Optimized intermolecular potential for aromatic hydrocarbons based on anisotropic united atoms. 1. Benzene

Journal of Physical Chemistry B

Volumn 108, Issue 37, 2004, Pages 14109-14114

  Contreras Camacho, R O ^a,c   Ungerer, Philippe ^b,c   Boutin, Anne ^c   Mackie, Allan D ^a  

^a ETSEQ   (Spain)

^b UNIVERSITÉ PARIS SUD   (France)

^c IFP ENERGIES NOUVELLES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPIC UNITED ATOMS (AUA); AROMATIC MOLECULES; ELECTROSTATIC CHARGES; LIQUID DENSITY;

ALGORITHMS; ANISOTROPY; ATOMS; BOUNDARY CONDITIONS; CARBON; GIBBS FREE ENERGY; MATHEMATICAL MODELS; MONTE CARLO METHODS; OPTIMIZATION; PARAMETER ESTIMATION; PHASE EQUILIBRIA; VAPORIZATION;

BENZENE;

EID: 4644245565     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp048693j     Document Type: Article

References (38)

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.; et al. 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, 7338-7364.
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. 1999, 103, 5370-5379.
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. A.; 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. Mol. Phys. 2000, 98, 231-238.
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. Toxvaerd, S. J. Chem. Phys. 1990, 93, 4290.
17. Toxvaerd, S. J. Chem. Phys. 1997, 107, 5197.
18. Ungerer, P.; Beauvais, C.; Delhommelle, J.; Boutin, A.; Rousseau, B.; A. Fuchs, H. J. Chem. Phys. 2000, 112, 5499-5510.
19. Bourasseau, E.; Ungerer, P.; Boutin, A.; Fuchs, A. H. Mol. Simul. 2002, 28, 317-336.
20. Bourasseau, E.; Ungerer, P.; Boutin, A. J. Phys. Chem. B 2002, 106, 5483.
21. Bourasseau, E.; Haboudou, M.; Boutin, A.; Fuchs, A. H.; Ungerer, P. J. Chem. Phys. 2003, 118, 3020.
22. Delhommelle, J.; Tschirwitz, C.; Ungerer, P.; Granucci, G.; Millié, P.; Pattou, D.; A. Fuchs, H. J. Phys. Chem. B 2000, 104, 4745-4753.
23. Kranias, S.; Pattou, D.; Levy, B.; Boutin, A. Phys. Chem. Chem. Phys. 2003, 5, 4175.
24. Hadj-Kali, M.; Gerbaud, V.; Joulia, X.; Lagache, M.; Boutin, A.; Ungerer, P.; Mijoule, C.; Dufaure, C. Chem. Eng. Trans. 2003, 3, 1399.
25. Bartell, L. S.; Sharkey, L. R.; Shi, X. J. Am. Chem. Soc. 1988, 110, 7006.
26. Chelli, R.; Cardini, G.; Procacci, P.; Righini, R.; Califano, S. J. Chem. Phys. 2000, 113, 6851.
27. Claessens, M.; Ferrario, M.; Ryckaert, J.-P. Mol. Phys. 1983, 50, 217.
28. Evans, D. J.; Watts, R. O. Mol. Phys. 1976, 32, 93.
29. Friedrich, A.; Lustig, R. J. Mol. Liq. 2002, 98-99, 241.
30. Jorgensen, W. L.; Severance, D. L. J. Am. Chem. Soc. 1990, 112, 4768.
31. Karlström, G.; Linse, P.; Wallqvist, A.; Jönsson, B. J. Am. Chem. Soc. 1983, 105, 3777.
32. Linse, P. J. Am. Chem. Soc. 1984, 106, 5425.
33. Smith, G. D.; Jaffe, R. L. J. Phys. Chem. 1996, 100, 9624.
34. Tassing, T.; Cabaço, M. I.; Danten, T.; Besnard, M. J. Chem. Phys. 2000, 113, 3757.
35. Friedrich, A.; Lustig, R. J. Chem. Phys. 1996, 105, 9597.
36. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford Science Publications: Oxford, 1987.
37. Panagiotopoulos, A. Z. Mol. Phys. 1987, 61, 813-826.
38. Narten, A. H. J. Chem. Phys. 1977, 67, 2102.