Molecular simulation of self-assembly structure and interfacial interaction for SDBS adsorption on graphene

被引：30

作者：

Sun, Haoyue ^{[1
]}

Yang, Xiaoning ^{[1
]}

机构：

[1] Nanjing Univ Technol, Coll Chem & Chem Engn, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Jiangsu, Peoples R China

来源：

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS | 2014年 / 462卷

基金：

中国国家自然科学基金;

关键词：

Molecular dynamics (MD) simulation; Graphene; SDBS surfactant; Self-assembly; Adsorption; Dispersion; SODIUM DODECYL-SULFATE; SDS SURFACTANT; EXFOLIATION; GRAPHITE; DYNAMICS; ORGANIZATION; AGGREGATION; NANOTUBES; INSIGHTS;

D O I：

10.1016/j.colsurfa.2014.08.013

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：

Self-assembly of surfactant molecules on the graphene surface is of great importance for better preparation and application of graphene nanoparticles. Herein, classical molecular dynamics (MD) simulation has been performed to study the adsorption self-assembly of sodium dodecylbenzene sulfonate (SDBS) on nanosized graphene sheets. The effect of surface coverage on the self-assembly structure has been thoroughly investigated by quantifying various interfacial properties. In particular, we probed unique supramolecular morphology with SDBS adsorption on multilayer graphene nanosheets. Under higher surfactant concentration, multilayered micelles can be formed on the graphene surfaces. We also simulated the potential of mean force (PMF) between two nanoscale graphene sheets covered by SDBS surfactants in order to understand the interaction mechanism in the SDBS-based graphene dispersion and stabilization. This result verifies that the SDBS surfactants have ability to disperse and stabilize graphenes. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：82 / 89

页数：8

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