Molecular Dynamics Study on Permeability of Gas Molecules through Amorphous PPX Polymers

CORC > 新疆理化技术研究所 > 中国科学院新疆理化技术研究所 > 新疆维吾尔自治区电子信息材料与器件重点实验室

	Molecular Dynamics Study on Permeability of Gas Molecules through Amorphous PPX Polymers
	Bian L.; Shu Y.; Xu J.; Wang L.
刊名	INTERNATIONAL POLYMER PROCESSING
	2013
卷号	28 期号:1 页码:24-33
ISSN号	0930-777X
通讯作者	Bian, L
中文摘要	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.
学科主题	Engineering ; Polymer Science
收录类别	SCI
资助信息	national natural science foundation (NASF) 11011120241, 11076002; China Academy of Engineering Physics 2008Rc01; China Academy of Engineering Physics Science and Technology Development Fund 2010A0302012
公开日期	2013-11-07
内容类型	期刊论文
源URL	[http://ir.xjipc.cas.cn/handle/365002/2672]
专题	新疆理化技术研究所_新疆维吾尔自治区电子信息材料与器件重点实验室
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
推荐引用方式 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..(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.