Influence of the displacement out of the center of mass and nonaxiality of the dipole on the thermodynamics of liquids composed of linear dipole molecules

Journal of Physical Chemistry B

Volumn 112, Issue 27, 2008, Pages 8069-8075

  Lago, S ^a   Gamez F ^a   Cortada, M ^a   Merkling, P J ^a   Garzon B ^b  

^a UNIVERSIDAD PABLO DE OLAVIDE   (Spain)

^b Facultad de Farmacia   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; AMINATION; AMINES; ASPECT RATIO; CHARGE DISTRIBUTION; E-LEARNING; HYDROSTATIC PRESSURE; LIQUIDS; OLIGOMERS; ORGANIC COMPOUNDS; QUANTUM CHEMISTRY; VAPOR PRESSURE; VAPORS;

1-ALCOHOLS; CENTER-OF-MASS; CENTERED DIPOLE MODELS; DIPOLE STRENGTHS; GIBBS ENSEMBLE MONTE CARLO; INTERMOLECULAR PARAMETERS; LINEAR DIPOLES; MODEL SIMULATIONS; ORGANIC LIQUIDS; POINT DIPOLES; QUANTUM CHEMISTRY CALCULATIONS; REAL SYSTEMS; STRUCTURAL PROPERTIES; VAPOR-LIQUID EQUILIBRIUM;

PHASE EQUILIBRIA;

EID: 49149089692     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp801680z     Document Type: Article

References (45)

1. Molecular Simulation and Industrial applications, Methods, examples and prospects; Gubbins, K. E.,. Quirke, N. Eds.; Gordon and Breach: Amsterdam, 1996.
2. Wick, C. D.; Stubbs, J. M.; Rai, N.; Siepmann, J. I. J. Phys. Chem. B 2005, 109, 18974.
3. Garzón, B.; Lago, S.; Vega, C.; Rull, L. F. J. Chem. Phys. 1995, 102, 7204-7216.
4. Lago, S.; Garzón, B.; Calero, S.; Vega, C. J. Phys. Chem. 1997, 101, 6763-6771.
5. Stoll, J.; Vrabec, J.; Hasse, H. J. Chem. Phys. 2003, 119, 11396-11407.
6. Stoll, J.; Vrabec, J.; Hasse, H. Fluid Phase Equilib. 2003, 209, 29-53.
7. Bauergogonea, S.; Bauer, S.; Wirges, W.; Gerhardmulthaupt, R. J. Appl. Phys. 1994, 76, 2627-2635.
8. Ha, T.; Laurence, T. A.; Chemla, D. S.; Weiss, S. J. Phys. Chem. B 1999, 103, 6839-6850.
9. Weston, K. D.; Goldner, L. S. J. Phys. Chem. B 2001, 105, 3453-3462.
10. Calero, S.; Lago, S.; Garzón, B. Mol. Sim. 2003, 29, 519-525.
11. Debarre, A.; Jaffiol, R.; Julien, C.; Nutarelli, D.; Richard, A.; Tchenio, P.; Chaput, F. Boilot J.P. Eur. Phys.J. D 2004, 28, 67-77.
12. Yang, J.; Winnik, M. A.; Pakula, T. Macromolecules 2005, 38, 8882-8890.
13. Hohlbein, J.; Hubner, C. G. Appl. Phys. Lett. 2005, 86, 121104.
14. Lago, S.; López-Vidal, S.; Garzón, B.; Mejías, J. A.; Anta, J. A.; Calero, S. Phys. Rev. E 2003, 68, 1-4.
15. Lipinski, C.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Adv. Drug Del. Rev. 1997, 23, 3-25.
16. Jorgensen, W. L.; Duffy, E. M. Bioorg. Med. Chem. Lett. 2000, 10, 1155-1158.
17. Curutchet, C.; Orozco, M.; Luque, F. J. J. Comput. Chem. 2001, 22, 1180-1193.
18. Banerjee, S.; Yalkowsky, S. H.; Valvani, S. C. Env. Sci. Technol. 1980, 14, 1227-1229.
19. Klotz, W. L.; Schure, M. R.; Foley, J. P. J. Chromatogr. A 2001, 930, 145-154.
20. Fisk, A. T.; Hobson, K. A.; Norstrom, R. J. Env. Sci. Technol. 2001, 35 (4), 732-738.
21. Vega, C.; Lago, S. J. Chem. Phys. 1990, 93, 8171-8179.
22. Calero, S.; Garzón, B.; Mejías, J. A.; Lago, S. J. Chem. Phys. 2001, 114, 9075-9082.
23. Vega, C.; Lago, S.; Pospisil, R.; Labik, S.; Malijevski, A. J. Phys. Chem. 1992, 96, 1895.
24. Sevilla, P.; Lago, S. Comput. Chem. 1985, 9, 39-42.
25. Lago, S.; Vega, C. Comput. Chem. 1988, 12, 343-356.
26. Vega, C.; Lago, S. Comput. Chem. 1994, 18, 55-59.
27. Boublík, T. Mol. Phys. 1992, 76, 237.
28. Vesely, F. J. Chem. Phys. 2006, 125, 214106.
29. Cortada, M.; Calero, S.; Lago, S. J. Chem. Phys. 2005, 123, 1-10, 184502.
30. Janecek, J.; Boublik, T. Mol. Phys. 2006, 104, 197.
31. Brannigan, G.; Brown, F. L. H. J. Chem. Phys. 2004, 120, 1059.
32. Abreu CRA, Tavares FW, Castier M, Powder Tech, 134, 167, 2003.
33. Varga, S.; Jackson, G. Mol. Phys. 2006, 104, 368.
34. Almohamad, H. A. Arabian J. Sci. Eng. 1998, 23, 243-251.
35. Vega, C.; Gubbins, K. E. Mol. Phys. 1992, 75, 881.
36. Panagiotopoulos, A. Z. Mol. Phys. 1987, 61, 813.
37. Vega, C.; Lago, S.; de Miguel, E.; Rull, L. F. J. Phys. Chem. 1992, 96, 1431-1431.
38. Garzón, B.; Lago, S.; Vega, C.; de Miguel, E.; Rull, L. F. J. Chem. Phys. 1994, 101, 4166-4176.
39. Garzón, B.; Lago, S.; Vega, C.; Rull, L. F. J. Chem. Phys. 1995, 102, 7204-7216.
40. Calero, S.; Garzón, B.; MacDowell, L. G.; Lago, S. J. Chem. Phys. 1997, 107, 2034-2045.
41. Khare, R.; Sum, A. K.; Nath, S. K.; de Pablo, J. J. J. Phys. Chem. B 2004, 108, 10071.
42. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
43. Alexander A:L., Stevens C. L., McCrone W. C., Watt G. W. Physical properties of Chemical Compounds; American Chemical Society: 1955.
44. Timmermans J. Physicochemical constants of pure organic compounds: Elsevier, 1965.
45. Kimura, T.; Inui, S.; Kamiyama, T. Poster presented at 19th International Conference on Chemical Thermodynamics, Boulder, Colorado, USA, August 2006.