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Indexed by:期刊论文

Date of Publication:2017-04-01

Journal:JOURNAL OF MOLECULAR LIQUIDS

Included Journals:SCIE、EI

Volume:231

Page Number:185-191

ISSN No.:0167-7322

Key Words:Hydrogen bond; Supercritical CO2; Molecular dynamics simulation; Physi-sorption

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 O-s-O-c 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 structures were 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. (C) 2017 Elsevier B.V. All rights reserved.