Epoxy thermoset polymers are employed in biomedical, aerospace and semiconductor applications due to their broad range of properties. Experimentally, costly and time consuming approaches are necessary for accurate understanding of their physical properties. Predicting the properties using molecular simulation represents an alternative and accelerated route. Additionally, chemical structure-function relationships can be quickly explored using R-group enumeration. By modeling the process of curing the epoxy resin, quantitative predictions of thermomechanical properties including glass transition temperature, mechanical responsive via elastic constants and thermal expansion can be made.

Physical property prediction of epoxy-based thermoset polymers using automated high-throughput atomistic simulations

251st National Meeting (2016)

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