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论文类型：期刊论文

发表时间：2016-10-17

发表刊物：MOLECULAR PHYSICS

收录刊物：SCIE、EI、Scopus

卷号：114

期号：20

页面范围：2924-2935

ISSN号：0026-8976

关键字：Molecular dynamics simulation; hydrogen bonds; CO2 sequestration

摘要：To investigate the effects of sequestration condition on hydrogen bonds between mineral and water, molecular dynamics simulations have been performed. The simulations were conducted at conditions related with geologic sequestration sites: pressure (3.1-32.6 MPa), temperature (318 and 383 K), salinity (0-3 M), salt (NaCI and CaCl2) and silica surface models Q(2) (geminal), Q(3) (isolated) and amorphous Q(3). The hydrogen bonds were classified into four types: silica-silica, silica-dissolved CO2, silica-water as donors and silica-water as acceptors. The mean numbers of hydrogen bonds for each type were analysed. The results show that: (1) silica surface silanol groups do not form H-bonds with dissolved CO2 molecules in water (brine); (2) The mean number of hydrogen bonds between silanol groups follows the order: Q(2) > amorphous Q(3) > Q(3); (3) The mean number of hydrogen bonds between silanol and water molecules follows the order: Q(3) > amorphous Q(3) > Q(2).