A coarse-grained molecular dynamics simulation of a sodium dodecyl sulfate micelle in aqueous solution

被引：69
|
作者：
Jalili, Seifollah [1 ,2 ]
Akhavan, Mojdeh [1 ]
机构：
[1] KN Toosi Univ Technol, Dept Chem, Tehran, Iran
[2] Inst Studies Theoret Phys & Math IPM, Computat Phys Sci Res Lab, Dept Nanosci, Tehran, Iran
来源：
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS | 2009年 / 352卷 / 1-3期
关键词：
Sodium dodecyl sulfate; Coarse-grained force field; Micelle; Molecular dynamics simulation; Amphiphilic; WATER; SURFACE; MODEL; SIZE;
D O I：
10.1016/j.colsurfa.2009.10.007
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Molecular dynamics simulations were performed for a sodium dodecyl Sulfate micelle in water using a coarse-grained model. Each dodecyl sulfate molecule was represented using four interaction beads, one for hydrophilic head group and three for the dodecyl chain. A number of properties such as the micelle size and shape, and the water penetration in the hydrocarbon core were examined. The coarse-grained model was shown to closely reproduce the results of atomistic simulations for sodium dodecyl sulfate micelle. (C) 2009 Elsevier B.V. All rights reserved.
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页码：99 / 102
页数：4
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