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论文类型：期刊论文
发表时间：2017-04-01
发表刊物：JOURNAL OF MOLECULAR LIQUIDS
收录刊物：SCIE、EI
卷号：231
页面范围：185-191
ISSN号：0167-7322
关键字：Hydrogen bond; Supercritical CO2; Molecular dynamics simulation; Physi-sorption
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 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.