A Monte Carlo simulation of coarse-grained poly (silylenemethylene) and poly(dimethylsilylenemethylene) melts

被引：9

作者：

Chen, DH

Mattice, WL ^{[1
]}

机构：

[1] Univ Akron, Inst Polymer Sci, Akron, OH 44325 USA

[2] Malone Coll, Dept Nat Sci, Canton, OH 44709 USA

来源：

POLYMER | 2004年 / 45卷 / 11期

关键词：

pair correlation functions poly(dimethylsilylenemethylene); poly(silylenemethylene);

D O I：

10.1016/j.polymer.2004.01.077

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Dense melts of coarse-grained representations of poly(silylenemethylene) (PSM) and poly(dimethylsilylenemethylene) (PDMSM) have been simulated at 373 K. The PSM melt has very little structure, and the individual chains have conformations in good agreement with the prediction from the rotational isomeric state (RIS) model for the single chain. For PDMSM, however, the melt is much more strongly structured. and the individual chains have mean square dimensions 40% higher than the ones predicted by the RIS model for the single chain. Intermolecular packing interactions in the structured PDMSM melt are accompanied by expansion of individual chains. (C) 2004 Elsevier Ltd. All rights reserved.

引用

页码：3877 / 3883

页数：7

共 37 条

[21] Liquid structure, thermodynamics, and mixing behavior of saturated hydrocarbon polymers. 2. Pair distribution functions and the regularity of mixing [J].