关键词: 产品设计, 计算机模拟, 分子模拟, 聚合物

Abstract:

A key step in the design of polymer molecules is to obtain repeating unit structures that meet a variety of properties. As a new developing method in chemical engineering, computer-aided molecular design (CAMD) technique can generate the repeat unit structures which satisfy the constraints using group contribution method, molecular dynamics (MD) technique can be used to simulate computer experiments to acquire systems properties at the micro level. This paper establishes a general CAMD-MD method to design polymers. First, repeat unit structures are identified based on group contribution method. Second, the weight of properties is determined respectively by using the analytic hierarchy process and properties of candidate structures are simulated based on molecular dynamics method. The CAMD-MD method is finally applied to the actual rubber structure, and the properties such as cohesive energy density, density, glass transition temperature and thermal conductivity are simulated to verify the feasibility of the method.

Key words: product design, computer simulation, molecular simulation, polymers