Towards the simulation of poly(vinyl phenol)/poly(vinyl methyl ether) blends by atomistic molecular modelling |
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Authors: | Patricia GestosoJosée Brisson |
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Affiliation: | CERSIM, Département de chimie, Faculté de sciences et de génie, Université Laval, Québec, Qué., Canada G1K 7P4 |
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Abstract: | Molecular simulations of poly(vinyl phenol)/poly(vinyl methyl ether) (PVPh/PVME) blends were performed and their degree of miscibility evaluated as a preliminary step before orientation simulations. A minimum of three periodic boundary condition amorphous models was constructed and analysed in terms of solubility parameter, X-ray pattern, pair correlation function, hydrogen bond fraction and backbone conformation. The values obtained are consistent with miscibility of the systems, although it is suggested that the degree of mixing is not uniform for the different models. |
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Keywords: | Atomistic simulation Polymer blends Hydrogen bonding |
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