Structural and dynamical properties of H2O molecules confined within albite-quartz system under cyclic thermal loading: insights from molecular dynamic simulation
文献类型：期刊论文
| 作者 | Wang, Junxia2; Ren, Weizhong2; Yan, Shilin1 |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE
 |
| 出版日期 | 2021-12-05 |
| 卷号 | 1245页码:9 |
| 关键词 | Molecular dynamic simulation Cyclic thermal loading Albite-quartz system Rock weathering |
| ISSN号 | 0022-2860 |
| DOI | 10.1016/j.molstruc.2021.131140 |
| 英文摘要 | The motivation behind this work was to make a first attempt at gaining molecular-level insights into the structural and dynamical properties of H2O molecules confined within albite-quartz system under cyclic thermal loading, where CLAYFF force field was introduced into Forcite module. Derived from the distance variations of the tetrahedral atoms surrounding the Na position and RDF, the movement tendency of Na atom to be near Al atom and a stronger interaction between albite and H2O molecules can be observed. Accepting H-bonds from the H2O molecules near-surface are important for the development of continuous H-bond networks across the interfacial region. The discrepancy of the orientation order of H2O molecules and the H-bond configurations resulted from long-term thermal cycling are largely responsible for the structure and dynamics of near-surface H2O molecules. (C) 2021 Elsevier B.V. All rights reserved. |
| 资助项目 | open foundation of Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics (Wuhan University of Technology)[TAM202001] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000703396800003 |
| 出版者 | ELSEVIER |
| 源URL | [http://119.78.100.198/handle/2S6PX9GI/28522]  |
| 专题 | 中科院武汉岩土力学所 |
| 通讯作者 | Wang, Junxia |
| 作者单位 | 1.Wuhan Univ Technol, Hubei Key Lab Theory & Applicat Adv Mat Mech, Wuhan 430070, Peoples R China 2.Chinese Acad Sci, Inst Rock & Soil Mech, State Key Lab Geomech & Geotech Engn, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Junxia,Ren, Weizhong,Yan, Shilin. Structural and dynamical properties of H2O molecules confined within albite-quartz system under cyclic thermal loading: insights from molecular dynamic simulation[J]. JOURNAL OF MOLECULAR STRUCTURE,2021,1245:9. |
| APA | Wang, Junxia,Ren, Weizhong,&Yan, Shilin.(2021).Structural and dynamical properties of H2O molecules confined within albite-quartz system under cyclic thermal loading: insights from molecular dynamic simulation.JOURNAL OF MOLECULAR STRUCTURE,1245,9. |
| MLA | Wang, Junxia,et al."Structural and dynamical properties of H2O molecules confined within albite-quartz system under cyclic thermal loading: insights from molecular dynamic simulation".JOURNAL OF MOLECULAR STRUCTURE 1245(2021):9. |
入库方式： OAI收割
来源：武汉岩土力学研究所
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