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    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

    • 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。

       

      Abstract: The influence of nanoparticle-polymer interaction on aggregation process of nanocomposites was studied by molecular dynamics simulation using coarse grained model. Results show that the cluster structure 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 system with interaction strength between particles εNP=1.0 is 2.05, in consistent with TEM picture of polyimide-carbon black composites system. Result of simulation on dynamic percolation system shows the higher interaction leads to a delayed percolation time and a decreased percolation transition rate, which agrees well with experimental observation in dynamic electrical percolation.

       

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