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XJIPC OpenIR  > 新疆维吾尔自治区电子信息材料与器件重点实验室  > 期刊论文
学科主题: Engineering ; Polymer Science
题名: Molecular Dynamics Study on Permeability of Gas Molecules through Amorphous PPX Polymers
作者: Bian L.; Shu Y.; Xu J.; Wang L.
通讯作者: Bian, L
刊名: INTERNATIONAL POLYMER PROCESSING
发表日期: 2013
DOI: 10.3139/217.2610
卷: 28, 期:1, 页:24-33
收录类别: SCI
资助者: national natural science foundation (NASF) 11011120241, 11076002; China Academy of Engineering Physics 2008Rc01; China Academy of Engineering Physics Science and Technology Development Fund 2010A0302012
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.
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内容类型: 期刊论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/2672
Appears in Collections:新疆维吾尔自治区电子信息材料与器件重点实验室_期刊论文

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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

Recommended Citation:
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.
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