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

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