Theoretical studies of liquids by computer simulations: The methanol-pyridine mixture

Journal of Molecular Structure: THEOCHEM

Volumn 366, Issue 3, 1996, Pages 249-258

  Sinoti, André Luiz Lopes ^a,c   Politi, José Roberto Dos Santos ^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

Hydrogen bonding; Liquid simulation; Methanol pyridine mixture; Molecular liquids; Monte Carlo method

Indexed keywords

EID: 0043042149     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(95)04454-X     Document Type: Article

References (32)

1. J.P. Hansen and I.R. McDonald, Theory of Simple Liquids, Academic Press, London, 1986.
2. (a) J.J.C. Teixeira-Dias, Molecular Liquids: New Perspectives in Physics and Chemistry, NATO ASI Series, Kluwer Academic, 1991.
3. (b) Quim. Nova, 17 (1994), special issue commemorating the 150th birthday of L. Boltzmann. [3]
4. F.S. Lee, Z.T. Chu and A. Warshel, J. Comput. Chem., 14 (1993) 161
5. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Oxford University Press, 1987.
6. D.W. Hermann, Computer Simulation Methods, Springer-Verlag, Berlin, 1986.
7. T.P. Strastsma and J.A. McCammon, Annu. Rev. Phys. Chem., 43 (1992) 407
8. W.L. Jorgensen, Chemtracts Org. Chem., 4 (1991) 91.
9. B.M. Landanyi and M.S. Skaf, Annu. Rev. Phys. Chem., 44 (1993) 335
10. L.C. Gomide Freitas, J. Mol. Struct. (Theochem), 282 (1993) 151.
11. L.C. Gomide Freitas and J.M.M. Cordeiro, J. Mol. Struct. (Theochem), 333 (1995) 189.
12. J.M.M. Cordeiro, Ph. D. Thesis, Universidade Federal de São Carlos, São Carlos, SP, Brazil, 1994.
13. P. Ewald, Ann. Phys., 64 (1921) 253.
14. W.L.L. Jorgensen, J.M. Briggs and M.L. Contreras, J. Phys. Chem., 94 (1990) 1682.
15. W.L. Jorgensen, J. Phys. Chem., 90 (1986) 1276.
16. H.A. Carlson, T.B. Nguyen, M. Orozco and W.L. Jorgensen, J. Comput. Chem., 14 (1993) 1240.
17. A. Orszagh and T. Kasprzycka-Guttman, Bull. Acad. Pol. Sci., Ser. Sci. Chim., 20 (1972) 255.
18. J.J. Christensen, R.W. Hanks and R.M. Izatt, Handbook of Heats of Mixing, Wiley, New York, 1982.
19. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.C. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzales, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, GAUSSIAN 92, revision A, Gaussian Inc., Pittsburgh, PA, 1992.
20. N. Metropolis, A.W. Rosembluth, M.N. Rosembluth, A.H. Teller and E. Teller, J. Chem. Phys., 21 (1953) 1087.
21. L.C. Gomide Freitas, DIADORIM Program (Fortran code), Departamento de Quimica, Universidade Federal de Sao Carlos, 1991.
22. A.L.L. Sinoti, M. Sc. Thesis, Universidade Federal de São Carlos, São Carlos, SP, Brazil, 1993.
23. L.C. Gomide Freitas, A.L.L. Sinoti and J.R.S. Politi, J. Braz. Chem. Soc., 7 (1996) 87.
24. W.L. Jorgensen, J. Chandrasekar, J.D. Madura, R.W. Impey and M.L. Klein, J Chem. Phys., 79 (1983) 926.
25. G. Pálinkas and I. Bakó, Z. Naturforsch., Teil A, 46 (1991) 95.
26. R.F. Lama and B.C.Y. Lu, J. Chem. Eng. Data, 10 (1965) 216.
27. P.F.W. Stouten and J. Kroon, Mol. Simulation, 5 (1990) 175.
28. J.A. Riddick and W.B. Hunger, Organic Solvents, Wiley-Interscience, New York, 1970.
29. R. Sayle, RASMOL Program, v. 5, Biomolecular Structure Group, Glaxo Research & Development, UK, 1994.
30. D. Patterson, J. Sol. Chem., 23 (1994) 105
31. N.M. Murthy and S.V. Subrahmanyam, Indian J. Chem., 19A (1980) 724.
32. R.C. Wilhoit and B.J. Zwolinski, J. Phys. Chem. Ref. Data, Suppl., 1 (1973) 2.