Molecular modeling of shear-induced alignment of cylindrical micelles

Gaurav Arya; Athanassios Z. Panagiotopoulos

doi:10.1016/j.cpc.2005.03.060

Molecular modeling of shear-induced alignment of cylindrical micelles

Gaurav Arya, Athanassios Z. Panagiotopoulos

Research output: Contribution to journal › Conference article › peer-review

13 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	262-266
Number of pages	5
Journal	Computer Physics Communications
Volume	169
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cpc.2005.03.060
State	Published - Jul 1 2005
Event	Proceedings of the Europhysics Conference on Computational Physics 2004 CCP 2004 - Duration: Sep 1 2004 → Sep 4 2004

All Science Journal Classification (ASJC) codes

Hardware and Architecture
General Physics and Astronomy

Keywords

Alignment
Micelles
Molecular Dynamics
Monte Carlo
Self-assembly
Shear

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10.1016/j.cpc.2005.03.060

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title = "Molecular modeling of shear-induced alignment of cylindrical micelles",

abstract = "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.",

keywords = "Alignment, Micelles, Molecular Dynamics, Monte Carlo, Self-assembly, Shear",

author = "Gaurav Arya and Panagiotopoulos, {Athanassios Z.}",

note = "Funding Information: This work was supported by the NSF (MRSEC program) through the Princeton Center for Complex Materials (Grant No. DMR 0213706). Additional support has been provided by the Department of Energy (Grant No. FG02-01ER15121) and the ACS-PRF (Grant No. 38165-AC9). We also thank Paul Chaikin, Richard Register and Mark Tuckerman for useful discussions.; Proceedings of the Europhysics Conference on Computational Physics 2004 CCP 2004 ; Conference date: 01-09-2004 Through 04-09-2004",

year = "2005",

month = jul,

day = "1",

doi = "10.1016/j.cpc.2005.03.060",

language = "English (US)",

volume = "169",

pages = "262--266",

journal = "Computer Physics Communications",

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TY - JOUR

T1 - Molecular modeling of shear-induced alignment of cylindrical micelles

AU - Arya, Gaurav

AU - Panagiotopoulos, Athanassios Z.

N1 - Funding Information: This work was supported by the NSF (MRSEC program) through the Princeton Center for Complex Materials (Grant No. DMR 0213706). Additional support has been provided by the Department of Energy (Grant No. FG02-01ER15121) and the ACS-PRF (Grant No. 38165-AC9). We also thank Paul Chaikin, Richard Register and Mark Tuckerman for useful discussions.

PY - 2005/7/1

Y1 - 2005/7/1

N2 - 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.

AB - 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.

KW - Alignment

KW - Micelles

KW - Molecular Dynamics

KW - Monte Carlo

KW - Self-assembly

KW - Shear

UR - http://www.scopus.com/inward/record.url?scp=21244439893&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=21244439893&partnerID=8YFLogxK

U2 - 10.1016/j.cpc.2005.03.060

DO - 10.1016/j.cpc.2005.03.060

M3 - Conference article

AN - SCOPUS:21244439893

SN - 0010-4655

VL - 169

SP - 262

EP - 266

JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 1-3

T2 - Proceedings of the Europhysics Conference on Computational Physics 2004 CCP 2004

Y2 - 1 September 2004 through 4 September 2004

ER -

Molecular modeling of shear-induced alignment of cylindrical micelles

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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