纳米粒子填充聚合物体系中凝聚结构和渗流转变的分子动力学模拟  

Molecular Dynamics Simulation of Cluster Structure and Percolation Transition in Nanoparticle Filled Polymer Composites

作　　者：倘余昌[1] 刘星[1] 吴国章[1] 

机构地区：[1]华东理工大学材料科学与工程学院,超细材料制备与应用教育部重点实验室,上海200237

出　　处：《功能高分子学报》2013年第2期123-127,141,共6页Journal of Functional Polymers

基　　金：国家自然科学基金(20974033)

摘　　要：通过粗粒化模型,采用分子动力学模拟的方法研究了纳米粒子填充聚合物体系中粒子的凝聚过程。结果表明:纳米粒子和基体粒子间的相互作用决定了团聚体的结构,且作用力越大则团聚体的分形维数越高,当粒子的相互作用强度(εNP)为1.0时,模拟体系中团聚体的分形维数为2.05,与聚酰亚胺-炭黑体系透射电镜照片结果一致。对渗流过程的模拟结果表明,相互作用力的增大会导致渗流时间的增加,渗流转变速率减慢,与动态电渗流实验的实测结果相符合。was studi structure The influence of nanoparticle-polymer interaction on aggregation process of nanocomposites ed by molecular dynamics simulation using coarse grained model. Results show that the cluster of system during aggregation is determined by the interaction, and a higher interaction leads to a higher fractal dimension of cluster. The fractal dimension of s ticles εNP = 1, 0 is 2. 05, in consistent with TEM picture o Result of simulation on dynamic percolation system shows th tion time and a decreased percolation transition rate, which f e ystem with interac polyimide-carbon higher interaction tlon s black trength between par composites system. leads to a delayed perco agrees well with experimental observation dynamic electrical percolation.

关 键 词：分子动力学模拟 纳米复合物 分形维数 渗流转变 

分 类 号：O631[理学—高分子化学]