化工学报2011，Vol.62Issue(11)：3215-3221,7.DOI:10.3969/j.issn.0438-1157.2011.11.034
十二烷基-β-D-葡萄糖苷单层膜界面性质的分子动力学模拟
Molecular dynamics simulation of dodecyl-β-D-glucoside surfactant monolayer
摘要
Abstract
Interfacial self-assembly structure of surfactants is one of the key properties for its application. Taking account of limitation of experimental techniques in characterization of such structures, molecular dynamics simulation has emerged to be one of the powerful tools for investigating surfactant interfacial processes. In this paper, the structural and dynamic properties of mono-layer membrane consisting of non-ionic surfactant dodecyl-(3 -D-glucoside at various concentrations on interfaces between aqueous and gaseous phases were studied with molecular dynamic simulation. The structure and stability of the mono-layer membrane were investigated with the density distribution and mean square displacement curves of surfactant molecules at different concentrations, and interface formation energy of different surfactant self-assembly systems. And the arrangement of alkyl chains in the membrane of these surfactant systems was also compared in terms of the average order parameters of C atoms in alkyl chains of the surfactant molecules. Simulation results showed that with the increase of surfactant concentration, the thickness of the membrane increased, the arrangement of alkyl chains on the interface became more orderly, and the migration ability of the membrane was reduced to achieve improved stability.关键词
分子动力学模拟/表面活性剂/界面形成能/MSD曲线Key words
molecular dynamics simulation/surfactant/interface formation energy/MSD curve分类
化学化工引用本文复制引用
于维钊,于立军,张军,胡松青,提阳,王攀..十二烷基-β-D-葡萄糖苷单层膜界面性质的分子动力学模拟[J].化工学报,2011,62(11):3215-3221,7.基金项目
中国石油科技创新基金项目(2010D-5006-0204) （2010D-5006-0204）
中国博士后科学基金项目(20100471576). （20100471576）
