Molecular Dynamics Study on Permeability of Gas Molecules through Amorphous PPX Polymers
Bian L.; Shu Y.; Xu J.; Wang L.; Bian, L
2013
发表期刊INTERNATIONAL POLYMER PROCESSING
ISSN0930-777X
卷号28期号:1页码:24-33
摘要

Amorphous poly-para-xylylene (PPX) polymers were constructed using molecular mechanics (MM) and NVT+NPT-annealing methods. They provide the cut-off free volumes to absorb and transfer gas molecules. The corresponding sorption and diffusion properties were determined via Grand Canonical Monte Carlo (GCMC), NVT-Molecular Dynamics (MD) and cluster analysis methods. The results showed that temperature and pressure influence the sorption properties of gases obviously, but not to the diffusion coefficients of gases. Analyzing on the mean square displacement (MSD) data, this work finds that gases walk randomly through amorphous PPX polymers. The relative cluster permeability approaches to the experimental data.

学科领域Engineering ; Polymer Science
DOI10.3139/217.2610
收录类别SCI
WOS记录号WOS:000315615400003
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/2672
专题新疆维吾尔自治区电子信息材料与器件重点实验室
通讯作者Bian, L
作者单位Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China;China Acad Engn Phys, Inst Chem Mat, Mianyang, Peoples R China
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Bian L.,Shu Y.,Xu J.,et al. Molecular Dynamics Study on Permeability of Gas Molecules through Amorphous PPX Polymers[J]. INTERNATIONAL POLYMER PROCESSING,2013,28(1):24-33.
APA Bian L.,Shu Y.,Xu J.,Wang L.,&Bian, L.(2013).Molecular Dynamics Study on Permeability of Gas Molecules through Amorphous PPX Polymers.INTERNATIONAL POLYMER PROCESSING,28(1),24-33.
MLA Bian L.,et al."Molecular Dynamics Study on Permeability of Gas Molecules through Amorphous PPX Polymers".INTERNATIONAL POLYMER PROCESSING 28.1(2013):24-33.
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