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

摘要：

聚合物分子设计的关键步骤是得到能够满足多种性质要求的重复单元结构。作为化学产品工程中的新型发展手段，计算机辅助分子设计(CAMD)技术可以通过基团贡献法生成满足约束条件的聚合物重复单元结构，分子动力学(MD)技术则可以在微观层面上进行计算机实验模拟系统性质。建立了聚合物的CAMD-MD通用设计方法，并进行轮胎橡胶聚合物的分子设计，首先基于基团贡献法进行重复单元的设计；其次，利用层次分析法确定多性质权重排名，并基于分子动力学方法探究候选结构的性质；最后将方法应用于实际橡胶结构中，模拟得到聚能密度、密度、玻璃化转换温度和热导率性质，验证了方法的可行性。

关键词: 产品设计, 计算机模拟, 分子模拟, 聚合物