摘要
利用聚合物分子理论,推导了自由旋转珠杆链分子模型在广义坐标下的伊藤型随机微分方程(朗之万方程),构造了相应的Brown动力学模拟算法,首次研究了该模型在定常剪切流和拉伸流中的动力学行为及其流变性质,并在微机上利用MATHE-MATICA软件实现了流动中高分子微观结构形态演变的动态显示.
Using kinetic theory, the Ito stochastic-differential equations for the freely rotating bead-rod chain model is derived in generalized coordinates. A corresponding algorithm is then proposed to simulate the dynamic behavior and rheological properties of this model in steady shear flow and elongated flow. Computer animation of conformational transitions in polymer chains is realized with the help of MATHEMATICA software.
出处
《化工学报》
EI
CAS
CSCD
北大核心
1997年第4期395-400,共6页
CIESC Journal
基金
国家自然科学基金资助项目(No.19472056)
关键词
分子模型
动力学模拟
链结构
自由旋转杆链
molecular model, kinetic theory, Brownian dynamics simulation, rheological properties
