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	Microstructure dependent diffusion of water-ethanol in swollen poly(vinyl alcohol): A molecular dynamics simulation study
	Zhang, Qiu Gen ; Liu, Qing Lin ; Liu QL(刘庆林) ; Chen, Yu ; Wu, Jian Yang ; Zhu, Ai Mei ; Zhu AM(朱爱梅)
	2008-10
关键词	Poly(vinyl alcohol) Molecular simulation Diffusion Pervaporation Swelling properties
英文摘要	Molecular dynamics (MD) simulation was used to study the swelling properties of poly(vinyl alcohol) (PVA) in ethanol solutions containing 15, 30 and 45 wt% water. The characteristics of the swollen PVA, intrinsic relation between the microstructure of the swollen PVA and the diffusion of water and ethanol in the PVA matrix were analyzed. It was found that the free volume of the swollen PVA reduced with reductions in the degree of crystallinity was accompanied by an increase in the mobility of PVA chains. Water located mostly in the hydrophilic region of the hydroxyl groups of PVA chains; and hydrogen bonding formed between water and PVA. It was also noted water clusters form in the swollen PVA, whose size increased with increasing degree of swelling, whereas ethanol molecules disperse almost individually in the PVA matrix. The diffusion coefficients of water and ethanol in the swollen PVA are predicted to increase linearly with increasing swelling. (C) 2008 Elsevier Ltd. All rights reserved.
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1016/j.ces.2008.10.028]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Zhang, Qiu Gen,Liu, Qing Lin,Liu QL,et al. Microstructure dependent diffusion of water-ethanol in swollen poly(vinyl alcohol): A molecular dynamics simulation study[J],2008.
APA	Zhang, Qiu Gen.,Liu, Qing Lin.,刘庆林.,Chen, Yu.,Wu, Jian Yang.,...&朱爱梅.(2008).Microstructure dependent diffusion of water-ethanol in swollen poly(vinyl alcohol): A molecular dynamics simulation study..
MLA	Zhang, Qiu Gen,et al."Microstructure dependent diffusion of water-ethanol in swollen poly(vinyl alcohol): A molecular dynamics simulation study".(2008).

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