Monte Carlo simulation of water-pyridine mixtures

Journal of the Brazilian Chemical Society

Volumn 7, Issue 2, 1996, Pages 133-141

  Sinoti, André Luiz Lopes ^a,c   Dos Santos Politi, José Roberto ^b   Freitas, Luiz Carlos Gomide ^a,b  

^a FEDERAL UNIVERSITY OF SÃO CARLOS   (Brazil)

^b UNIVERSITY OF CAMPINAS   (Brazil)

^c UNIVERSITY OF BRASILIA   (Brazil)

Author keywords

Liquid simulation; Monte Carlo method; Water pyridine mixture

Indexed keywords

EID: 0009481610     PISSN: 01035053     EISSN: None     Source Type: Journal    
DOI: 10.5935/0103-5053.19960020     Document Type: Article

References (40)

1. Hansen, J.P.; McDonald, I.R.; Theory of Simple Liquids; Academic Press; London, 1986.
2. Hermann, D.W.; Computer Simulation Methods; Springer-Verlag; Berlin, 1986.
3. Allen, M.P.; Tildesley, D.J.; Computer Simulation of Liquids; Oxford Press; Oxford, 1987.
4. Kovacs, H.; Kowalewski, J.; Laaksonen, A.; J. Phys. Chem. 1990, 94, 7378.
5. Pálinkás, G.; Bakó, I.; Z. Naturforsch. Teil A 1991, 46, 95.
6. Jorgensen, W.L.; Chemtracts-Organic Chemistry 1991, 4, 91.
7. Straatsma, T.P.; MacCammon, J.A.; Annu. Rev. Phys. Chem. 1992, 43, 407.
8. Teixeira-Dias, J.J.C.; Molecular Liquids: New Perspectives in Physics and Chemistry; Kluwwer Acad. Pub., NATO ASI series, 1992.
9. Areas, E.P.G.; Pascutti, P.G.; Schereier, S.; Mundin, K.C.; Bisch, P.M.; J. Phys. Chem. 1995, 99, 14885.
10. Gomide Freitas, L.C.; J. Mol. Struct.(THEOCHEM) 1993, 252, 15.
11. Gomide Freitas, L.C.; Cordeiro, J.M.M.; J. Mol. Struct. (THEOCHEM) 1995, 335, 189.
12. De Heer, J.; Phenomenological Thermodynamics; Prentice-Hall; Englewood Cliffs, NJ, 1986.
13. Van Gunsteren, W.F.; Weiner, P.K.; Ed.; Computer Simulations of Biomolecular Systems; ESCOM, Leiden, 1989.
14. Cser, L.; Jancsó, G.; Papoular, R.; Grósz, T.; Physica B 1989, 156-157, 145.
15. Santos, P.S.; Arêias, E.P.G.; personal communication.
16. Mezei, M.; Jancsó, G.; Chem. Phys. Lett. 1995, 239, 237.
17. Jorgensen, W.L.; Chandrasekar, J.; Madura, J.D.; Impey, R.W.; Klein, M.L.; J. Chem. Phys. 1983, 79, 926.
18. Jorgensen, W.L.; Briggs, J.M.; Contreras, M.L; J. Phys. Chem. 1990, 94, 1683.
19. Carlson, H.A.; Nguyen, T.B.; Orozco, M.; Jorgensen, W.L.; J. Comp. Chem. 1995, 14(10), 1240.
20. Jorgensen, W.L.; J. Chem. Phys., 1986, 90, 1276.
21. Frisch, M.J.; Trucks, G.W.; Head-Gordon, M.; Gill, P.M.W.; Wong, M.W.; Foresman, J.B.; Johnson, B.G.; Schlegel, H.B.; Robb, M.A.; Replogle, E.S.; Gomperts, R.; Andres, J.L.; Raghavachari, K.; Binkley, J.S.; Gonzales, C.; Martin, R.L.; Fox, D.J.; Defrees, D.J.; Baker, J.; Stewart, J.J.P.; Pople, J.A.; Gaussian 92; Gaussian, Inc.; Pittsburgh, PA, 1992; revision A.
22. Metropolis, N.; Rosembluth, A.W.; Rosembluth, M.N.; Teller, A.H.; Teller, E.; J. Chem. Phys. 1953, 21, 1087.
23. Gomide Freitas, L.C.; Program DIADORIM (FORTRAN code); Departamento de Quimica, UFSCar, 1992.
24. Zwanzig, R.W.; J. Chem. Phys. 1954, 22, 1420.
25. Mezei, M.; Beveridge, D.L.; Ann. N. Y. Acad. Sci., 482, 1 (1986).
26. Pearlm, D.A.; J. Phys. Chem. 1994, 98, 1487.
27. Jorgensen, W.L.; Blake, J.F.; Buckner, J.K.; Chem.Phys. Lett. 1989, 129, 193.
28. Owicki, J.C.; ACS Symp. Ser. 1978, 86, 159.
29. Andrea, T.A.; Swope, W.C.; Andersen, H.C.; J. Chem. Phys. 1983, 79, 4576.
30. Landanyi, B.M.; Skaff, M.S.; Annu. Rev. Phys. Chem. 1993, 44, 335.
31. PCModel, Serena Software, Bloomington, USA.
32. Rasmol Program, v. 5, developed by Roger Sayle, Biomolecular Structure Group & Development, UK, 1994.
33. Glew, D.N.; Watts, H.; Can. J. Chem. 1973, 51, 1933.
34. Ben-Naim, A.; Hydrophobic Interactions; Plenum-Press; New York, 1985.
35. Vasquez, M.; Némethy, G.; Scheraga, H.A.; Chem. Rev. 1994, 94, 2183.
36. Kaminski, G.; Duffy, E.M.; Matsui, T.; Jorgensen, W.L.; J. Chem. Phys. 1994, 98, 13077.
37. Wóycicka, M.; Kurtika, Z.; Bull. Acad. Sci. Pol. Sci. Ser. Sci. Chim. 1965, 13, 469.
38. Christensen, J.J.; Hanks, R. W.; Izatt, R.M.; Handbook of Heats of Mixing; Wiley; New York, 1982.
39. Riddick, J.A.; Bunger, W.B.; Organic Solvents; Wiley-Interscience; New York, 1970.
40. Marcus, Y.; Ion Solvation, Wiley, New York, 1985.