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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.
Source PublicationJournal of Molecular Liquids
2017-04-01
Volume231Pages:185-191
ISSN0167-7322
Abstract

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.  

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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.  

KeywordHydrogen Bond Supercritical Co2 Molecular Dynamics Simulation Physi-sorption
DOI10.1016/j.molliq.2017.02.008
URL查看原文
Indexed BySCI ; EI
Language英语
WOS IDWOS:000399507300025
WOS KeywordCARBON-DIOXIDE ; COMPUTER-SIMULATION ; SILICA SURFACES ; ADSORPTION ; MIXTURES ; MCM-41
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Chemistry, Physical ; Physics, Atomic, Molecular & Chemical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational 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)
DepartmentLMFS海洋土力学(LHO)
Classification二类
Ranking3
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/60172
Collection流固耦合系统力学重点实验室
Corresponding AuthorChen, C (reprint author), Dalian Univ Technol, Minist Educ, Key Lab Ocean Energy Utilizat & Energy Conservat, Dalian 116024, Peoples R China.
Recommended Citation
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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