Ion hydration and hydrogen bond structure in NaCl solutions at temperatures and pressures for carbon dioxide sequestration: the effects of solvated CO_2 molecules

摘要

In the present study, we focus on the phase properties of CO_2–brine systems in geologic media. Molecular dynamics simulation methods were used to investigate the ion hydration and hydrogen bond structure in CO_2–brine and brine solutions at temperatures and pressures for CO_2 sequestration. By comparing the results of CO_2–brine solutions with those of brine solutions, the effects of solvated CO_2 were analysed and discussed.