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A Combined Density Functional and Monte Carlo Study of Polycarbonate

Published online by Cambridge University Press:  21 March 2011

R. O. Jones  and
P. Ballone
R. O. Jones
Affiliation:
Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany
P. Ballone
Affiliation:
Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany
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Abstract

Density functional computations have been performed to investigate the structure, potential en- ergy surface and reactivity for organic systems closely related to bisphenol-A-polycarbonate(BPA- PC). The results provide the basis for the construction of two different empirical models, the first extending the atomistic simulations into the mesoscopic range (104–105 atoms and 0.01–0.1 μs), the second providing an idealized description of polymerization in BPA-PC. The combination of models and computational techniques focusing on different length and time scales provides a route to determine mechanical and thermal properties of materials without experimental input.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 677: Symposium AA – Advances in Materials Theory and Modeling–Bridging Over Multiple-Length and Time Scales , 2001 , AA3.1
Copyright
Copyright © Materials Research Society 2001

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References

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