梳型高分子Monte Carlo模拟中三键交联单元运动的算法  

A Motion Algorithm of Three-Bond Unit in the Monte Carlo Simulation of Comb Polymer

作　　者：许文彬[1] 韩兆让[1] 王宏 田卫星 陈仲 

机构地区：[1]吉林大学化学学院,吉林长春130023 [2]吉林省计算中心,吉林长春130012

出　　处：《高分子材料科学与工程》2013年第3期165-168,共4页Polymer Materials Science & Engineering

基　　金：吉林省科技发展项目(20106016)

摘　　要：提出了一种用于梳型高分子中三键交联单元运动的新算法,用新算法统计了梳型高分子的静态和动态性质,并与Larson等人的单位置键长涨落算法进行了比较。经检验证明,梳型高分子的静态性质——均方回转半径对应分子量的双对数函数呈直线关系,与Rouault与Shiokawa的模拟结果吻合;梳型高分子的3个动态性质——质量中心扩散均方值、链节运动自相关函数与链节相对于质量中心运动相关函数随时间变化的趋势符合Rouse-Zimm理论;在三维格子模型中新算法可使梳型高分子链中含三键交联单元的运动效率提高1倍以上。A motion algorithm for three-bond units in comb polymer was proposed. The static and dynamic properties of comb polymer were calculated using this algorithm, and the algorithm was compared with the bond fluctuation model proposed by Larson etc. The results show that the gyration radius of the comb polymer and the molecular weight are lg-lg type linearity, the trend of the mean-square center-of mass displacement, mean-square displacement and the mean-square center-of-mass displacement of comb polymer changing with time are coincided with the Rouse-Zimm theory, the simulation efficiency of the comb polymer is obviously improved more than one time in three-dimensional lattice model,. The problem that the three-bond units of comb polymer can not move in Lason＇s method in two-dimensional lattice model was solved using the new algorithm.

关 键 词：梳型高分子 MONTE CARLO模拟 三键交联单元 运动算法 格子模型 

分 类 号：O63[理学—高分子化学]