Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view
文献类型：期刊论文
| 作者 | Soleymanibrojeni, Mohammad1,2; Shi, Hongwei1; Liu, Fuchun1; Han, En-Hou1 |
| 刊名 | JOURNAL OF MOLECULAR LIQUIDS
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000536900800061 |
| 出版者 | ELSEVIER |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/139180]  |
| 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. |
入库方式： OAI收割
来源：金属研究所
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