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Monte Carlo Simulation of the Molecular Properties of Poly(vinyl chloride) and Poly(vinyl alcohol) Melts  

Moon, Sung-Doo (Department of Chemistry, Pukyong University)
Kang, Young-Soo (Department of Chemistry, Pukyong University)
Lee, Dong-J. (Department of Chemistry, Pukyong University)
Publication Information
Macromolecular Research / v.15, no.6, 2007 , pp. 491-497 More about this Journal
Abstract
NPT Monte Carlo simulations were performed to calculate the molecular properties of syndiotactic poly(vinyl chloride) (PVC) and syndiotactic poly(vinyl alcohol) (PVA) melts using the configurational bias Monte Carlo move, concerted rotation, reptation, and volume fluctuation. The density, mean square backbone end-to-end distance, mean square radius of gyration, fractional free-volume distribution, distribution of torsional angles, small molecule solubility constant, and radial distribution function of PVC at 0.1 MPa and above the glass transition temperature were calculated/measured, and those of PVA were calculated. The calculated results were compared with the corresponding experimental data and discussed. The calculated densities of PVC and PVA were smaller than the experimental values, probably due to the very low molecular weight of the model polymer used in the simulation. The fractional free-volume distribution and radial distribution function for PVC and PVA were nearly independent of temperature.
Keywords
poly(vinyl chloride); poly(vinyl alcohol); Monte Carlo simulation; concerted rotation;
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