Glass Transition Temperature of Polypropylene Chains over Graphene Surface: A Simulation Study

In this paper, the glass transition temperature (Tg) of polypropylene (PP) chains in the vicinity of pristine and functionalized graphene was predicted using molecular dynamics (MD) simulation. For this purpose, amine (NH2), carboxyl (COOH), hydroxyl (OH), and methyl (CH3) functional groups with the same surface density were covalently bonded and distributed randomly throughout the graphene surface. Thereafter, the PP chains allowed to interact with the graphene surface. The simulation results showed that the functionalization of the graphene surface considerably enhanced the Tg of the polymer due to lowering chain mobility

Keywords:

Glass transition , Polypropylene/graphene , Molecular dynamics simulation , Interface