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Block chemistry for accurate modeling of epoxy resins
Accurate molecular modelling of the physical and chemical behavior of highly cross-linked epoxy resins at the atomistic scale is important for the design of new property-optimized materials. However, a systematic approach to parametrizing and characterizing these systems in molecular dynamics is missing. We, therefore, present a unified scheme to derive atomic charges for amine- based epoxy resins, in agreement with the AMBER force field, based on defining reactive fragments – blocks – buildingdoi:10.26434/chemrxiv-2022-d5cwr fatcat:vxg5ixpajbebrokcupcltiiuqu