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

共 17 条

[1] Macroscopic orientation of block copolymer cylinders in single-layer films by shearing [J].

Angelescu, DE ;

Waller, JH ;

Adamson, DH ;

Deshpande, P ;

Chou, SY ;

Chaikin, PM .

ADVANCED MATERIALS, 2004, 16 (19) :1736-+

[2]

Arya G, 2004, PHYS REV E, V70, DOI 10.1103/PhysRevE.70.031501

[3] Efficient viscosity estimation from molecular dynamics simulation via momentum impulse relaxation [J].

Arya, G ;

Maginn, EJ ;

Chang, HC .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (06) :2079-2087

[4] Dynamics of shear-induced alignment of a lamellar diblock: A rheo-optical, electron microscopy, and X-ray scattering study [J].

Chen, ZR ;

Issaian, AM ;

Kornfield, JA ;

Smith, SD ;

Grothaus, JT ;

Satkowski, MM .

MACROMOLECULES, 1997, 30 (23) :7096-7114

[5]

Evans D.J., 1990, STAT MECH NONEQUILIB

[6] Comment on "Modified nonequilibrium molecular dynamics for fluid flows with energy conservation" [J. Chem. Phys. 106, 5615 (1997)] [J].

Evans, DJ ;

Searles, DJ ;

Hoover, WG ;

Hoover, CG ;

Holian, BL ;

Posch, HA ;

Morriss, GP .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (10) :4351-4352

[7] SHEAR THICKENING AND TURBULENCE IN SIMPLE FLUIDS [J].

EVANS, DJ ;

MORRISS, GP .

PHYSICAL REVIEW LETTERS, 1986, 56 (20) :2172-2175

[8] NOVEL SCHEME TO STUDY STRUCTURAL AND THERMAL-PROPERTIES OF CONTINUOUSLY DEFORMABLE MOLECULES [J].

FRENKEL, D ;

MOOIJ, GCAM ;

SMIT, B .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1992, 4 (12) :3053-3076

[9] Molecular dynamics simulation of the phase behavior of lamellar amphiphilic model systems [J].

Guo, H ;

Kremer, K .

JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (17) :9308-9320

[10] Dynamics of pattern coarsening in a two-dimensional smectic system [J].

Harrison, C ;

Cheng, ZD ;

Sethuraman, S ;

Huse, DA ;

Chaikin, PM ;

Vega, DA ;

Sebastian, JM ;

Adamson, DH .

PHYSICAL REVIEW E, 2002, 66 (01) :1-011706

← 1 2 →