聚合物流动分子水平的数值模拟

NUMERICAL SIMULATION OF POLYMERIC FLOW BASED ON MOLECULAR MODELS

提出一种新的聚合物流动分子水平的模拟方法,即将流线有限元与分子模型的Brown动力学模拟相结合,求解聚合物复杂流动问题。编写了相应的计算程序,成功地对平行平板间的绕圆柱流进行了模拟。研究的流体介质为Oldroyd-B流体,该流体对应虎克哑铃分子模型的牛顿溶剂稀溶液。通过和采用本构方程的计算结果对比,对这一新方法进行了评价。

A new method for numerical calculation of polymeric flow based on simulation of molecular models of polymers is presented. The approach directly combines streamline finite element method with stochastic simulation of molecular models and thus obviates the need for a constitutive equation to describe the fluid. The problem considered for testing the method is the two - dimensconal steady flow of an Oldroyd - B fluid past a circular cylinder between two parallel plates. A comparison is made between the numerical results obtained using the new approach and those obtained using the closed- form constitutive equation of the Oldroyd -B model.