聚乙烯型尾形链构象统计Monte Carlo模拟的理论模型  

A new theoretical model for Monte Carlo simulation of conformational statistics of polyethylene tail chain

作　　者：姜心田[1] 钱慧君[1] 王宁[1] 王渭娜[1] 房喻[1] 

机构地区：[1]陕西师范大学化学与材料科学学院,陕西西安710062

出　　处：《陕西师范大学学报（自然科学版）》2001年第4期69-73,共5页Journal of Shaanxi Normal University：Natural Science Edition

基　　金：国家自然科学基金资助项目 (2 99730 2 4 )

摘　　要：以聚乙烯型尾形链为例 ,采用了不同于Metropolis原理的一种新理论模型 ,该模型根据链的实际键长 ,键角和Θ条件下每一链段处于不同旋转异构态的条件概率生成样本链分子 ;并且论述了该模型的实现步骤。A new theoretical model, which is different from Metropolis principle, is established by taking the tail chain of polyethylene(PE) as an example. The sample chain of PE is built according to the real bond length, bond angle and the conditional probability of a certain segment staying in one or another rotational isomeric state under Θ condition. In addition, the application of the model is described in detail, and the calculation of the conditional probability and the statistics mean value of related physical quantities are presented.

关 键 词：尾形链 构象统计 MONTE CARLO模拟 条件概率 聚乙烯 高分子链 旋转异构态 

分 类 号：O632.12[理学—高分子化学] O631.12[理学—化学]