Ellipsoidal potential parameterization for Bisphenol-A-Polycarbonate

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 determine the potential parameters from ab-into quantum calculations for the BPA-PC monomer. (orig.)Available from TIB Hannover: RR 1606(95-42) / FIZ - Fachinformationszzentrum Karlsruhe / TIB - Technische InformationsbibliothekSIGLEDEGerman