Molecular Dynamics Study on Permeability of Gas Molecules through Amorphous PPX Polymers
Bian L.; Shu Y.; Xu J.; Wang L.; Bian, L
2013
Source PublicationINTERNATIONAL POLYMER PROCESSING
ISSN0930-777X
Volume28Issue:1Pages:24-33
Abstract

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.

Subject AreaEngineering ; Polymer Science
DOI10.3139/217.2610
Indexed BySCI
WOS IDWOS:000315615400003
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/2672
Collection新疆维吾尔自治区电子信息材料与器件重点实验室
Corresponding AuthorBian, L
AffiliationChinese 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
Recommended Citation
GB/T 7714
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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