单链高分子构象的非格子Monte Carlo模拟  

Off-lattice Monte Carlo Simulation for the Conformation of Single Polymer Chain

作　　者：张志学[1] 王海军[1] 

机构地区：[1]河北大学化学与环境科学学院,河北保定071002

出　　处：《河北大学学报（自然科学版）》2007年第2期166-169,共4页Journal of Hebei University(Natural Science Edition)

基　　金：河北省自然科学基金资助项目(B2006000959)

摘　　要：采用一种非格子Monte Carlo模拟方法对描述单链高分子链构象变化的2个物理量进行了数值模拟.通过计算,研究了单链高分子的均方回转半径、均方末端距以及末端距向量自相关函数随时间的演化过程.结果显示,当高分子链处于平衡状态时,其均方末端距平均值与均方回转半径平均值的比值为6.23,与理论结果吻合较好.进而又研究了单链高分子的弛豫过程,给出了末端距向量自相关函数的弛豫时间.The conformation of single polymer chain is studied by using an off-lattice Monte Carlo simulation, which involved the mean square radius of gyration and the mean square end-to-end distance of single polymer chain. Evolutions of the mean square radius of gyration, the mean square end-to-end distance and the autocorrelation function of the end-to-end vector are simulated. The result shows that when the polymer chain is equilibrium the ratio of the mean square end-to-end distance to the mean square radius of gyration is 6.23, which agrees well with the corresponding theoretical result. Furthermore, the author also studied the relaxation of single polymer chain and obtained the relaxation time of the autoeorrelation function of the end-to-end vector.

关 键 词：单链高分子 链构象 非格子模型 MONTE CARLO模拟 

分 类 号：O631.12[理学—高分子化学]