Anisotropic united atom model including the electrostatic interactions of benzene

Journal of Physical Chemistry B

Volumn 111, Issue 14, 2007, Pages 3730-3741

  Bonnaud, Patrick ^a   Nieto Draghi, Carlos ^a   Ungerer, Philippe ^a  

^a IFP ENERGIES NOUVELLES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; CHEMICAL POTENTIAL; COULOMB INTERACTIONS; DISTRIBUTION FUNCTIONS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; TRANSPORT PROPERTIES;

INTERMOLECULAR POTENTIAL; MOLECULAR DYNAMIC SIMULATION; RADIAL DISTRIBUTION FUNCTION; TRANSLATIONAL DYNAMIC PROPERTIES;

BENZENE;

EID: 34247487721     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp067695w     Document Type: Article

References (75)

1. Jorgensen, W. L.; Madura, J. D. J. Am. Chem. Soc. 1984, 106, 6638.
2. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225.
3. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; 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.
4. Smit, B.; Karaborni, S.; Siepmann, J. I. J. Chem. Phys. 1995, 102, 2126.
5. Sun, H. J. Phys. Chem. B 1998, 102, 7338.
6. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2569.
7. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 4508.
8. Chen, B.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 5370.
9. Chen, B.; Potoff, J. J.; Siepmann, J. I. J. Phys. Chem. B 2001, 105, 3093.
10. Wick, C. D.; Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 2000, 104, 8008.
11. Nath, S. K.; Escobedo, F. A.; de Pablo, J. J. J. Chem. Phys. 1998, 108, 9905.
12. Nath, S. K.; Banaszak, B. J.; de Pablo, J. J. J. Chem. Phys. 2001, 114, 3612.
13. Nath, S. K.; de Pablo, J. J. J. Mol. Phys. 2000, 98, 231.
14. Errington, J. R.; Panagiotopoulos, A. Z. J. Phys. Chem. B 1999, 103, 6314.
15. Errington, J. R.; Panagiotopoulos, A. Z. J. Chem. Phys. 1999, 111, 9731.
16. Contreras-Camacho, R. O.; Ungerer, P.; Boutin, A.; Mackie, A. D. J Phys. Chem. B 2004, 108, 14109.
17. Wick, C. D.; Siepmann, J. I.; Koltz, W. L.; Schure, M. R. J. Chromatogr., A 2002, 954, 181.
18. Cacelli, I.; Cinacchi, G.; Prampolini, G.; Tani, A. J. Am. Chem. Soc. 2004, 126, 14278.
19. Ungerer, P.; Beauvais, C.; Delhommelle, J.; Boutin, A.; Fuchs, A. H. J. Chem. Phys. 2000, 112, 5499.
20. Bourasseau, E.; Ungerer, P.; Boutin, A.; Fuchs, A. H. Mol. Simul. 2002, 28, 317.
21. Bourasseau, E.; Haboudou, M.; Boutin, A.; Fuchs, A. H.; Ungerer, P. J. Chem. Phys. 2003, 118, 3020.
22. Ahunbay, M. G.; Perez-Pellitero, J.; Contreras-Camacho, R. O.; Teuler, J. M.; Ungerer, P.; Mackie, A. D.; Lachet, V. J. Phys. Chem. B 2005, 109, 2970.
23. Contreras-Camacho, R. O.; Ungerer, P.; Ahunbay, M. G.; Lachet, V.; Perez-Pellitero, J.; Mackie, A. D. J. Phys. Chem. B 2004, 108, 14115.
24. Delhommelle, J.; Tschirwitz, C.; Ungerer, P.; Granucci, G.; Millie, P.; Pattou, D.; Fuchs, A. H. J. Phys. Chem. B 2000, 104, 4745.
25. Perez-Pellitero, J.; Ungerer, P.; Mackie, A. D. J. Phys. Chem. B 2006. submitted.
26. Smith, G. D.; Jaffe, R. L. J. Phys. Chem. 1996, 100, 9624.
27. Wick, C. D.; Martin, M. G.; Siepmann, J. I.; Schure, M. R. Int. J. Thermophys. 2001, 22, 111.
28. Eike, D. M.; Maginn, E. J. Chem. Phys. 2006, 124, 164503.
29. Zhao, X.; Chen, B.; Karaborni, S.; Siepmann, J. I. J. Phys. Chem. B 2005, 109, 5368.
30. Yonezawa, Y.; Nakata, K.; Takada, T.; Nakamura, H. Chem. Phys. Lett. 2006, 428, 73.
31. Laaksonen, A.; Stilbs, P.; Wasylishen, R. J. Chem. Phys. 1998, 108, 455.
32. Furukata, S.; Ikawa, S. J. Chem. Phys. 1998, 108, 5159.
33. Furukata, S.; Ikawa, S. J. Chem. Phys. 2000, 113, 1942.
34. Nieto-Draghi, C.; Avalos, J. B.; Contreras, O.; Ungerer, P.; Ridard, J. J. Chem. Phys. 2004, 121, 10566.
35. Hahn, J. R.; Jeong, H.; Jeong, S. J. Chem. Phys. 2005, 123, 244702.
36. Lachet, V.; Buttefey, S.; Boutin, A.; Fuchs, A. Phys. Chem. Chem. Phys. 2001, 3, 80.
37. Su, B. L.; Norberg, V.; Hansenne, C.; Mallmann, A. D. Adsorption 2000, 6, 61.
38. Bourasseau, E.; Ungerer, P.; Beauvais, C.; Delhommelle, J.; Boutin, A.; Rousseau, B.; Fuchs, A. J. Chem. Phys. 2000, 112, 5499.
39. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids, 2nd edition; Oxford University Press: Oxford, 1987.
40. Dennis, G. R.; Ritchie, G. L. D. J Phys. Chem. 1991, 95, 656.
41. Vbrancich, J.; Ritchie, G. L. D. J. Chem. Soc., Faraday Trans. 2 1980, 76, 648.
42. Vbrancich, J.; Ritchie, G. L. D. Chem. Phys. Lett. 1983, 94, 63.
43. Buckingham, A. D. Adv. Chem. Phys. 1967, 12, 107.
44. DIPPR, version 2005 (Evaluated Standard Thermophysical Property Values); Brigham Young University: Provo, UT, 2005.
45. Panagiotopoulos, A. Z. Mol. Phys. 1987, 67, 813.
46. Bourasseau, E.; Ungerer, P.; Boulin, A. J. Phys. Chem. B 2002, 106, 5483.
47. Kofke, D. A. J. Chem. Phys. 1993, 98, 4149.
48. Hansen, J. P.; McDonald, I. R. Theory of Simple Liquids, 2nd edition; Academic Press: London, 1986.
49. Yokogawa, D.; Sato, H.; Sakaki, S. J. Chem. Phys. 2005, 123, 211102.
50. Nieto-Draghi, C.; Avalos, J. B.; Rousseau, B. J. Chem. Phys. 2003, 118, 7954.
51. Sato, H.; Hirataka, F. Bull. Chem. Soc. Jpn. 2001, 74, 1831.
52. Svishchev, I. M.; Zassetsky, A. Y. J. Chem. Phys. 2000, 113, 7432.
53. Soper, A. K. J. Chem. Phys. 1994, 101, 6116.
54. Nieto-Draghi, C.; Mackie, A. D.; Avalos, J. B. J. Chem. Phys. 2005, 123, 014505.
55. McLain, S. E.; Soper, A. K. Luzar, A. J. Chem. Phys. 2006, 124, 074502.
56. Bowron, D. T.; Moreno, S. D. J. Phys. Chem. B 2005, 109, 33.
57. Dougan, L.; Hargreaves, R.; Bates, S. P.; Finney, J. L.; Real, V.; Soper, A. K. J. Chem. Phys. 2005, 122, 174514.
58. Koh, C. A.; Wisbey, R. P.; Wu, X.; Westacott, R. E.; Soper, A. K. J. Chem. Phys. 2000, 113, 6390.
59. Frenkel, D.; Smit, B. Understanding Molecular Simulations: From Algorithms to Applications, 2nd edition; Academic Press: Amsterdam, 2001.
60. Evans, D. J. Mol. Phys. 1997, 34, 317.
61. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
62. Witt, R.; Sturz, L.; Dölle, A.; Müller-Plathe, F. J. Phys. Chem. B. 2000, 104, 5716.
63. Kohlrausch, F. Ann. Phys. 1863, 119, 337.
64. Williams, G.; Watts, D. C. Trans Faraday Soc. 1970, 66, 80.
65. Smith, P. E.; van Gunsteren, W. F. Chem. Phys. Lett. 1993, 215, 315.
66. Mondello, M.; Grest, G. S. J. Chem. Phys. 1997, 106, 9327.
67. Narten, A. H.; J. Chem. Phys. 1977, 67, 2102.
68. Soper, A. K. Mol. Phys. 2001, 99, 1503.
69. Soper, A. K. Chem. Phys. 2000, 258, 121.
70. We suspect that the cause of the discrepancy of the ABD model is a simple error in the nomenclature of Table 6 in this work in ref 18.
71. Falcone, D.; Douglass, D.; McCall, D. J. Phys. Chem. 1967, 71, 2754.
72. Parkhust, H. J.; Jonas, J. J. Chem. Phys. 1975, 63, 2705.
73. Lide, D. R. Handbook of Chemistry and Physics, 73rd edition; CRC Press: London, 1993.
74. Landolt-Börstein. Zahlenwerte und Funktionen, Transport Phänomene; Springer: Berlin, 1969; Vol. II, part 5.
75. Assael, J. M.; Papadaki, M.; Wakeham, W. A. Int. J. Thermophys. 1991, 12, 449.