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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 ,
Richard L. Jaffe  and
Do Y. Yoon
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
Information
MRS Online Proceedings Library (OPL) , Volume 215: Symposium R2 – Structure, Relaxation and Physical Aging of Glassy Polymers , 1990 , 219
Copyright
Copyright © Materials Research Society 1991

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References

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