ISSN:
1022-1344
Keywords:
Chemistry
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
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.
Additional Material:
10 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mats.1996.040050604
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