Computational Mechanics Research Laboratory

The mechanical and thermal response of nanocomposites is affected by phenomena taking place at multiple length scales ranging from molecular to structural scales. A multi-scale computational model will be developed in this research for evaluating thermo-mechanical properties and failure in nanocomposites. The model will develop methods for bridging the length and time scales by coupling continuum models (CM) of solids with molecular dynamics (MD) models at atomic scales. In addition to homogenization theories of equating Hamiltonians, the models will investigate the application of concurrent solutions in contiguous CM and MD domains through quasi-continuum approaches. Such coupling is necessary for predicting failure of these composites through fiber breakage or interfacial decohesion. The proposed work is an important part of the nanocomposites initiative that has been proposed in the NSEC work.

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