All-atom molecular dynamics study on mechanical properties of polystyrene glass

We examine all-atom molecular dynamics to obtain mechanical properties of glass polystyrene, based on COMPASS force-field. Linear polymer glass model is built by self-avoiding walk on a diamond lattice, including the exclusive volume effect of the bulky side group of polystyrene. This fast modeling method of full atom polystyrene enables us to obtain reliable mechanical properties of glass polystyrene.