Coarse graining using pretabulated potentials: Liquid benzene

Abstract

The large length and time scales involved in polymer simulation render the atomistic representation of polymer systems a computationally expensive and unnecessarily detailed procedure. We present a novel coarse-graining method for the description of nonbonded interactions between moieties composing the monomeric units of polymers, phenyl rings in particular. The method is based on the determination of the interactions between pairs of moieties from precalculated and tabulated values of the energy between the moieties in their atomistic representation. Validation of the method is performed by carrying out coarse-grained and fully atomistic simulations of a benzene liquid, where structural and thermodynamic properties at various state points are compared. The effects of the coarse grained model assumptions and of the energy table dimension and discretization are investigated. Results are also presented for the reverse mapping from the coarse grained to the fully atomistic representation.