Effect of partial charge parametrization on the fluid phase behavior of hydrogen sulfide

Journal of Chemical Physics

Volumn 123, Issue 12, 2005, Pages

  Kamath, Ganesh ^a   Lubna, Nusrat ^a   Potoff, Jeffrey J ^a  

^a Wayne State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FLUID PHASE BEHAVIOR; PARTIAL CHARGE PARAMETERIZATION; PRESSURE COMPOSITION; SULFUR ATOMS;

COMPUTER SIMULATION; MONTE CARLO METHODS; PARTIAL DISCHARGES; PHASE EQUILIBRIA;

HYDROGEN SULFIDE;

EID: 26044444670     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2049278     Document Type: Article

References (36)

1. W. L. Jorgensen, J. Phys. Chem. 90, 6379 (1986).
2. C. Andreani, V. Merlo, M. A. Ricci, and A. K. Soper, Mol. Phys. 73, 407 (1991).
3. C. Andreani, C. Petrillo, and D. Rocca, Europhys. Lett. 5, 145 (1988).
4. T. R. Forester and I. R. McDonald, Chem. Phys. 129, 225 (1989).
5. J. Delhommelle, P. Millie, and A. H. Fuchs, Mol. Phys. 98, 1895 (2000).
6. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
7. T. Kristof and J. Liszi, J. Phys. Chem. 101, 5480 (1997).
8. C. H. Twu, V. Tassone, and W. D. Sim, Chem. Eng. Prog. 100, 39 (2004).
9. J. Vorholz, B. Rumpf, and G. Maurer, Phys. Chem. Chem. Phys. 4, 4449 (2002).
10. P. Ungerer, A. Wender, G. Bemoulin, E. Bourasseau, and P. Maougin, Mol. Simul. 30, 631 (2004).
11. J. Delhommelle, A. Boutin, and A. H. Fuchs, Mol. Simul. 22, 351 (1999).
12. S. Toxvaerd, J. Chem. Phys. 107, 5197 (1997).
13. S. K. Nath, J. Phys. Chem. B 107, 9498 (2003).
14. J. J. Potoff and J. I. Siepmann, AIChE J. 47, 1676 (2001).
15. S. Weitz and J. J. Potoff, Fluid Phase Equilib. (in press).
16. J. M. Stubbs and J. I. Siepmann, J. Chem. Phys. 121, 1525 (2004).
17. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
18. B. E. F. Fender and G. D. Halsey, Jr., J. Chem. Phys. 63, 1881 (1962).
19. F. T. Smith, Phys. Rev. A 5, 1708 (1972).
20. C. L. Kong, J. Chem. Phys. 59, 2464 (1973).
21. J. J. Potoff, J. R. Errington, and A. Z. Panagiotopoulos, Mol. Phys. 97, 1073 (1999).
22. H. J. C. Berendsen, J. P. M. Postma, W. F. von Gunsteren, and J. Hermans, in Intermolecular Forces, edited by, B. Pullman, (Reidel, Dordrecht, 1981).
23. M. J. Frisch, Gaussian 03, Revision A.1 (Englewood Cliffs, NJ) (Gaussian, Inc., Pittsburgh, PA, 2003).
24. J. Delhommelle, C. Tschirwitz, P. Ungerer, G. Granucci, P. Millie, D. Pattou, and A. H. Fuchs, J. Phys. Chem. B 104, 4745 (2000).
25. C. M. Breneman and K. B. Wilberg, J. Comput. Chem. 11, 361 (1990).
26. S. R. Cox and D. E. Williams, J. Comput. Chem. 2, 304 (1981).
27. B. Chen and J. I. Siepmann, J. Phys. Chem. B 103, 5370 (1999).
28. M. G. Martin and J. I. Siepmann, J. Phys. Chem. 103, 4508 (1999).
29. J. J. Potoff and A. Z. Panagiotopoulos, J. Chem. Phys. 108, 10914 (1998).
30. J. S. Rowlinson and B. Widom, Molecular Theory of Capillarity (Clarendon, Oxford, 1982).
31. J. S. Rowlinson and F. L. Swinton, Liquids and Liquid Mixtures, 3rd ed. (Butterworth, London, 1982).
32. V. Privman, in, Encyclopedia of Applied Physics, edited by, G. L. Trigg, (Wiley-VCH, Berlin, 1998), Vol. 23, p. 41.
33. S. T. Cui, H. D. Cochran, and P. T. Cummings, J. Phys. Chem. B 103, 4485 (1999).
34. E. W. Lemmon, M. O. McLinden, and D. G. Friend, " Thermophysical Properties of Fluid Systems., " in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by, P. J. Linstrom, and, W. G. Mallard, June 2005 (National Institute of Standards and Technology, Gaithersburg MD), http://webbook.nist.gov
35. H. H. Reamer, B. H. Sage, and W. N. Lacy, Ind. Eng. Chem. 45, 1805 (1953).
36. F. Khoury and B. D. Robinson 55, 834 (1971).