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论文类型：期刊论文
发表时间：2015-12-15
发表刊物：ENVIRONMENTAL SCIENCE & TECHNOLOGY
收录刊物：SCIE、EI、PubMed、PKU、ISTIC、Scopus
卷号：49
期号：24
页面范围：14680-14687
ISSN号：0013-936X
摘要：Functional groups on silica surfaces under CO2 sequestration conditions are complex due to reactions among supercritical CO2, brine and silica. Molecular dynamics simulations have been performed to investigate the effects of hydroxyl functional groups on wettability. It has been found that wettability shows a strong dependence on functional groups on silica surfaces: silanol number density, space distribution, and deprotonation/protonation degree. For neutral silica surfaces with crystalline structure (Q(3), Q(3)/Q(4), Q(4)), as silanol number density decreases, contact angle increases from 33.5 degrees to 146.7 degrees at 10.5 MPa and 318 K. When Q(3) surface changes to an amorphous structure, water contact angle increases 20 degrees. Water contact angle decreases about 12 degrees when 9% of silanol groups on Q(3), surface are deprotonated. When the deprotonation degree increases to 50%, water contact angle decreases to 0. The dependence of wettability on silica surface functional groups was used to analyze contact angle measurement ambiguity in literature. The composition of silica surfaces is complicated under CO2 sequestration conditions, the results found in this study may help to better understand wettability of CO2/brine/silica system.