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Ellipsoidal potential parameterization for bisphenol‐A polycarbonate
Author(s) -
Zimmer Klaus M.,
Linke Andreas,
Heermann Dieter W.,
Batoulis Jannis,
Bürger Thorsten
Publication year - 1996
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1996.040050604
Subject(s) - monomer , polycarbonate , bisphenol a , ellipsoid , molecular dynamics , intermolecular force , thermodynamics , ab initio , chemistry , materials science , computational chemistry , statistical physics , polymer , physics , molecule , composite material , organic chemistry , epoxy , astronomy
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.