Abstract
ABSTRACTTo 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 (NaCl and CaCl2) and silica surface models Q2 (geminal), Q3 (isolated) and amorphous Q3. 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: Q2 > amorphous Q3 > Q3; (3) The mean number of hydrogen bonds between silanol and water molecules follows the order: Q3 > amorphous Q3 > Q2.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call