李维仲

个人信息Personal Information

教授

博士生导师

硕士生导师

性别:男

毕业院校:Nottingham trent University

学位:博士

所在单位:能源与动力学院

学科:制冷及低温工程. 工程热物理. 热能工程

办公地点:能动学院新大楼822室

联系方式:wzhongli@dlut.edu.cn

电子邮箱:wzhongli@dlut.edu.cn

扫描关注

论文成果

当前位置: 李维仲 >> 科学研究 >> 论文成果

Hydrogen bonds at silica-CO2 saturated water interface under geologic sequestration conditions

点击次数:

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).