Exact calculation of the effect of three-body Axilrod - Teller interactions on vapour - liquid phase coexistence

Fluid Phase Equilibria

Volumn 144, Issue 1-2, 1998, Pages 351-359

  Sadus, Richard J ^a  

^a SWINBURNE UNIVERSITY OF TECHNOLOGY   (Australia)

Author keywords

Molecular simulation; Theory; Three body interactions; Vapour liquid equilibria

Indexed keywords

CALCULATIONS; PHASE EQUILIBRIA; SIMULATION;

LENNARD-JONES POTENTIAL;

MOLECULAR DYNAMICS;

EID: 0031994006     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0378-3812(97)00279-3     Document Type: Article

References (19)

1. R.J. Sadus, High Pressure Phase Behaviour of Multicomponent Fluid Mixtures, Elsevier, Amsterdam, 1992.
2. J.A. Barker, R.A. Fischer, R.O. Watts, Liquid argon: Monte Carlo and molecular dynamics calculations, Mol. Phys. 21 (1971) 657-673.
3. A.P. Monson, M. Rigby, W.A. Steele, Non-additive energy effects in molecular liquids, Mol. Phys. 49 (1983) 893-898.
4. E. Rittger, The chemical potential of liquid xenon by computer simulation, Mol. Phys. 69 (1990) 853-865.
5. E. Rittger, Can three-atom potentials be determined from thermodynamic data?, Mol. Phys. 69 (1990) 867-894.
6. E. Rittger, An empirical three-atom potential for xenon, Mol. Phys. 71 (1990) 79-96.
7. M.J. Elrod, R.J. Saykally, Many-body effects in intermolecular forces, Chem. Rev. 94 (1994) 1975-1997.
8. B. Smit, T. Hauschild, J.M. Prausnitz, Effect of a density-dependent potential on the phase behaviour of fluids, Mol. Phys. 77 (1992) 1021-1031.
9. Y. Miyano, An effective triplet potential for argon, Fluid Phase Equilibria 95 (1994) 31-43.
10. R.J. Sadus, J.M. Prausnitz, Three-body interactions in fluids from molecular simulation: vapor-liquid phase coexistence of argon, J. Chem. Phys. 104 (1996) 4784-4787.
11. R.J. Sadus, Monte Carlo simulation of vapour-liquid equilibria in Eennard-Jones + three-body potential binary fluid mixtures, Fluid Phase Equilibria 116 (1996) 289-295.
12. A.Z. Panagiotopoulos, N. Quirke, M. Stapleton, D.J. Tildesley, Phase equilibria by simulation in the Gibbs ensemble. Alternative derivation, generalization and application to mixture and membrane equilibria, Mol. Phys. 63 (1988) 527-545.
13. B.M. Axilrod, E. Teller, Interaction of the van der Waals type between three atoms, J. Chem. Phys. 11 (1943) 299-300.
14. P.J. Leonard, J.A. Barker, in: H. Eyring, D. Henderson (Eds.), Theoretical Chemistry: Advances and Perspectives, Vol. 1, Academic Press, New York, 1975.
15. M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids, Clarendon, Oxford, 1987.
16. E. Rittger, Handling three-body potentials in computer simulation, Comp. Phys. Commun. 67 (1992) 412-434.
17. B. Smit, D. Frenkel, Calculation of the chemical potential in the Gibbs ensemble, Mol. Phys. 68 (1989) 951-966.
18. N.B. Vargaftik, Handbook of Physical Properties of Liquids and Gases, Hemisphere, Washington, DC, 1975.
19. A.E. Sherwood, A.G. de Rocco, E.A. Mason, Non-additivity of intermolecular forces: effects on the third virial coefficient, J. Chem. Phys. 44 (1966) 2984-2994.