On the adsorption and hydrodynamics behavior of H2S and CO2 molecules in organic liquids inside nanoslit pores in vicinity of calcite {101¯4} surface

Confinement-induced structural anisotropy was studied in a variety of hydrocarbon fluid/H2S/H2O/CO2 mixtures in vicinity of calcite {101¯4} surfaces, using the molecular dynamics (MD) technique under canonical ensemble. The effect of ions presence was, in addition, analyzed by incorporating salt ions into the simulation box. Results suggest ordered arrangements for pure H2O/H2S molecules, inside the adsorption layer over calcite surface. Confinement was found to intricately affect the distribution of water molecules near calcite surface (in the mixture state), such that the bulk of water molecules were situated in the middle-region of the simulation box (far from the calcite surface). The presence of salt ions decreased the thickness of the water adsorption layer (in the mixture state), and had a decreasing effect on the self-diffusivity of water molecules.