聊城大学学报（自然科学版）2018，Vol.31Issue(4)：99-103,5.DOI:10.19728/j.issn1672-6634.2018.04.017
分子动力学模拟温度对CTAB/SA胶束结构的影响
Molecular Dynamics Simulation of the Effect of Temperature on the CTAB/SA Structure
摘要
Abstract
Molecular dynamics simulations were performed to study the effect of temperature on the aggregated structure for aqueous mixtures of a cationic surfactant (cetyltrimethylammonium bromide, CTAB) and salicylate acid (SA), The spherical micelle was obtained at 80℃ and pH 0, which is in well agreement with the experimental researches, By analyzing the mean square displacement and radical distribution functions of the molecules in the micellar system, it can be concluded that higher temperature enhanced the molecular motion, The interactions between the surfactant and the salicylate molecules or Cl-ions weakened, Thus, the repulsion of the CTA+headgroups led to the breakage of the pre-assembled cylindrical micelle into spherical micelles, The simulations revealed an atomic-level insight into the mechanism of temperature induced shape transitions in the CTAB/SA systems, which was expected to provide useful information for the experimental researches,关键词
分子动力学/表面活性剂/蠕虫状胶束/聚集结构Key words
molecular dynamics simulation/surfactant/wormlike micelles/aggregation分类
化学化工引用本文复制引用
王悦,孟祥狄,牟斌,延辉..分子动力学模拟温度对CTAB/SA胶束结构的影响[J].聊城大学学报（自然科学版）,2018,31(4):99-103,5.基金项目
国家自然科学基金项目 (21203084) （21203084）
聊城大学大学生科技文化创新基金项目 (26312173605) 资助 （26312173605）
