Modeling elastic properties of polystyrene through coarse-grained molecular dynamics simulations

Abstract

This paper presents an extended coarse-grained investigation of the elastic properties of polystyrene. In particular, we employ the well-known MARTINI force field and its modifications to perform extended molecular dynamics simulations at the $\mu$s timescale, which take slow relaxation processes of polystyrene into account, such that the simulations permit analyzing the bulk modulus, the shear modulus, and the Poisson ratio. We show that through the iterative modification of MARTINI force field parameters it turns out to be possible to affect the shear modulus and the bulk modulus of the system, making them closer to those values reported in the experiment.