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Application of a Classical Force Field for Polyvinylchloride Derived from Ab initio Calculations.

Published online by Cambridge University Press:  16 February 2011

Peter J. Ludovice
Affiliation:
Eloret Institute, Sunnyvale, CA (mailing address: NASA Ames Research Center); Moffett Field, CA
Richard L. Jaffe
Affiliation:
NASA Ames Research Center, Moffett Field, CA
Do Y. Yoon
Affiliation:
IBM Almaden Research Center, San Jose, CA.
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Abstract

Ab initio calculations were used to characterize the inter- and intramolecular energy surfaces for polyvinylchloride (PVC) model compounds and a classical force field was fit to these energy surfaces. This new force field will be used in molecular mechanics and stochastic dynamics simulations to analyze the atomic level morphology of PVC.

Type
Research Article
Copyright
Copyright © Materials Research Society 1991

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References

1. Ludovice, P.J. and Suter, U.W. in Molecular Level Calculations of the Structures and Properties on Non-Crystalline Polymers, edited by Bicerano, J. (in press).Google Scholar
2. GRADSCF is an ab initio gradient program system designed and written by Komornicki, A. at Polyatomics Research and supported on grants through NASA.Google Scholar
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Application of a Classical Force Field for Polyvinylchloride Derived from Ab initio Calculations.
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