Ellipsoidal potential parameterization for bisphenol‐A polycarbonate

Abstract

Abstract We present a coarse‐grained parameterization for the intra‐ and intermolecular potential for bisphenol‐A polycarbonate (BPA‐PC). The parameterization is based on the ellipsoidal‐shaped monomer unit model applied to BPA‐PC. Because of the symmetries of the model a Lennard‐Jones type or even a mere repulsive potential with the usual parameters suffices to model the non‐bonded interactions. We determined the potential parameters from ab‐initio quantum calculations for the BPA‐PC monomer. Results of molecular dynamics simulations using our model compare favourably with experimental data.