文献类型：期刊文献

中文题名：凝胶网络中溶剂性质的分子动力学模拟

英文题名：Molecular dynamics simulation of properties of solvent in gel network

作者：冯剑[1];黄永民[1];刘洪来[1]

机构：[1]华东理工大学化学系

年份：2007

卷号：58

期号：5

起止页码：1073

中文期刊名：化工学报

外文期刊名：CIESC Journal

收录：CSTPCD;;EI(收录号：20072410652264);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;20606010);上海市教委E研究院-上海高校网格项目(200303);教育部博士点基金项目(20050251004);上海市科委重大基础研究项目(05DJ14002)~~

语种：中文

中文关键词：分子动力学;凝胶网络;扩散系数;密度分布

外文关键词：molecular dynamics; gel network; diffusion coefficient; density distribution

摘要：Three kinds of gel networks with different structures were studied via molecular dynamics(MD)simulation.Both the pressure and the self-diffusion coefficient of the solvent were investigated in detail,as well as the density distribution of the solvent in different regions of gel networks.The simulated results showed that the heterogeneity of gel structures had little influence on the properties of the solvent in the studied gel networks,although there was considerable difference between pure solvent and the solvent in the gel networks.
Three kinds of gel networks with different structures were studied via molecular dynamics （MD） simulation. Both the pressure and the self-diffusion coefficient of the solvent were investigated in detail, as well as the density distribution of the solvent in different regions of gel networks. The simulated results showed that the heterogeneity of gel structures had little influence on the properties of the solvent in the studied gel networks, although there was considerable difference between pure solvent and the solvent in the gel networks.