Towards the simulation of poly(vinyl phenol)/poly (vinyl methyl ether) blends by atomistic molecular modelling

被引：40

作者：

Gestoso, P ^{[1
]}

Brisson, J ^{[1
]}

机构：

[1] Univ Laval, Fac Sci & Genie, Dept Chim, CERSIM, Quebec City, PQ G1K 7P4, Canada

来源：

POLYMER | 2003年 / 44卷 / 08期

基金：

加拿大自然科学与工程研究理事会;

关键词：

atomistic simulation; polymer blends; hydrogen bonding;

D O I：

10.1016/S0032-3861(03)00098-3

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

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. (C) 2003 Elsevier Science Ltd. All rights reserved.

引用

页码：2321 / 2329

页数：9

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