SciELO - Scientific Electronic Library Online

vol.52 issue1Molecular Speciation Effect on Docking and Drug Design. A Computational Study for Mangiferin, a Carbohydrate-Polyphenol Bioconjugate as a Test CaseMolecular adsorption of NO on a Pd4 cluster: A density functional theory (DFT) study author indexsubject indexsearch form
Home Pagealphabetic serial listing  

Services on Demand




Related links

  • Have no similar articlesSimilars in SciELO


Journal of the Mexican Chemical Society

Print version ISSN 1870-249X


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 )


Creative Commons License All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License