Abstract

LOPEZ-RENDON, Roberto  and  ALEJANDRE, José. Molecular Dynamics Simulations of the Solubility of H₂S and CO₂ in Water. J. Mex. Chem. Soc [online]. 2008, vol.52, n.1, pp.88-92. ISSN 1870-249X.

We have performed molecular dynamics simulations at constant temperature and pressure to calculate the solubility of carbon dioxide (CO₂) and hydrogen sulfide (H₂S) in water. The solubility of gases in water is important in several technological problems, in particular in the petroleum industry. The calculated liquid densities as function of temperature are in good agreement with experimental data. The results at the liquid-vapor equilibrium show that at low temperatures there is an important amount of gases at the interface. The adsorption of gases in the liquid phase decreases as temperatures increases.

Keywords : Molecular dynamics simulations; acid gases; solubility.

        · abstract in Spanish     · text in English     · English ( pdf )