Hostname: page-component-586b7cd67f-t8hqh Total loading time: 0 Render date: 2024-11-29T14:49:03.622Z Has data issue: false hasContentIssue false

Molecular dynamics simulation of self-organization in amphiphilic solution

Published online by Cambridge University Press:  20 December 2006

SUSUMU FUJIWARA
Affiliation:
Polymer Science and Engineering, Faculty of Textile Science, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan ([email protected])
MASATO HASHIMOTO
Affiliation:
Polymer Science and Engineering, Faculty of Textile Science, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan ([email protected])
TAKASHI ITOH
Affiliation:
Polymer Science and Engineering, Faculty of Textile Science, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan ([email protected])

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
Copyright
2006 Cambridge University Press

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)