Predict fluid phase equilibria using molecular simulation

Chemical Engineering Progress

Volumn 92, Issue 2, 1996, Pages 65-71

  Quirke, Nick ^a,b,c,d  

^a BANGOR UNIVERSITY   (United Kingdom)

^b Department of Obstetrics Gynecology

^c UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

^d Europ Ctr Compl Sci and Technol

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038706137     PISSN: 03607275     EISSN: None     Source Type: Trade Journal    
DOI: None     Document Type: Article

References (19)

1. Gubbins, K. E., in "Thermodynamic Modelling," S. I. Sandler, ed., Marcel Dekker, New York (1992).
2. Cracknell, R. F., D. Nicholson, and N. Quirke, "A Grand Canonical Monte Carlo Study of Lennard-Jones Mixtures in Slit Pores: Mixture of Two Centre Ethane with Methane," Molec. Simul., 13, p. 161 (1994).
3. Lastoskie, C., K. E. Gubbins, and N. Quirke, "Pore Size Heterogeneity and the Carbon Split Model: A Density Functional Theory Model," Langmuir, 9, p. 2,693 (1993).
4. Allen, M. P., and D. J. Tildesley, "Computer Simulation of Liquids," Oxford Univ. Press, Oxford, U.K. (1986).
5. Panagiotopoulos, A. Z., "Direct determination of phase coexistence properties of fluids by simulation in a new ensemble," Molec, Phys., 61, p. 813 (1987).
6. Panagiotopoulos, A. Z., N. Quirke, M. Stapleton, and D. J. Tildesley, "Phase Equilibrium by Simulation in the Gibbs Ensemble: Alternative Derivation, Generalisation and Application to Mixture and Membrane Equilibria," Molec. Phys., 63, p. 527 (1988).
7. Alejandre, J., D. J. Tildesley, and G. A. Chapela, "Molecular dynamics simulation of the orthobaric densities and surface tension of water," J. Chem. Phys., 102, p. 4,574 (1995).
8. Tildesley, D. J., private communication.
9. Quirke, N., "Some Recent Developments in Computational Chemistry," Mole. Simul., 16, p. 193 (1995).
10. Galassi, G., and D. J. Tildesley, "Phase diagrams of diatomic molecules using the Gibbs ensemble Monte Carlo method," Molec. Simul., 13, p. 11 (1994).
11. Younglove, B.A., and J. F. Ely, "Thermophysical properties of fluids," J. Phys. Ref. Data, 16, p. 642 (1987).
12. van Leeuwen, M. E., and B. Smit, "Molecular simulation of the vapor-liquid coexistence curve of methanol," J. Phys. Chem., 99, p. 1,831 (1995).
13. Strauch, H. J., and P. T. Cummings, "Computer simulation of vapor-liquid equilibrium in mixed solvent electrolyte solutions," Fluid Phase Equil., 83, p. 213 (1993).
14. Siepmann, J. I., S. Karaborni, and B. Smit, "Simulating the critical behaviour of complex fluids," Nature, 365, p. 330 (1993).
15. 6 Mixtures," Molec. Simul., 10, p. 1 (1993).
16. Dinur, U., and A. T. Hagler, "Reviews of Computational Chemistry," Chapt. 4, K. B. Lipowitz and D. B. Boyd, eds., VCH, New York (1991).
17. Quirke, N., "Molecular modelling: Progress and Prospects," Fluid Phase Equil. 29, p. 283 (1986).
18. 2," Geochimica et Cosmochimica Acta, 55, p. 3,191 (1991).
19. Michel, S., H. H. Hooper, and J. M. Prausnitz, "Mutual solubilities of water and hydrocarbons from an equation of state. Need for an unconventional mixing rule," Fluid Phase Equil., 45, p. 173 (1989).