Molecular dynamics simulation of poly(p-xylylene):: Bulk phase and a single molecule

被引：6
|
作者：
Gotlib, Igor Yu.
Piotrovskaya, Elena M.
de Leeuw, Simon W.
机构：
[1] St Petersburg State Univ, Dept Chem, St Petersburg 198504, Russia
[2] Delft Univ Technol, DelftChemTech, NL-2628 BL Delft, Netherlands
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2007年 / 111卷 / 18期
关键词：
D O I：
10.1021/jp0662348
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：
The bulk phase of poly(p-xylylene) (PPX) at 295-595 K and isolated PPX chains at 195-995 K have been simulated by molecular dynamics using TraPPE-UA model potentials. Thermodynamic properties, molecular mobility, and structural characteristics have been studied. Transitions observed when heating the model systems have been examined. It has been found that the simple model potential allows us to reproduce satisfactorily a number of experimental characteristics of PPX at relatively high temperatures when experiment shows formation of conformationally disordered phases.
引用
收藏
页码：6613 / 6620
页数：8
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