中国石油大学学报（自然科学版）2011，Vol.35Issue(6)：153-158,163,7.DOI:10.3969/j.issn.1673-5005.2011.06.027
羟基取代双烷烃链苯磺酸盐水气界面单层膜的分子动力学模拟
Molecular dynamics simulation of hydroxyl substituting dialkyl benzene sulfonate self-assembly membrane at air-water interface
摘要
Abstract
The forming process of self-assembly membrane ( SAM) consisting of sodium 2-hydroxy-3, 5-alkyl benzene sulfon-ate surfactant molecules at air-water interface was studied by molecular dynamics simulation. The morphology of monolayer was analyzed through density profiles, and the configuration of head groups was investigated by analysis of radial distribution function (RDF) and H-bonding distribution. And the configuration of hydrophobic alkyl chains was also investigated preliminarily by rotational time correlation function. The results show that the hydroxyl weakens electrostatic interaction among head groups and increases the surface excess concentration. Moreover, the two alkyl chains take remarkably different configuration , and the tendency to entanglement of these chains in the SAM may enhance the hydrophobic interaction between solvent and surfactant molecules.关键词
表面活性剂/分子动力学/模拟/水气界面/单层膜Key words
surfactants/molecular dynamics/simulation/air-water interface/self-assembly membrane分类
化学化工引用本文复制引用
王业飞,于维钊,胡松青..羟基取代双烷烃链苯磺酸盐水气界面单层膜的分子动力学模拟[J].中国石油大学学报（自然科学版）,2011,35(6):153-158,163,7.基金项目
中国博士后科学基金(20100471576):"泰山学者"建设工程项目(ts20070704) （20100471576）
中国石油科技创新基金项目(2010D-5006-0204) （2010D-5006-0204）
