Coarse-grained simulations of amorphous and melted polyethylene

Coarse-grained models of amorphous and melted polyethylene have been developed using independent atomistic microstructures. Distance, angle and dihedral distribution functions were used to define the position of the mesoscopic particles, while intermolecular interactions were evaluated through a soft potential. Results show that the coarse-grained models strongly depend on the state of the polyethylene, both the distribution functions and the interaction potentials being completely different for the amorphous and melted states. The reliability of the models developed in this study have been examined by computing selected properties, results being compared with those obtained using atomistic simulations.