Thermodynamic properties of ternary fluid mixtures from the improved perturbation theory and van der Waals one-fluid theory - I. Model mixtures

Chemical Engineering Science

Volumn 51, Issue 21, 1996, Pages 4923-4931

  Fotouh, K ^a   Shukla, K ^a  

^a Texas A M University System   (United States)

Author keywords

Computer simulation; equation of state; excess properties; perturbation theory; ternary fluid mixtures; van der Waals one fluid theory

Indexed keywords

COMPUTER SIMULATION; ENTHALPY; EQUATIONS OF STATE; FLUIDS; GIBBS FREE ENERGY; MATHEMATICAL MODELS; PERTURBATION TECHNIQUES; PHASE EQUILIBRIA; THERMODYNAMIC PROPERTIES; VAN DER WAALS FORCES;

PERTURBATION THEORY; TERNARY FLUID MIXTURES; VAN DER WAALS ONE FLUID THEORY;

MIXTURES;

MIXTURES; THERMODYNAMICS;

EID: 0030273971     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2509(96)00325-9     Document Type: Article

References (27)

1. Andersen, H. C., Chandler, D. and Weeks, J. D., 1972, Roles of repulsive and attractive forces in liquids: the optimized random phase approximation. J. Chem. Phys. 56, 3812.
2. Boublik, T., 1986, Equations of state of hard body fluids. Mol. Phys. 59, 371.
3. Chapman, W. G., Gubbins, K. E., Jackson, G. and Radosz, M., 1990, New reference equation of state for associating liquids. I EC Res. 29, 1709.
4. Chialvo, A. A., 1990, Determination of excess Gibbs free energy from computer simulation by the single charging integral approach. I. Theory. J. Chem. Phys. 92, 673.
5. Fotouh, K. and Shukla, K., 1996, An improved perturbation theory and van der Waals one fluid theory of binary fluid mixtures. Fluid Phase Equilibria, in press.
6. Georgoulaki, A. M., Ntouros, I. V., Tassios, D. P. and Panagiotopoulos, A. Z., 1994, Phase equilibria of binary Lennard-Jones mixtures: simulation and van der Waals 1-fluid theory. Fluid Phase Equilibria 100, 153.
7. Gray, C. G. and Gubbins, K. E., 1984, Theory of Molecular Fluids. Vol. I. Clarendon Press, Oxford.
8. Gubbins, K. E., 1994, Application of molecular theory to phase equilibrium predictions. In Models for Thermodynamic and Phase Equilibria Calculations (Edited by Sandler, S. I.) Chap. 6, p. 507. Marcel Dekker, New York.
9. Haile, J. M., 1986, On the use of computer simulation to determine the excess free energy in fluid mixtures. Fluid Phase Equilibria 26, 103.
10. Harismiadis, V. I., Koutras, N. K., Tassios, D. P. and Panagiotopoulos, A. Z., 1991, How good is conformal solution theory for phase equilibrium predictions? Fluid Phase Equilibria 65, 1.
11. Johnson, J. K., Zollweg, J. A. and Gubbins, K. E., 1993, The Lennard-Jones equation of state revisited. Mol. Phys. 78, 591.
12. Kolafa, J. and Nezbeda, I., 1994, The Lennard-Jones fluid: an accurate analytic and theoretically-based equation of state. Fluid Phase Equilibria 100, 1.
13. Lee, L. L., 1988, Molecular Thermodynamics of Nonideal Fluids. Butterworths, London.
14. Lee, L. L. and Levesque, D., 1973, Perturbation theory for mixtures of simple liquids. Mol. Phys. 26, 1351.
15. Leland, T. W., Rowlinson, J. S. and Sather, G. A., 1968, Statistical thermodynamics of mixtures of molecules different sizes. Trans Faraday Soc. 64, 1447.
16. Lucas, K., 1986, Applied Statistical Mechanics. Springer, Berlin.
17. Miyano, Y. and Masuoka, H., 1984, Equation of state based on the Weeks-Chandler-Andersen perturbation theory. Fluid Phase Equilibria 18, 131.
18. Nicolas, J. J., Gubbins, K. E., Streett, W. B. and Tildesley, D. J., 1979, Equation of state for the Lennard-Jones fluids. Mol. Phys. 37, 1429.
19. Shing, K. S., Gubbins, K. E. and Lucas, K., 1988, Henry constants in nonideal fluid mixtures. Computer simulation and theory. Mol. Phys. 65, 1235.
20. Shukla, K. P., 1987, Thermodynamic properties of simple fluid mixtures from perturbation theory. Mol. Phys. 62, 1143.
21. Shukla, K. P., 1991, Phase equilibria and chemical potentials in infinite dilution of non-ideal fluid mixtures from perturbation theory. Fluid Phase Equilibria 67, 151.
22. Shukla, K. P., 1994a, Phase equilibria and thermodynamic properties of molecular fluids from perturbation theory. II. Binary fluid mixtures. Fluid Phase Equilibria 99, 153.
23. Shukla, K., 1994b, Thermodynamic properties of ternary nonideal fluid mixtures from molecular dynamics computer simulation, unpublished.
24. Shukla, K. P. and Haile, J. M., 1987, Computer simulation results for thermodynamic excess properties in fluid mixtures. I. Effects of atomic size in simple mixtures. Mol. Phys. 62, 617.
25. Shukla, K. P. and Haile, J. M., 1988, Computer simulation results for thermodynamic excess properties in fluid mixtures. II. Effects of energy parameter differences in simple binary mixtures. Mol. Phys. 64, 1041.
26. Shukla, K. P. Luckas, M., Marquardt, H. and Lucas, K., 1986, Conformal solutions: which model for which application? Fluid Phase Equilibria 26, 129.
27. Weeks, J. D., Chandler, D. and Andersen, H. C., 1971, Role of repulsive forces in determining the equilibrium structure of simple liquids. J. Chem. Phys. 54, 5237.