Clustering Approach for Multidisciplinary Optimum Design of Cross-Linked Polymer

This paper proposes a new and systematic approach for optimum design of thermosetting resin systems based on molecular-dynamics simulations. Specifically, the results of simulations for chemical reaction (cross-linking) and mechanical properties of epoxy resin are clustered with a self-organizing map (SOM) that enables to comprehensibly visualize the characteristics of complex structured polymers. Moreover, the scatter-plot matrix (SPM) is introduced to analyze the specific data. Thus, SOM is used to find common features in a molecular structure, and SPM helps to clarify molecular-scale mechanism in the clusterization. Through the analysis, the authors find that base resins with multireactive functional groups contribute to superior mechanical properties, and these properties stem from the hydrogen-bond network distributed throughout the system. The approach, which is thought to be one of chemical informatics, has broad ranges of applications that are not limited to epoxy resin but can be applied to any kind of thermosetting resins. (Figure presented.).