Using molecular dynamics (MD) we are able to simulate critical distortional and dilatational deformations of crosslinked epoxy thermosets and relate these results to carbon fiber composite performance using finite elemental analysis (FEA) as described by Onset Theory. The MD simulation requires building representative crosslinked polymers, placing these polymers in periodic cells, annealing the periodic structures to an appropriate density, and production MD runs to determine the critical distortional and dilatational deformations. Onset Theory asserts that composites possessing fiber orientations which exploit distortional strain capability of the matrix are more structurally efficient. The effective yield strain as determined from the MD simulation for several amine cured epoxy formulations is shown to be a predictor of matrix distortional critical composite performance. This multiscale modelling approach has been employed to rapidly screen new resin formulations for expected composite performance and target top distortional performers for synthesis, scale-up, prepregging, and composite testing. The ability to virtually assess capability greatly decreases the time and cost of new materials development.

Connecting molecular to continuum: A multiscale modeling approach using molecular dynamics and finite element analysis to predict composite failure

249th National Meeting (2015)

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