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Molecular modeling of shear-induced alignment of cylindrical micelles

Publication ,  Journal Article
Arya, G; Panagiotopoulos, AZ
Published in: Computer Physics Communications
July 1, 2005
Published version (DOI)

This paper presents results from Monte Carlo (MC) and molecular dynamics (MD) simulations on the shear-induced long-ranged alignment of cylindrical micelles in thin films. The surfactant is represented on a lattice and the shear flow is simulated via incorporation of a shear-induced potential energy term within the acceptance criteria in the MC simulations. The MD simulations are conducted on a coarse-grained, off-lattice surfactant while the shear flow is imposed in thin films by sliding confining walls in opposite directions. It is shown that the two methods lead to different steady state orientations of micelles. We also discuss several problematic issues concerned with incorporating shear or dynamics within MC schemes. © 2005 Elsevier B.V. All rights reserved.

Duke Scholars

Gaurav Arya
Author Gaurav Arya Thomas Lord Department of Mechanical Engineering and Materia ...

Published In

Computer Physics Communications

DOI

10.1016/j.cpc.2005.03.060

ISSN

0010-4655

Publication Date

July 1, 2005

Volume

169

Issue

1-3

Start / End Page

262 / 266

Related Subject Headings

  • Nuclear & Particles Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 46 Information and computing sciences
  • 08 Information and Computing Sciences
  • 02 Physical Sciences
  • 01 Mathematical Sciences
 

Citation

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Arya, G., & Panagiotopoulos, A. Z. (2005). Molecular modeling of shear-induced alignment of cylindrical micelles. Computer Physics Communications, 169(1–3), 262–266. https://doi.org/10.1016/j.cpc.2005.03.060
Arya, G., and A. Z. Panagiotopoulos. “Molecular modeling of shear-induced alignment of cylindrical micelles.” Computer Physics Communications 169, no. 1–3 (July 1, 2005): 262–66. https://doi.org/10.1016/j.cpc.2005.03.060.
Arya G, Panagiotopoulos AZ. Molecular modeling of shear-induced alignment of cylindrical micelles. Computer Physics Communications. 2005 Jul 1;169(1–3):262–6.
Arya, G., and A. Z. Panagiotopoulos. “Molecular modeling of shear-induced alignment of cylindrical micelles.” Computer Physics Communications, vol. 169, no. 1–3, July 2005, pp. 262–66. Scopus, doi:10.1016/j.cpc.2005.03.060.
Arya G, Panagiotopoulos AZ. Molecular modeling of shear-induced alignment of cylindrical micelles. Computer Physics Communications. 2005 Jul 1;169(1–3):262–266.
Journal cover image

Published In

Computer Physics Communications

DOI

10.1016/j.cpc.2005.03.060

ISSN

0010-4655

Publication Date

July 1, 2005

Volume

169

Issue

1-3

Start / End Page

262 / 266

Related Subject Headings

  • Nuclear & Particles Physics
  • 51 Physical sciences
  • 49 Mathematical sciences
  • 46 Information and computing sciences
  • 08 Information and Computing Sciences
  • 02 Physical Sciences
  • 01 Mathematical Sciences