Effect of three-body interactions between dissimilar molecules on the phase behavior of binary mixtures: The transition from vapor-liquid equilibria to type III behavior

Industrial and Engineering Chemistry Research

Volumn 37, Issue 8, 1998, Pages 2977-2982

  Sadus, Richard J ^a  

^a SWINBURNE UNIVERSITY OF TECHNOLOGY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PHASE EQUILIBRIA; PHASE INTERFACES;

AXILROD-TELLER MODEL; GIBBS ENSEMBLE; LENNARD-JONES MODEL; THREE-BODY INTERACTIONS;

BINARY MIXTURES;

MIXTURE; VAPOR-LIQUID EQUILIBRIUM;

EID: 0032144743     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie970809t     Document Type: Article

References (29)

1. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon: Oxford, 1987.
2. Anta, J. A.; Lomba, E.; Lombardero, M. Influence of Three-Body Forces on the Gas - Liquid Coexistence of Simple Fluids: The Phase Equilibrium of Argon. Phys. Rev. E. 1997, 55, 2707.
3. Axilrod, B. M.; Teller, E. Interaction of the van der Waals' Type Between Three Atoms. J. Chem. Phys. 1943, 11, 299.
4. Aziz, R. A.; Slaman, M. J. The Argon and Krypton Interatomic Potentials Revisited. Mol. Phys. 1986, 58, 679.
5. Barker, J. A.; Fisher, R. A.; Watts, R. O. Liquid Argon: Monte Carlo and Molecular Dynamics Calculations. Mol. Phys. 1971, 21, 657.
6. Barker, J. A.; Johnson, C. H. J.; Spurling, T. H. Third Virial Coefficients for Krypton. Aust. J. Chem. 1972a, 25, 1813.
7. Barker, J. A.; Johnson, C. H. J.; Spurling, T. H. On the Cancellation of Certain Three- and Four-Body Interactions in Inert Gases. Aust. J. Chem. 1972b, 25, 1811.
8. Barker, J. A.; Watts, R. O.; Lee, J. K.; Schafer, T. P.; Lee, Y. T. Interatomic Potentials for Krypton and Xenon. J. Chem. Phys. 1974, 61, 3081.
9. Elrod, M. J.; Saykally, R. J. Many-Body Effects in Intermolecular Forces. Chem. Rev. 1994, 94, 1975.
10. Leonard, P. J.; Barker, J. A. In Theoretical Chemistry: Advances and Perspectives, Vol. 1; Eyring, H., Henderson, D., Eds.; Academic: London, 1975.
11. Miyano, Y. An Effective Triplet Potential for Argon. Fluid Phase Equilib. 1994, 95, 31.
12. Monson, A. P.; Rigby, M.; Steele, W. A. Non-Additive Energy Effects in Molecular Liquids. Mol. Phys. 1983, 49, 893.
13. Panagiotopoulos, A. Z.; Quirke, N.; Stapleton, M.; Tildesley, D. J. Phase Equilibria by Simulation in the Gibbs Ensemble: Alternative Derivation, Generalization and Application to Mixture and Membrane Equilibria. Mol. Phys. 1988, 63, 527.
14. Rittger, E. The Chemical Potential of Liquid Xenon by Computer Simulation. Mol. Phys. 1990a, 69, 853.
15. Rittger, E. Can Three-Atom Potentials be Determined from Thermodynamic Data? Mol. Phys. 1990b, 69, 867.
16. Rittger, E. An Empirical Three-atom Potential for Xenon. Mol. Phys. 1990c, 71, 79.
17. Rittger, E. Handling Three-Body Potentials in Computer Simulation. Comput. Phys. Commun. 1992, 67, 412.
18. Sadus, R. J. High-Pressure Phase Behaviour of Multicomponent Fluid Mixtures; Elsevier: Amsterdam, 1992.
19. Sadus, R. J. Monte Carlo Simulation of Vapour-Liquid Equilibria in "Lennard-Jones + Three-Body Potential" Binary Fluid Mixtures. Fluid Phase Equilib. 1996, 116, 289.
20. Sadus, R. J. Exact Calculation of the Effect of Three-Body Axilrod-Teller Interactions on Vapour-Liquid-Phase Coexistence. Fluid Phase Equilib. 1997a, in press.
21. Sadus, R. J. The Effect of Three-Body Interactions on the Liquid Liquid Equilibria of Binary Fluid Mixtures. Fluid Phase Equlib. 1997b, in press.
22. Sadus, R. J.; Prausnitz, J. M. Three-Body Interactions in Fluids from Molecular Simulation: Vapor-Liquid-Phase Coexistence of Argon. J. Chem. Phys. 1996, 104, 4784.
23. Shmonov, V. M.; Sadus, R. J.; Franck, E. U. High-Pressure Phase Equilibria and Supercritical pVT Data of the Binary Water + Methane Mixture to 723 K and 200 MPa. J. Phys. Chem. 1993, 97, 9054.
24. Smit, B.; Frenkel, D. Calculation of the Chemical Potential in the Gibbs Ensemble. Mol. Phys. 1989, 68, 951.
25. Smit, B.; Hauschild, T.; Prausnitz, J. M. Effect of a Density-Dependent Potential on the Phase Behaviour of Fluids. Mol. Phys. 1992, 77, 1021.
26. Stretenskaja, N. G.; Sadus, R. J.; Franck, E. U. High-Pressure Phase Equilibria and Critical Curve of the Water + Helium System to 200 MPa and 723 K. J. Phys. Chem. 1995, 99, 4273.
27. Van Konynenburg, P. H.; Scott, R. L. Critical Lines and Phase Equilibria in Binary van der Waals Mixtures. Philos. Trans. R. Soc. London A. 1980, 298, 495.
28. Wei, Y. S.; Sadus, R. J. Vapour-Liquid-Phase Equilibria of Binary Mixtures Containing Helium: Comparison of Experiment with Predictions Using Equations of State. Fluid Phase Equilib. 1996, 11, 1.
29. Wilding, N. B. Simulation Studies of Fluid Critical Behaviour. J. Phys.: Condens. Matter 1997, 9, 585.