Using all-atom molecular dynamics (MD) simulations, we are investigating the interactions of epoxy-amine resin with the glass fiber (especially silica) surface in the presence of monolayer glycidoxypropyltrimethoxy silane (GPS). To develop the atomistic model, first we deposit GPS molecules on the silica surface at different number densities and react them with the silica surface through a condensation reaction. A mixture of Epon828-Jeffamine<sup>®</sup> D-230 is then put on the silica surface and equilibrated to predict the epoxy-amine diffusion into the monolayer silane using the general AMBER force field. Epoxide-amine curing reaction among the epoxy, silane and amine are modeled using the cross-linking algorithm. The model is then subjected to Mode-I, Mode-II and Mixed-Model loading with the reactive force field ReaxFF to predict the stress-strain responses and failure loci within the interphase. Strain-rate and GPS bond-density dependent 3D Mixed-Mode traction surface (please see the attached image) will be developed to bridge length scale in the continuum level micro-mechanics modeling. Detailed morphology of the interphase at the atomistic scale will also be reported.

Molecular dynamics study of fiber-epoxy interphase with monolayer silane

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.