Exploring the ability of a multiscale coarse-grained potential to describe the stress-strain response of glassy polystyrene

A new particle-based bottom-up method to develop coarse-grained models of polymers is presented and applied to polystyrene. The multiscale coarse-graining (MS-CG) technique of Izvekov et al. [J. Chem. Phys. 120, 10896 (2004)] is applied to a polymer system to calculate nonbonded interactions. The inverse Boltzmann inversion method was used to parametrize the bonded and bond-angle bending interactions. Molecular dynamics simulations were...