Molecular Dynamics Simulations of the Solubility of H2S and CO2 in Water
DOI:
https://doi.org/10.29356/jmcs.v52i1.1051Keywords:
molecular dynamics simulations, acid gases, solubilityAbstract
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.
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References
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2. Jou, F. Y.; Mather, A. E.; Otto F. D. Can. J. Chem. Eng. 1995, 73, 140-147.
3. Kristof, T.; Liszi, J. J. Phys. Chem. B 1997, 101, 5480-5483.
4. Geiger, L. C.; Ladanyi, B. M.; and Chapin M. E. J. Chem. Phys. 1990, 93, 4533-4542.
5. Murthy, C. S.; Singer, K. Mol. Phys. 1981, 44, 135-143.
6. da Rocha S. R. P.; Johnston, K. P.; Westacott, R. E.; Rossky P. J. J. Phys. Chem. B 2001, 105, 12092-12104.
7. da Rocha S. R. P.; Johnston, K. P.; Rossky, P. J. J. Phys. Chem. B 2002, 106, 13250-13261.
8. Urukova, I.; Vorholz, J.; Maurer, G. J. Phys. Chem. B 2006, 110, 14943-14949.
9. Berendsen, H. J. C.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269-6271.
10. Harris, J.; Youg, K. H. J. Phys. Chem. 1995, 99, 12021-12024.
11. Murthy, C. S.; O’Shea, S. F.; McDonald, I. R. Mol. Phys. 1983, 50, 531-541.
12. Nath, S. K. J. Phys. Chem. B 2003, 107, 9498-9504.
13. Tuckerman, M. E.; Alejandre, J.; López-Rendón, R.; Jochim, A. L.; Martyna, G. J. J. Phys. A: Math. Gen. 2006, 39, 5629-5651.
14. Martyna, G. J.; Tuckerman, M. E.; Klein, M. L. J. Chem. Phys. 1992, 97, 2635-2643.
15. Martyna, G. J.; Tobias, D. J.; Klein, M. L. J. Chem. Phys 1994, 101, 4179-4189.
16. Karasawa, N.; Goddard, III W. A. J. Phys. Chem. 1989, 93, 7320-7327.
17. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.;Pedersen, L. G. J. Chem. Phys 1995, 103, 8577-8593.
18. López-Lemus, J; Alejandre, J. Mol. Phys. 2002, 100, 2983-2992.
19. Lemmon, E. W.; McLinden, M. O.; Friend, D. G. Thermophysical Properties of Fluid Systems, NIST Chemistry WebBook, NIST Standard Reference Database , Eds. P.J. Linstrom and W.G. Mallard, http://webbook.nist.gov, 2005
20. Silkenbaumer, D.; Rumpf, B.; Lichtenthaler, R. N. Ind. Eng. Chem. Res. 1998, 37, 3133-3141.
21. Kuranov, G.; Rumpf, B.; Smirnova, N. A.; Maurer, G. Ind. Eng. Chem. Res. 1996, 35, 1959-1966.
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2019-07-29
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