Thermodynamic properties of binary mixtures of atoms and quadrupolar diatomic molecules from computer simulation

Fluid Phase Equilibria

Volumn 128, Issue 1-2, 1997, Pages 29-46

  Shukla, K ^a,b  

^a Prairie View A and M University   (United States)

^b Rice University   (United States)

Author keywords

Binary mixtures; Excess properties; Gibbs free energy; Molecular dynamics; Molecular fluids; Molecular simulation

Indexed keywords

ATOMS; COMPUTER SIMULATION; ENTHALPY; FLUIDS; GIBBS FREE ENERGY; ISOTHERMS; MOLECULAR DYNAMICS; MOLECULES; PRESSURE EFFECTS; STATISTICAL METHODS; THERMAL EFFECTS; THERMODYNAMIC PROPERTIES;

EXCESS ENTHALPY; EXCESS VOLUME; INTERNAL ENERGY; LENNARD JONES ATOMS; MOLECULAR ELONGATION; MOLECULAR FLUIDS; MOLECULAR SIMULATION; QUADRUPOLE MOMENT;

BINARY MIXTURES;

EID: 0031072097     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0378-3812(96)03160-3     Document Type: Article

References (37)

1. K.E. Gubbins, Mol. Sim., 2 (1989) 223.
2. K.E. Gubbins, in S.J. Sandler (Ed.), Models for Thermodynamics and Phase Equilibria Calculations, Marcel Dekker, New York, 1994, p. 507.
3. K.P. Shukla, A.A. Chialvo and J.M. Haile, IEC Res, 27 (1988) 664.
4. K.S. Shing and K.E. Gubbins, in J.M. Haile and G.A. Mansoori (Eds), Molecular Based Study of Fluids, Advances in Chemistry Series, Vol. 204, American Chemical Society, 1983, p. 209.
5. M.C. Wojcik and K.E. Gubbins, J. Phys. Chem., 88 (1984) 6559.
6. M.C. Wojcik and K.E. Cubbins, Mol. Phys., 51 (1984) 951.
7. D. Frenkel, in G. Ciccotti and W. Hoover (Eds), Molecular Simulation of Statistical Mechanical Systems, North-Holland, Amsterdam, 1986, p. 151.
8. M. Mezei and D. Beveridge, in W. Jorgensen and D. Beveridge (Eds), Computer Simulation of Chemical and Biomolecular Systems, New York Academy of Sciences, 1986.
9. J.G. Kirkwood, J. Chem. Phys., 3 (1935) 300.
10. J.G. Kirkwood, Chem. Rev., 19 (1936) 275.
11. I.R. McDonald, Chem. Phys. Lett., 3 (1969) 241.
12. I.R. McDonald, Mol. Phys., 24 (1972) 391.
13. J.V.L. Singer and K. Singer, Mol. Phys., 24 (1972) 357.
14. J.M. Haile, Fluid Phase Equilib., 26 (1986) 103.
15. K.P. Shukla and J.M. Haile, Mol. Phys., 62 (1987) 617.
16. K.P. Shukla and J.M. Haile, Mol. Phys., 64 (1988) 1041.
17. A.A. Chialvo and J.M. Haile, Fluid Phase Equilib., 37 (1987) 293.
18. A.A. Chialvo, J. Chem. Phys., 92 (1990) 673.
19. A.A. Chialvo, Mol. Sim., 7 (1991) 265.
20. A.A. Chialvo, J. Phys. Chem., 95 (1991) 6683.
21. A.A. Chialvo, Fluid Phase Equilib., 83 (1993) 23.
22. A.A. Chialvo, Ph.D. Dissertation, Clemson University, 1988.
23. P.S.Y. Cheung and J.G. Powles, Mol. Phys., 30 (1975) 921.
24. R. Agrawal, S.I. Sandler and H. Narten, Mol. Phys., 35 (1978) 1087.
25. W.B. Streett and D.J. Tildesley, Proc. R. Soc. A, 355 (1977) 239.
26. P.A. Monson, W.A., Steele and W.B. Streett, J. Chem. Phys., 78 (1983) 4126.
27. M. Bonn, J. Fischer and J.M. Haile, Mol. Phys., 65 (1988) 797.
28. D. Möller and J. Fischer, Fluid Phase Equilib., 100 (1994) 35.
29. K. Shukla, Fluid Phase Equilib., in press, 1996.
30. T.L. Hill, Statistical Mechanics, McGraw-Hill, New York, 1956.
31. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, Oxford Science Publication, 1987.
32. J.M. Haile, Molecular Dynamics Simulation. Elementary Methods, John Wiley, New York, 1991.
33. J.E. Coon, S. Gupta and E. McLaughlin, Chem. Phys., 113 (1987) 43.
34. H.C. Andersen, J. Chem. Phys., 72 (1980) 2384.
35. J.M. Haile and S. Gupta, J. Chem. Phys., 79 (1983) 3067.
36. C.W. Gear, Numerical Initial Value Problems in Ordinary Differential Equations, Prentice-Hall, Englewood-Cliffs, NJ, 1971.
37. W.W. Wood, in H.N.V. Temperley, J.S. Rowlinson and G.S. Rushbrooke (Eds), Physics of Simple Liquids, North-Holland, Amsterdam, 1968, Chapters.