THE PREPARATION OF POLYMER MELT SAMPLES FOR COMPUTER-SIMULATION STUDIES

被引：79
|
作者：
BROWN, D
CLARKE, JHR
OKUDA, M
YAMAZAKI, T
机构：
[1] UNIV MANCHESTER,INST SCI & TECHNOL,DEPT CHEM,MANCHESTER M60 1QD,LANCS,ENGLAND
[2] FUJITSU LTD,MIHAMA KU,CHIBA 261,JAPAN
来源：
JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 08期
关键词：
D O I：
10.1063/1.467111
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We have previously proposed a method for preparing dense amorphous polymer samples which was designed to circumvent the need for long periods of relaxation to equilibrium [J. I. McKechnie, D. Brown, and J. H. R. Clarke, Macromolecules 25, 1562 (1992)]. In the current article, we examine in more detail the application of the method to the preparation of polymer melts using precise data from massively parallel simulations. We expose deficiencies in the original method and introduce a modification which improves the equilibration. The limitations of the overall procedure are discussed in detail.
引用
收藏
页码：6011 / 6018
页数：8
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