IMECH-IR  > 流固耦合系统力学重点实验室
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-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.

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 ; SYSTEMS ; FLUID ; EWALD ; MODEL
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Natural Science Foundation of China(51206016 ; Natural Science Foundation of Liaoning Province(201602147) ; Fundamental Research Funds for the Central Universities(DUT14LAB13) ; 51676027)
DepartmentLMFS海洋土力学(LHO)
Classification二类
Ranking3
Citation statistics
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,沈伟军,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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