文献类型：期刊文献

中文题名：非离子表面活性剂溶液自聚集行为的Monte Carlo模拟

英文题名：Monte Carlo Simulation for the Self-Aggregation of Nonionic Surfactants

作者：何雪莲[1];史济斌[1];彭昌军[1];柳鹏辉[1];叶汝强[1]

机构：[1]华东理工大学化学系,上海200237

年份：2005

卷号：31

期号：2

起止页码：173

中文期刊名：华东理工大学学报（自然科学版）

外文期刊名：Journal of East China University of Science and Technology

收录：CSTPCD;;EI(收录号：2005209110085);Scopus;北大核心:【北大核心2004】；CSCD:【CSCD2011_2012】；

基金：国家自然科学基金项目(20236010;20476025;20246001);上海市教委资助项目

语种：中文

中文关键词：Monte;Carlo模拟;非离子表面活性剂;临界胶束浓度;格子模型

外文关键词：Monte Carlo simulation; nonionic surfactant; critical micelles concentration; lattice model

摘要：用MonteCarlo方法模拟了非离子表面活性剂溶液形成胶束的情况。考察了链长、分子间相互作用能对表面活性剂的聚集能力、聚集形态的影响。模拟结果显示:尾基-溶剂间、尾基-尾基间的作用能越大,越易形成胶束,所对应的临界胶束浓度(CMC)越小,而头基-溶剂间的作用能对胶束的形成影响不大。CMC随表面活性剂链长的增加而降低。胶束在溶液中的形成过程经历了形成大胶束→大胶束分散为小胶束→小胶束再长大的过程。
Monte Carlo simulation method was employed to study the self-aggregation of nonionic surfactants in a selective solvent. The effects of interaction energy between solvent and surfactant and the chain length of surfactant on the aggregation ability of surfactant and configuration of micelles were investigated. Results show that the surfactant is prone to congregate and then forms micelles, with the strengthening of the tail segment of surfactant and solvent repulsive energy or the tail-to-tail abstractive energy, the corresponding critical micelles concentration(CMC) decreases gradually. The head-to-solvent interaction energy has little effect on the formation of micelles. Along with the increasing of the chain length of surfactant, CMC obviously declines. Simulation results show that surfactant molecules initially engender larger micelles, then separate into smaller ones, and consequently those smaller ones continue to grow as larger ones.