Molecular Simulation of Structural and Dynamic Properties of Bioepoxy-based Materials Combined with Machine Learning Analysis
발표자
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초록
내용
With increasing environmental issues, there have been many efforts to investigate reprocessable (recyclable) polymeric materials with high mechanical strength. In particular, crosslinked polymers cannot be readily recycled, so vitrimers employing self-healing behavior under certain conditions have been studied in industrial plastics. In general, vitrimers consist of petroleum-based epoxies; however, here we attempt to investigate the molecular characteristics of bio-epoxy-based vitrimers via computational approaches. We analyze the structural and dynamic properties with the self-healing mechanism of systems by performing nonequilibrium molecular dynamics (NEMD) simulations. Additionally, we demonstrate the relationship between the structural and mechanical properties of vitrimers obtained from NEMD through artificial intelligence models. We expect that this provides insights into the intrinsic characteristics of bio-epoxy-based materials based on combined computational methodologies.