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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
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.
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- Copyright © Materials Research Society 1991
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