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.

引用

页码：99 / 102

页数：4

共 50 条

[21] Coarse-Grained Molecular Dynamics Simulation of a Red Blood Cell
Jiang Li-Guo
Wu Heng-An
Zhou Xiao-Zhou
Wang Xiu-Xi
[J]. CHINESE PHYSICS LETTERS, 2010, 27 (02)
[22] Coarse-Grained Molecular Dynamics Simulation of Lysozyme Protein Crystals
Farhadian, Nafiseh
Shariaty-Niassar, Mojtaba
Malek, Kourosh
Maghari, Ali
[J]. CHEMICAL PRODUCT AND PROCESS MODELING, 2011, 6 (01):
[23] Coarse-Grained Molecular Dynamics Simulation of Polyethylene Terephthalate (PET)
Wang, Qifei
Keffer, David J.
Nicholson, Donald M.
Thomas, J. Brock
[J]. MACROMOLECULES, 2010, 43 (24) : 10722 - 10734
[24] Coarse-grained molecular dynamics simulation of supramolecular anticancer nanotubes
Manandhar, Anjela
Kang, Myungshim
Loverde, Sharon
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 257
[25] Coarse-grained molecular dynamics simulation of nanofilled crosslinked rubber
Yagyu, Hiromasa
Utsumi, Takayuki
[J]. COMPUTATIONAL MATERIALS SCIENCE, 2009, 46 (02) : 286 - 292
[26] Coarse-grained molecular dynamics simulation of the aggregation properties of phospholipid
Zhao, Yan
Ng, Hou T.
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
[27] Study of Nanorheology and Nanotribology by Coarse-grained Molecular Dynamics Simulation
Hiroshi Morita
Takayuki Ikehara
Toshio Nishi
Masao Doi
[J]. Polymer Journal, 2004, 36 : 265 - 269
[28] Study of nanorheology and nanotribology by coarse-grained molecular dynamics simulation
Morita, H
Ikehara, T
Nishi, T
Doi, M
[J]. POLYMER JOURNAL, 2004, 36 (03) : 265 - 269
[29] Coarse-grained molecular dynamics simulation of small ferrogel objects
Ryzhkov, A. V.
Melenev, P. V.
Holm, C.
Raikher, Yu. L.
[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2015, 383 : 277 - 280
[30] Multiconfigurational Coarse-Grained Molecular Dynamics
Sharp, Morris E.
Vazquez, Francisco X.
Wagner, Jacob W.
Dannenhoffer-Lafage, Thomas
Voth, Gregory A.
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (05) : 3306 - 3315

← 1 2 3 4 5 →