Brown Dynamics Simulation Of Polymer Molecular Models

After decades of intensive research, polymer science and engineering has being becoming a mature field. Studying dynamic and rheological properties of polymer from the perspective of molecular can help us understand the structure and properties of high polymer material, and promote the development of materials engineering and biological engineering. In recent years, with the development of computer software and numerical tools, Brownian dynamics simulation has been becoming a powerful simulation tool in polymer science.By applying two dynamic models of polymer and developing different Brownian dynamics simulation methods, this article studied the dynamic properties of a polymer. Following conclusions are obtained in this paper:(1) A kinetic equation of finitely extensible nonlinear elastic (FENE) bead-spring model is given to describe the dynamical properties of a polymer in extensional flow, and the Euler method is adopted to simulate the model. Using the model and the numerical approach, the effect of different extension rates on fractional extension of molecules is analyzed.(2)A kinetic equation of finitely extensible nonlinear elastic (FENE) dumbbell model with internal viscosity is deduced, and the weak approximation scheme of three order of accuracy is introduced to simulate the dynamics of FENE dumbbell model in shear flow. The fractional extension of molecules is computed under different Weissenberg numbers, and a conclusion is made by comparing the numerical simulation results with relevant experimental datas.