Volume 72 , Issue 6 , December 2006 , pp. 1011 - 1014
Copyright
2006 Cambridge University Press

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