Interaction between hydroxyl group and water saturated supercritical CO2 revealed by a molecular dynamics simulation study
文献类型：期刊论文
| 作者 | Chen C ; Zhang N; Shen WJ(沈伟军); Li WZ; Song YC; Shen WJ(沈伟军)
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| 刊名 | Journal of Molecular Liquids （影响因子：3.648 [JCR-2016]）
 |
| 出版日期 | 2017-02 |
| 卷号 | 231页码:185-191 |
| 通讯作者邮箱 | congchen@dlut.edu.cn |
| ISSN号 | 0167-7322 |
| 通讯作者 | Cheng C. |
| 中文摘要 | Molecular dynamics simulations were performed to investigate hydroxyl groups-CO2 interactions. Three silica surfaces with different hydroxyl group structures were selected and the effect of pressure was studied in the range of 4.8–32.6 MPa. Radial distribution functions especially for Os-Oc pair show evidence for hydrogen bonds between hydroxyl groups and CO2 molecules. The hydrogen bonds structure was analyzed using the mean number of hydrogen bonds. Pressure and hydroxyl group structureswere found to affect H-bonding structure. These findings provide new insight for CO2-hydroxyl group interactions to better understand the effects of CO2 in carbon capture and sequestration process. |
| 类目[WOS] | Energy & Fuels ; Engineering ; Chemical ; Energy & Fuels ; Engineering |
| 分类号 | 一类 |
| 研究领域[WOS] | Energy & Fuels ; Engineering |
| 关键词[WOS] | Hydrogen bond ; Supercritical CO2 ; Molecular dynamics simulation ; Physi-sorption |
| 收录类别 | SCI |
| 原文出处 | http://www.sciencedirect.com/science/article/pii/S0167732217300661 |
| 语种 | 英语 |
| WOS记录号 | CCC:000399507300025 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/60172]  |
| 专题 | 力学研究所_流固耦合系统力学重点实验室(2012-) |
| 作者单位 | 1.Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education, Dalian University of Technology 2.School of Petroleum and Chemical Engineering, Dalian University of Technology, Panjin 124221, PR China 3.Key Laboratory for Mechanics in Fluid Solid Coupling Systems, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, PR China |
| 推荐引用方式 GB/T 7714 | Chen C,Zhang N,Shen WJ,et al. Interaction between hydroxyl group and water saturated supercritical CO2 revealed by a molecular dynamics simulation study[J]. Journal of Molecular Liquids （影响因子：3.648 [JCR-2016]）,2017,231:185-191. |
| APA | Chen C,Zhang N,Shen WJ,Li WZ,Song YC,&沈伟军.(2017).Interaction between hydroxyl group and water saturated supercritical CO2 revealed by a molecular dynamics simulation study.Journal of Molecular Liquids （影响因子：3.648 [JCR-2016]）,231,185-191. |
| MLA | Chen C,et al."Interaction between hydroxyl group and water saturated supercritical CO2 revealed by a molecular dynamics simulation study".Journal of Molecular Liquids （影响因子：3.648 [JCR-2016]） 231(2017):185-191. |
入库方式： OAI收割
来源：力学研究所
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