Multiscale modeling of polymer nanocomposites

Investigation into the interphase region and its influence on mechanical performance

In this project, molecular dynamics simulations of polymer - carbon nanotube composites are used to better understand and inform the film and fiber spinning developments of the lab. As it is material agnostic, the approach is validated on both PAN-CNT and PVA-CNT systems and can be extended to any crystalline polymer. By maintaining crystallinity when converting to Abaqus, we are able to develop improved representative volumes to describe the semi-crystalline polymer multiscale behavior both in neat and composite functions. Experimental validation is done through the fabrication of polymer films and fibers via dry-wet (gel) spinning.