Predicting multicomponent phase equilibria and free energies of transfer for alkanes by molecular simulation

Journal of the American Chemical Society

Volumn 119, Issue 38, 1997, Pages 8921-8924

  Martin, Marcus G ^a   Siepmann, J Ilja ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALKANE; ETHANE; HELIUM; HEPTANE; HEXANE; HYDROCARBON; OCTANE; PENTANE;

ARTICLE; CALCULATION; ENERGY TRANSFER; EQUILIBRIUM CONSTANT; PHASE TRANSITION; PREDICTION; SOLVATION;

EID: 0030813476     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja964218q     Document Type: Article

References (42)

1. Venable, R. M.; Zhang, Y.; Hardy, B. J.; Pastor, R. W. Science 1993, 262, 223-226.
2. Abraham, M. H.; Weathersby, P. K. J. Pharm. Sci. 1994, 83, 1450-1456.
3. Ben Naim, A. Statistical Thermodynamics for Chemists and Biochemists; Plenum Press: New York, 1992.
4. Frenkel, D. In Computer Simulation in Materials Science; Meyer, M., Pontikis, V., Eds.; NATO ASI Ser. E205; Kluwer: Dordrecht, 1991; pp 85-117.
5. Kollman, P. A. Chem. Rev. 1993, 93, 2395-2417.
6. King, P. M. In Computer Simulations of Biomolecular Systems: Theoretical and Experimental Applications; van Gunsteren, W. F., Weiner, P. K., Wilkinson, A. J., Eds.; ESCOM Science: Leiden, 1993; Vol. 2, also references therein.
7. Van Gunsteren, W. F.; Berendsen, H. J. C. Groningen Molecular Simulation (GROMOS), Groningen, 1987.
8. Pearlman, D. A.; et al. AMBER 4.0, University of California, San Francisco, 1991.
9. (a) Panagiotopoulos, A. Z. Mol. Phys. 1987, 61, 813-826.
10. (b) Panagiotopoulos, A. Z.; Quirke, N.; Stapleton, M.; Tildesley, D. J. Mol. Phys. 1988, 63, 527-545.
11. (a) Siepmann, J. I. Mol. Phys. 1990, 70, 1145-1158.
12. (b) Siepmann, J. I.; Frenkel, D. Mol. Phys. 1992, 75, 59-70.
13. Frenkel, D.; Mooij, G. C. A. M.; Smit, B. J. Phys.: Condens. Matter 1992, 4, 3053-3076.
14. (a) Mooij, G. C. A. M.; Frenkel, D.; Smit, B. J. Phys.: Condens. Matter 1992, 4, L255-259.
15. (b) Laso, M.; de Pablo, J. J.; Suter, U. W. J. Chem. Phys. 1992, 97, 2817-2820.
16. Smit, B.; Karaborni, S.; Siepmann, J. I. J. Chem. Phys. 1995, 102, 2126-2140.
17. Siepmann, J. I. In Computer Simulations of Biomolecular Systems: Theoretical and Experimental Applications, van Gunsteren, W. F., Weiner, P. K., Wilkinson, A. J.; Eds.; ESCOM Science: Leiden, 1993; Vol. 2.
18. (a) Siepmann, J. I.; Karaborni, S.; Smit, B. Nature 1993, 365, 330-332.
19. (b) Siepmann, J. I.; Martin, M. G.; Mundy, C. J.; Klein, M. L. Mol. Phys. 1997, 90, 687-693.
20. van Leeuwen, M. E. Mol. Phys. 1996, 87, 87-101.
21. Siepmann, J. I.; Karaborni, S.; Klein, M. L. J. Phys. Chem. 1995, 98, 6675-6678.
22. de Pablo, J. J.; Prausnitz, J. M. Fluid Phase Equilib. 1989, 53, 177-189.
23. Siepmann, J. I.; McDonald, I. R. Mol. Phys. 1992, 75, 225-229.
24. Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. J. Am. Chem. Soc. 1984, 106, 6638-6646.
25. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. Submitted for publication.
26. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford. 1987.
27. van der Ploeg, P.; Berendsen, H. J. C. J. Chem. Phys. 1982, 76, 3271-3276.
28. Dejoz., A.; Gonzalez-Alfaro, V.; Pablo, J. M.; Vazquez, M. I. J. Chem. Eng. Data 1996, 41, 93-96.
29. Lide, D. A. CRC Handbook of Chemistry and Physics; CRC Press: Boca Raton, 1991.
30. CH2. A similar behavior can be expected for the boiling points.
31. Knapp, H.; Döring, R.; Oellrich, L.; Prausnitz, J. M. Vapor-Liquid Equilibria for Mixtures of Low Boiling Substances; Schön and Wetzel GmbH: Frankfurt/Main, 1982.
32. Eikens, D. I. Applicability of theoretical and semi-empirical models for predicting infinite dilution coefficients; Ph.D. Thesis, University of Minnesota, 1993.
33. Hussam, A.; Carr, P. W. Anal. Chem. 1985, 57, 79-801.
34. Simulations are currently underway to test whether changing to argon as the inert gas has any measurable effect on the alkane partition constants and free energies of transfer.
35. (a) Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 7137-7146.
36. (b) Cramer, C. J.; Truhlar, D. G. Science 1992, 256, 213-217.
37. Ferguson, D. M. J. Chem. Phys. 1993, 99, 10086-10087.
38. Radmer, R. J.; Kollman, P. A. J. Comput. Chem. 1997, 18, 902-919.
39. (a) Kumar, S. K.; Szleifer, I.; Sharp, K. A.; Rossky, P. J.; Friedman, R.; Honig, B. J. Phys. Chem. 1995, 99, 8382-8391.
40. (b) Sharp, K. A.; Kumar, S. K.; Rossky, P. J.; Friedman, R.; Honig, B. J. Phys. Chem. 1996, 100, 14166-14177.
41. For example, it has been shown previously that the critical points of long alkanes which have limited thermal stability at temperatures below their critical temperatures (see ref 15a) can be calculated with the GEMC-CBMC methodology. The force field described in this report also yields excellent results for the solubility of helium in n-hexadecane at temperatures ranging from 460 to 620 K and pressure from 5 to 15 MPa [Zhuravlev, N. D.; Martin, M. G.; Siepmann, J. I. Unpublished results].
42. Smith, B. D.; Srivastava, R. Thermodynamic Data for Pure Compounds: Part A, Hydrocarbons and Ketones; Elsevier: Amsterdam, 1986.