Molecular modeling of thermoset polymers has grown popular due to advances in computational techniques, efficient algorithms, and state-of-the-art force fields for classical molecular simulation. Almost all of the published studies to date have focused on epoxy based chemistry, with little attention paid to benzoxazine formulations. In this talk, we will demonstrate the utility of classical simulations for this less studied thermoset family. Leveraging GPU-accelerated molecular dynamics simulations, hundreds of simulations can be performed in a production environment to study new areas of chemical design space and debug problematic or confounding thermophysical or mechanical results.

Advances in molecular modeling of benzoxazine based thermoset polymers

255th National Meeting (2018)

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