Computer-Aided Silicone Rubber Polymer Design Based on Connectivity Index and Molecular Dynamics Methods

Abstract

Silicone rubber is an important cushioning material in the aerospace industry. Currently, most silicone rubber materials are obtained through trial-and-error experiments, which are time-consuming and expensive. In this paper, a computer-aided molecular design (CAMD) framework based on connectivity index and molecular dynamics methods is proposed for the design of silicone rubber polymers. First, the product needs of the silicone rubber polymer are identified and converted into corresponding physical and chemical properties. Then, the silicone rubber polymer design problem is formulated as a model with evaluation criteria, structure constraints, and property constraints, in which the evaluation criteria are determined using the analytic hierarchy process. Subsequently, the established model is solved through the decomposition-based algorithm. Finally, a case study of the silicone rubber polymer is analyzed with the degree of polymerization and cross-linking density as structure variables to demonstrate the application of the CAMD framework.