Can coarse-grained force field parameters be transferable?

POSTER

Abstract

We present results from molecular dynamics simulations of self-assembled copolymers in explicit coarse-grained water. Our goal is to provide intermolecular potentials for coarse-grained beads that are mixture independent. With such transferable potentials, forming new combinations of copolymers and adding new polymers is relatively straightforward. In this approach, each coarse-grained bead (polymer as well as water) is assigned mixture independent Lennard-Jones parameters. We use generic combining rules, with a pair-independent scaling parameter for interactions between hydrophilic and hydrophobic beads. We succeed in describing six coarse-grained beads system using only six intermolecular parameters, to describe 15 individual interactions. We conclude that a transferable set of intermolecular parameters is possible.

Authors

  • Malgorzata Kowalik

    Department of Chemical Engineering, 121 Fenske Laboratory, University Park, Pennsylvania 16802, USA

  • Janna Maranas

    Department of Chemical Engineering, 107 Fenske Laboratory, University Park, Pennsylvania 16802, USA, Pennsylvania state university