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.
出处
《化工学报》
EI
CAS
CSCD
北大核心
2007年第5期1073-1076,共4页
CIESC Journal
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)~~
关键词
分子动力学
凝胶网络
扩散系数
密度分布
molecular dynamics
gel network
diffusion coefficient
density distribution
