嵌段共聚高分子系统微观相变的Monte Carlo模拟  

Monte Carlo Simulation for Microphase Separation of Diblock Copolymers

作　　者：冯捷[1] 蔡钧[1] 刘洪来[1] 胡英[1] 

机构地区：[1]华东理工大学化学系,上海200237

出　　处：《华东理工大学学报（自然科学版）》2000年第4期421-424,共4页Journal of East China University of Science and Technology

基　　金：国家自然科学基金!资助项目 (2 9736 170 )

摘　　要：对高浓度高分子系统的 Monte Carlo模拟算法和高分子链的微松弛模式进行了分析比较 ,采用键长涨落模型空穴扩散法对无热高分子系统的平均末端距和对称共聚高分子系统的微观相结构进行了模拟 ,发现去除或保留中间链节蛇行运动 ,得到的模拟结果有一定的差别。去除该运动模式得到的平均末端距、标度指数及共聚高分子系统的微观层状结构的层间距要比保留该运动模式的大 ,表明中间链节的蛇行运动会导致高分子链的过分收缩。Several kinds of Monte Carlo simulation algoithm and micro relaxation model for dense polymer systm have been inspected. The mean end to end distance of athermal polymer and the microphase structure of symmetrical diblock copolymer have been simulated by using free volume diffusion algorithm for bond fluctuation model. It is found that in the simulated results exist some discepancy if the reptation move mode of middle segment in free volume diffusion algorithm is taken or not. The mean end to end distance of polymer, scaling exponent and the thickness of layer for lamella diblock copolymer obtained from the simulation deleting the reptation of middle segment are larger than those from the simulation containing this move mode. These phenomena show that reptation move mode of middle segment may lead to over coil of the polymer chain.

关 键 词：微观相变 蒙特卡罗模拟 嵌段共聚高分子系统 

分 类 号：O631.12[理学—高分子化学] O242.1[理学—化学]