Interaction between Hydroxyl Group and Water Saturated Supercritical CO2 Revealed by a Molecular Dynamics Simulation Study | |
Chen C; Zhang N; Shen WJ(沈伟军); Li WZ; Song YC; Chen, C (reprint author), Dalian Univ Technol, Minist Educ, Key Lab Ocean Energy Utilizat & Energy Conservat, Dalian 116024, Peoples R China. | |
发表期刊 | Journal of Molecular Liquids |
2017-04-01 | |
卷号 | 231页码:185-191 |
ISSN | 0167-7322 |
摘要 | Molecular dynamics simulations were performed to investigate hydroxyl groups-CO 2 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 O s -Oc pair s how evidence for hydrogen bonds between hydroxyl groups and CO 2 molecules. The hydrogen bonds structure was analyzed using the mean number of h ydrogen bonds. Pressure and hydroxyl group structureswere found to affect H-bonding structure. These findings provide new insight for CO 2 -hydroxyl group interactions to better understand the effects of CO2 in carbon capture and sequestration process. ; Molecular dynamics simulations were performed to investigate hydroxyl groups-CO 2 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 O s -Oc pair s how evidence for hydrogen bonds between hydroxyl groups and CO 2 molecules. The hydrogen bonds structure was analyzed using the mean number of h ydrogen bonds. Pressure and hydroxyl group structureswere found to affect H-bonding structure. These findings provide new insight for CO 2 -hydroxyl group interactions to better understand the effects of CO2 in carbon capture and sequestration process. |
关键词 | Hydrogen Bond Supercritical Co2 Molecular Dynamics Simulation Physi-sorption |
DOI | 10.1016/j.molliq.2017.02.008 |
URL | 查看原文 |
收录类别 | SCI ; EI |
语种 | 英语 |
WOS记录号 | WOS:000399507300025 |
关键词[WOS] | CARBON-DIOXIDE ; COMPUTER-SIMULATION ; SILICA SURFACES ; ADSORPTION ; MIXTURES ; MCM-41 |
WOS研究方向 | Chemistry ; Physics |
WOS类目 | Chemistry, Physical ; Chemistry, Physical ; Physics, Atomic, Molecular & Chemical ; Physics, Atomic, Molecular & Chemical |
项目资助者 | National Natural Science Foundation of China(51206016 ; National Natural Science Foundation of China(51206016 ; Natural Science Foundation of Liaoning Province(201602147) ; Natural Science Foundation of Liaoning Province(201602147) ; Fundamental Research Funds for the Central Universities(DUT14LAB13) ; Fundamental Research Funds for the Central Universities(DUT14LAB13) ; 51676027) ; 51676027) |
课题组名称 | LMFS海洋土力学(LHO) |
论文分区 | 二类 |
力学所作者排名 | 3 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://dspace.imech.ac.cn/handle/311007/60172 |
专题 | 流固耦合系统力学重点实验室 |
通讯作者 | Chen, C (reprint author), Dalian Univ Technol, Minist Educ, Key Lab Ocean Energy Utilizat & Energy Conservat, Dalian 116024, Peoples R 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,2017,231:185-191. |
APA | Chen C,Zhang N,Shen WJ,Li WZ,Song YC,&Chen, C .(2017).Interaction between Hydroxyl Group and Water Saturated Supercritical CO2 Revealed by a Molecular Dynamics Simulation Study.Journal of Molecular Liquids,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 231(2017):185-191. |
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