Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and tertiary alcohols

Journal of Physical Chemistry B

Volumn 105, Issue 15, 2002, Pages 3093-3104

  Chen, Bin ^a,b   Potoff, Jeffrey J ^a,c   Siepmann, J Ilja ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

^b UNIVERSITY OF PENNSYLVANIA   (United States)

^c Wayne State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COULOMBIC INTERACTIONS; TRANSFERABLE POTENTIALS; UNITED ATOM DESCRIPTION;

CARRIER CONCENTRATION; COMPUTER SIMULATION; MATHEMATICAL MODELS; MIXTURES; MOLECULAR DYNAMICS; MONTE CARLO METHODS; NUMERICAL ANALYSIS; OPTIMIZATION; PARAFFINS; PHASE DIAGRAMS; PHASE EQUILIBRIA; THERMAL EFFECTS;

ALCOHOLS;

EID: 0037134595     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003882x     Document Type: Article

References (70)

1. Marcus, Y. The Properties of Solvents; John Wiley Sons: Chichester, 1998.
2. Schuster, P.; Zundel, G.; Sandorfy, C. The Hydrogen Bond; North-Holland: Amsterdam, 1976; Vol. 1-3.
3. Zachariasen, W. H. J. Chem. Phys. 1935, 3, 158.
4. Harvey, G. G. J. Chem. Phys. 1938, 6, 111.
5. Wertz, D. L.; Kruh, R. K. J. Chem. Phys. 1967, 47, 388.
6. Mikusinska-Planner, A. Acta Crystallogr., Sect. A: Cryst. Phys. Diffr., Theor. Gen. Crystallogr. 1977, A33, 433.
7. Narten, A. H.; Sandler, S. I. J. Chem. Phys. 1979, 71, 2069.
8. Montague, D. G.; Gibson, I. P.; Dore, J. C. Mol. Phys. 1981, 44, 1355
9. Montague, D. G.; Gibson, I. P.; Dore, J. C. Mol. Phys. 1982, 47, 1405.
10. Magini, M.; Paschina, G.; Piccaluga, G. J. Chem. Phys. 1982, 77, 2051.
11. Symons, M. C. R. Chem. Soc. Rev. 1983, 12, 1.
12. Narten, A. H.; Habenschuss, A. J. Chem. Phys. 1984, 80, 3387.
13. Vcij, J. K.; Reid, C. J.; Evans, M. W. Mol. Phys. 1983, 50, 935.
14. Jorgensen, W. L. J. Phys. Chem. 1986, 90, 1276.
15. Haughney, M.; Ferrario, M.; McDonald, I. R. J. Phys. Chem. 1987, 91, 4934.
16. Matsumoto, M.; Gubbins, K. E. J. Chem. Phys. 1990, 93, 1981.
17. van Leeuwen, M. E.; Smit, B. J. Phys. Chem. 1995, 99, 1831.
18. van Leeuwen, M. E. Mol. Phys. 1996, 87, 87.
19. González, M. A.; Enciso, E.; Bermejo, F. J.; Bée, M. J. Chem. Phys. 1999, 110, 8045.
20. Errington, J. R.; Panagiotopoulos, A. Z.; Potoff, J. J. in AIChE 1999 Annual Meeting, paper 73i.
21. Marcus, Y. J. Solution Chem. 1990, 19, 507-517.
22. Hansch, C.; Fujita, T. J. Am. Chem. Soc. 1964, 86, 1616.
23. Kamlet, M. J.; Abraham, M. H.; Doherty, R. M.; Taft, R. W. J. Am. Chem. Soc. 1984, 106, 464.
24. Sangster, J. Octanol-Water Partition Coefficients: Fundamentals and Physical Chemistry; John Wiley Sons: Chichester, 1997.
25. Siepmann, J. I.; Karaborni, S.; Smit, B. Nature 1993, 365, 330.
26. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2569.
27. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 4508.
28. Chen, B.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 5370.
29. Wick, C. D.; Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 2000, 104, 8008.
30. Longuet-Higgins, H. C.; Salem, L. Proc. Royal Soc. London 1961, A259, 433.
31. Amos, A. T.; Crispin, R. J. In Theoretical Chemistry: Advances and Perspectives; Eyring, H., Henderson, D., Eds.; Academic: New York, 1976, Vol. 2, pp 2;.
32. Kaplan, I. G. Theory of Molecular Interactions, Translation; Fraga, S.; Klobukowski, M., Eds.; Elsevier Science Publishers: Tarrytown, New York, 1986.
33. Badenhoop, J. K.; Weinhold, F. J. Chem. Phys. 1997, 107, 5422.
34. Lorentz, H. A. Annalen Phys. 1881, 12, 127.
35. Berthelot, D. C. (r) Hebd. Séanc. Acad. Sci., Paris 1898, 126, 1703.
36. Van der Ploeg, P.; Berendsen, A. J. Chem. Phys. 1982, 76, 3271.
37. Cornell, W. D.; Cieplak, P.; Bayly, C.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179.
38. Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. J. Am. Chem. Soc. 1984, 106, 813.
39. Lide, D. A. CRC Handbook of Chemistry and Physics; CRC Press: Boca Raton, 1991.
40. Gregory, J. K.; Clary, D. C.; Liu, K.; Brown, M. G.; Saykally, R. J. Science 1997, 275, 814.
41. Chen, B.; Xing, J.; Siepmann, J. I. J. Phys. Chem. B 2000, 104, 2391; and references therein.
42. Panagiotopoulos, A. Z. Mol. Phys. 1987, 61, 813.
43. Panagiotopoulos, A. Z.; Quirke, N.; Stapleton, M.; Tildesley, D. J. Mol. Phys. 1988, 63, 527.
44. Smit, B.; de Smedt, P.; Frenkel, D. Mol. Phys. 1989, 68, 931.
45. Siepmann, J. I. Mol. Phys. 1990, 70, 1145.
46. Siepmann, J. I.; Frenkel, D. Mol. Phys. 1992, 75, 59.
47. Frenkel, D.; Mooij, G. C. A. M.; Smit, B. J. Phys.: Cond. Matt. 1992, 4, 3053.
48. de Pablo, J. J.; Laso, M.; Suter, U. W. J. Chem. Phys. 1992, 96, 2395.
49. Vlugt, T. J. H.; Martin, M. G.; Smit, B.; Siepmann, J. I.; Krishna, R. Mol. Phys. 1998, 94, 727.
50. Wood, W. W.; Parker, F. R. J. Chem. Phys. 1955, 27, 720.
51. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987.
52. Chen, B.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 5370.
53. Esselink, K.; Loyens, L. D. J. C.; Smit, B. Phys. Rev. E 1995, 51, 1560.
54. Mackie, A. D.; Tavitian, B.; Boutin, A.; Fuchs, A. H. Mol. Simul. 1997, 19, 1.
55. Ferrenberg, A. M.; Swendsen, R. H. Phys. Rev. Lett. 1988, 61, 2635.
56. Ferrenberg, A. M.; Swendsen, R. H. Phys. Rev. Lett. 1989, 63, 1195.
57. Swendsen, R. H. Physica A 1993, 194, 53.
58. Errington, J. R.; Panagiotopoulos, A. Z. J. Chem. Phys. 1998, 109, 1093.
59. Potoff, J. J.; Panagiotopoulos, A. Z. J. Chem. Phys. 1998, 109, 10914.
60. Potoff, J. J.; Errington, J. R.; Panagiotopoulos, A. Z. Mol. Phys. 1999, 87, 1073.
61. Smith, B. D.; Srivastava, R. Thermodynamic Data for Pure Compounds; Part B Halogenated Hydrocarbons and Alcohols; Elsevier: Amsterdam, 1986.
62. Experimental coexistence densities for pentane-1,5-diol could not be found but liquid densities at standard pressure are available for a few temperatures below the boiling point. Therefore, we performed some additional simulations in the isothermal-isobaric ensemble to determine the specific liquid densities for pentane-1,5-diol (also shown in Figure 1).
63. Smit, B.; Williams, C. P. J. Phys.: Condens. Matter 1990, 2, 4281.
64. Rowlinson, J. S.; Swinton, F. L. Liquids and Liquid Mixtures, 3rd ed.; Butterworth: London, 1982.
65. Pitzer, K. S. J. Phys. Chem. 1995, 99, 13 070.
66. Wilding, N. B. Phys. Rev. E 1995, 52, 602.
67. Zawisza, A. J. Chem. Thermodynamics 1985, 17, 941.
68. Stubbs, J. M.; Chen, B.; Potoff, J. J.; Siepmann, J. I. Fluid Phase Equil. 2001, in press.
69. Nhu, N. V.; Liu, A.; Sauermann, P.; Kohler, F. Fluid Phase Equil. 1998, 145, 269.
70. Potoff, J. J.; Siepmann, J. I. AIChE J. 2001, in press.