Molecular modeling of shear-induced alignment of cylindrical micelles

被引：12

作者：

Arya, G ^{[1
]}

Panagiotopoulos, AZ ^{[1
]}

机构：

[1] Princeton Univ, Dept Chem Engn, Princeton, NJ 08544 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2005年 / 169卷 / 1-3期

关键词：

self-assembly; micelles; shear; alignment; Monte Carlo; molecular dynamics;

D O I：

10.1016/j.cpc.2005.03.060

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

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. (c) 2005 Elsevier B.V All rights reserved.

引用

页码：262 / 266

页数：5

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