Molecular dynamics simulations of the solubility of H2S in aqueous solutions

The solubility of hydrogen sulfide in aqueous solutions is studied by molecular dynamics simulations at 363.15 K and 413.15 K at pressures 3 MPa and 6 MPa. The notable exception of Hofmeister effect is explained. Results show that the higher pressure leads to the higher solubility, the higher temperature leads to the lower solubility and the decrease of the solubility of hydrogen sulfide caused by the presence of salt is also observed. The simulation results are compared with the geochem-model data and the minimal error is 5.5%, the maximum error is 17.7%, the mean error is 13.1%. It is found that the notable exception of Hofmeister effect is related to the cation size. © 2015, Science Press. All right reserved.