An advanced Gibbs-Duhem integration method: Theory and applications

Journal of Chemical Physics

Volumn 124, Issue 5, 2006, Pages

  Van 'T Hof, A ^a   Peters, C J ^a   De Leeuw, S W ^a  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

GIBBS-DUHEM INTEGRATION; HISTOGRAMS; PHASE COEXISTENCE; VAPOR-PHASE DENSITIES;

BINARY MIXTURES; COMPUTER SIMULATION; DATA REDUCTION; MOLECULAR DYNAMICS; PHASE EQUILIBRIA;

INTEGRATION;

EID: 32144435250     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2137706     Document Type: Article

References (86)

1. C. J. King, Separation Processes, Chemical Engineering Series, 2nd ed. (McGraw-Hill, New York, 1980).
2. R. K. Sinnott, Chemical Engineering Design, Vol. 6, 2nd ed. (Pergamon, Oxford, Great Britain, 1993).
3. J. R. Backhurst and J. H. Harker, Particle Technology and Separation Processes, Vol. 2, 4th ed. (Pergamon, Oxford, Great Britain, 1991).
4. J. Vrabec and J. Fischer, AIChE J. 43, 212 (1997).
5. G. Kronome, I. Szalai, M. Wendland, and J. Fischer, J. Mol. Liq. 85, 237 (2000).
6. J. Vrabec, A. Lofti, and J. Fischer, Fluid Phase Equilib. 112, 173 (1995).
7. J. Vrabec and J. Fischer, Mol. Phys. 85, 781 (1995).
8. A. Z. Panagiotopoulos, N. Quirke, M. R. Stapleton, and D. J. Tildesley, Mol. Phys. 63, 527 (1988).
9. A. Z. Panagiotopoulos, Int. J. Thermophys. 10, 447 (1989).
10. J. J. Potoff and J. I. Siepmann, AIChE J. 47, 1676 (2001).
11. J. J. Potoff, J. R. Errington, and A. Z. Panagiotopoulos, Mol. Phys. 97, 1073 (1999).
12. D. A. Kofke, J. Chem. Phys. 98, 4149 (1993).
13. D. A. Kofke, Mol. Phys. 78, 1331 (1993).
14. A. van 't Hof, S. W. de Leeuw, C. K. Hall, and C. J. Peters, Mol. Phys. 102, 301 (2004).
15. A. van 't Hof, Ph.D. thesis, TU Delft, Delft, The Netherlands, 2005.
16. A. Z. Panagiotopoulos, Mol. Phys. 61, 813 (1987).
17. A. Z. Panagiotopoulos, Mol. Simul. 9, 1 (1992).
18. M. R. Hitchcock and C. K. Hall, J. Chem. Phys. 110, 11433 (1999).
19. R. Agrawal, Mol. Phys. 85, 43 (1995).
20. R. Agrawal and D. A. Kofke, Mol. Phys. 85, 23 (1995).
21. M. R. Lamm and C. K. Hall, Fluid Phase Equilib. 194-197, 197 (2002).
22. M. R. Lamm and C. K. Hall, Fluid Phase Equilib. 182, 37 (2001).
23. A. Mori, B. B. Laird, Y. Kangawa, T. Ito, and A. Koukitu, Mater. Phys. Mech. 6, 49 (2003).
24. M. Mehta and D. A. Kofke, Chem. Eng. Sci. 49, 2633 (1994).
25. R. Agrawal, M. Mehta, and D. A. Kofke, Int. J. Thermophys. 15, 1073 (1994).
26. D. A. Kofke and E. D. Glandt, Mol. Phys. 64, 1105 (1988).
27. S. S. Leung and R. B. Griffiths, Phys. Rev. A 8, 2670 (1973).
28. A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 61, 2635 (1988).
29. A. M. Ferrenberg and R. H. Swendsen, Comput. Phys., 3, 101 (1989).
30. J. P. Valleau and D. N. Card, J. Chem. Phys. 57, 5457 (1972).
31. I. R. McDonald and K. Singer, Discuss. Faraday Soc. 43, 40 (1967).
32. D. A. Chesnut and Z. W. Salsburg, J. Chem. Phys. 38, 2861 (1963).
33. Z. W. Salsburg, J. D. Jacobson, W. Fickett, and W. W. Wood, J. Chem. Phys. 30, 65 (1959).
34. A. M. Ferrenberg and D. P. Landau, Phys. Rev. B 44, 5081 (1991).
35. A. M. Ferrenberg, D. P. Landau, and R. H. Swendsen, Phys. Rev. E 51, 5092 (1995).
36. M. E. J. Newman and R. G. Palmer, J. Stat. Phys. 97, 1011 (1999).
37. R. H. Swendsen, Physica A 194, 53 (1993).
38. I. R. McDonald, Mol. Phys. 23, 41 (1972).
39. A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. 63, 1195 (1989).
40. D. M. Ferguson and D. G. Garrett, in Monte Carlo Methods in Chemistry, Advances in Chemical Physics Vol. 105, edited by, D. M. Ferguson, J. I. Siepmann, and, D. G. Truhlar, (Wiley, New York, 1999).
41. D. S. Corti and G. Soto-Campos, J. Chem. Phys. 108, 7959 (1998).
42. D. S. Corti, Phys. Rev. E 64, 016128 (2001).
43. D. S. Corti, Mol. Phys. 100, 1887 (2002).
44. C. Borgs and S. Kappler, Phys. Lett. A 171, 37 (1992).
45. N. B. Wilding, Am. J. Phys. 69, 1147 (2001).
46. B. A. Berg and T. Neuhaus, Phys. Lett. B 267, 249 (1991).
47. B. A. Berg, Comput. Phys. Commun. 153, 397 (2003).
48. B. A. Berg and T. Neuhaus, Phys. Rev. Lett. 68, 9 (1992).
49. L. D. Gelb and K. E. Gubbins, Physica A 244, 112 (1997).
50. F. A. Escobedo, J. Chem. Phys. 110, 11999 (1999).
51. J. J. Potoff and A. Z. Panagiotopoulos, J. Chem. Phys. 109, 10914 (1998).
52. B. Efron, The Jackknife, the Bootstrap and Other Resampling Plans (Society for Industrial and Applied Mathematics, Philadelphia, PA, 1982).
53. D. A. Kofke, in Monte Carlo Methods in Chemistry, Advances in Chemical Physics Vol. 105, edited by, D. M. Ferguson, J. I. Siepmann, and, D. G. Truhlar, (Wiley, New York, 1999).
54. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
55. G. C. Maitland, M. Rigby, E. B. Smith, and W. A. Wakeham, Intermolecular Forces, Their Origin and Determination, International Series of Monographs on Chemistry Vol. 3 (Oxford University Press, New York, 1987).
56. G. H. Hudson and J. C. McCoubrey, Trans. Faraday Soc. 56, 761 (1960).
57. A. J. Stone, The Theory of Intermolecular Forces, International Series of Monographs on Chemistry Vol. 32 (Oxford University Press, New York, 2000).
58. W. Song, P. J. Rossky, and M. Maroncelli, J. Chem. Phys. 119, 9145 (2003).
59. D. Möller, J. Óprzynski, A. Müller, and J. Fischer, Mol. Phys. 75, 363 (1992).
60. J. Vrabec and J. Fischer, Int. J. Thermophys. 17, 889 (1996).
61. A. Liu and Th. L. Beck, J. Phys. Chem. B 102, 7627 (1998).
62. Z. Zhang and Z. Duan, Geochim. Cosmochim. Acta 66, 3431 (2002).
63. M. Diaz Pẽa, C. Pando, and J. A. R. Renuncio, J. Chem. Phys. 76, 325 (1982).
64. M. Diaz Pẽa, C. Pando, and J. A. R. Renuncio, J. Chem. Phys. 76, 333 (1982).
65. A. Khalaf Al-Matar and D. A. Rockstraw, J. Comput. Chem. 25, 660 (2004).
66. B. Chen and J. I. Siepmann, J. Phys. Chem. B 103, 5370 (1999).
67. H. Flyvbjerg and H. G. Petersen, J. Chem. Phys. 91, 461 (1989).
68. V. I. Harismiadis, J. Vorholz, and A. Z. Panagiotopoulos, J. Chem. Phys. 105, 8469 (1996).
69. C. Pangali, M. Rao, and B. J. Berne, Chem. Phys. Lett. 55, 413 (1978).
70. M. Rao, C. Pangali, and B. J. Berne, Mol. Phys. 37, 1773 (1979).
71. P. B. Conrad and J. J. de Pablo, Fluid Phase Equilib. 150-151, 51 (1998).
72. J. Chang and S. I. Sandler, J. Chem. Phys. 118, 8390 (2003).
73. W. Shi and J. K. Johnson, Fluid Phase Equilib. 187-188, 171 (2001).
74. See EPAPS Document No. E-JCPSA6-123-509545 for the computed coexistence densities and compositions in tabulated form for the vapor-liquid equilibria discussed in this paper. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
75. D. R. Lide, CRC Handbook of Chemistry and Physics, 73rd ed. (CRC, Boca Raton, FL, 1992).
76. S.-D. Moon and B. K. Moon, Bull. Korean Chem. Soc. 21, 1133 (2000).
77. J. Stoll, J. Vrabec, and H. Hasse, AIChE J. 49, 2187 (2003).
78. J. S. Rowlinson, Liquids and Liquid Mixtures, 2nd ed. (Butterworths, London, 1969).
79. S. Angus, B. Armstrong, and K. M. Reuck, IUPAC, International Thermodynamic Tables of the Fluid State Carbon Dioxide (Pergamon, Oxford, 1976), Vol. 3.
80. J. Davalos, W. R. Anderson, R. E. Phelps, and A. J. Kidnay, J. Chem. Eng. Data 21, 81 (1976).
81. M. S. W. Wei, T. S. Brown, A. J. Kidnay, and D. E. Sloan, J. Chem. Eng. Data 40, 726 (1995).
82. L. A. Webster and A. J. Kidnay, J. Chem. Eng. Data 46, 759 (2001).
83. H. H. Reamer, B. H. Sage, and W. N. Lacey, Ind. Eng. Chem. 43, 2515 (1951).
84. T. S. Brown, A. J. Kidnay, and D. E. Sloan, Fluid Phase Equilib. 40, 169 (1988).
85. A. Fredenslund and J. Mollerup, J. Chem. Soc., Faraday Trans. 1 70, 1653 (1974).
86. R. H. Jensen and F. Kurata, AIChE J. 17, 357 (1971).