聚合物共混体系的多尺度模拟研究进展  

Multi-Scale Computer Simulations of Polymer Blends

作　　者：李孜孜[1] 王嘉骏[1] 顾雪萍[1] 冯连芳[1] 

机构地区：[1]浙江大学化学工程与生物工程学系化学工程联合国家重点实验室,浙江杭州310027

出　　处：《高分子材料科学与工程》2012年第4期182-186,190,共6页Polymer Materials Science & Engineering

基　　金：浙江省自然科学基金资助项目(Y4090319);化学工程联合国家重点实验室开放课题资助(SKL-ChE-08D03)

摘　　要：随着高性能计算机的发展,采用多尺度数值模拟的方法,研究聚合物共混体系的微观相形态和介观相界面、相分离过程等,对聚合物功能化和高性能化具有重要指导意义。首先简要介绍现阶段应用于聚合物共混体系的模拟方法,比较了各种方法的应用尺度范围和适用体系,并阐述了如何实现从分子尺度到介观尺度的贯通模拟。详细讨论了以分子动力学和耗散粒子动力学为基础的多尺度模拟方法,在二元和三元的聚合物共混体系的相容性和相形态研究中的应用。最后对多尺度模拟聚合物共混体系的研究方向提出建议。Polymer blending is one of the most efficient methods for polymer modification.With the development of high performance computer,the modeling of the polymer blends is thriving in practical applications.The multi-scale computer simulation for polymer blends was reviewed as well as the principle and fundamental theories were introduced briefly.It shows how to model a polymer blend system from the molecular scale to the meso-scale,and the applications of multi-scale computer simulation on the research fields of the morphology,phase separation and compatibility of polymer blends were reviewed in details.Finally,the research trend was suggested.

关 键 词：聚合物共混 分子模拟 介观尺度模拟 耗散粒子动力学 

分 类 号：TQ316[化学工程—高聚物工业]