Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view

doi:10.1016/j.molliq.2020.112976

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	Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view
	Soleymanibrojeni, Mohammad 1,2; Shi, Hongwei 1; Liu, Fuchun 1; Han, En-Hou 1
刊名	JOURNAL OF MOLECULAR LIQUIDS
	2020-06-01
卷号	307 页码:10
关键词	Water at interface Subdiffusion behavior Power spectra RDF SDF Hydrogen bond energy
ISSN号	0167-7322
DOI	10.1016/j.molliq.2020.112976
通讯作者	Shi, Hongwei(hwshi@imr.ac.cn) ; Han, En-Hou(ehhan@imr.ac.cn)
英文摘要	In this work, we used atomistic level simulations to study water molecules confined between an epoxy layer and alumina substrate. Water is responsible for many complex reactions at the interface of substrate, which makes understanding characteristic properties of water at this particular confinement essential. Three different confinement sizes were selected. The substrate is hydroxylated gamma alumina and the organic coating layer is constructed with epoxy molecules. Different properties such as density, mobility and displacement, intermolecular structures, power spectra, and hydrogen bond energy of water molecules were obtained. The results are studied in connection with the size of confinement. It is shown that the properties of water in this type of confinement are different from the bulk water and as the size of confinement decreases, some of the unique behaviors of water molecules are revealed. (C) 2020 Elsevier B.V. All rights reserved.
资助项目	National Natural Science Foundation of China[51571202]
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000536900800061
资助机构	National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/139178]
专题	金属研究所_中国科学院金属研究所
通讯作者	Shi, Hongwei; Han, En-Hou
作者单位	1.Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Soleymanibrojeni, Mohammad,Shi, Hongwei,Liu, Fuchun,et al. Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view[J]. JOURNAL OF MOLECULAR LIQUIDS,2020,307:10.
APA	Soleymanibrojeni, Mohammad,Shi, Hongwei,Liu, Fuchun,&Han, En-Hou.(2020).Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view.JOURNAL OF MOLECULAR LIQUIDS,307,10.
MLA	Soleymanibrojeni, Mohammad,et al."Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view".JOURNAL OF MOLECULAR LIQUIDS 307(2020):10.