Monte Carlo simulation of high-pressure phase equilibria in aqueous systems

Fluid Phase Equilibria

Volumn 150, Issue 151, 1998, Pages 33-40

  Errington, J R ^a   Kiyohara, K ^a   Gubbins, K E ^a   Panagiotopoulos, A Z ^a,b  

^a Cornell University   (United States)

^b UNIVERSITY OF MARYLAND   (United States)

Author keywords

Carbon dioxide; Critical state; Gibbs ensemble; Histogram methods; Intermolecular potentials; Molecular simulation; Vapor liquid equilibria; ; Water

Indexed keywords

BINARY MIXTURES; CARBON DIOXIDE; COMPUTER SIMULATION; HIGH PRESSURE EFFECTS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; OXIDATION; SUPERCRITICAL FLUID EXTRACTION; WATER;

HISTOGRAMS; SUPERCRITICAL WATER OXIDATION;

PHASE EQUILIBRIA;

AQUEOUS SOLUTION; HIGH PRESSURE APPLICATION; MONTE CARLO SIMULATION; PHASE EQUILIBRIUM MODEL;

EID: 0032172846     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0378-3812(98)00273-8     Document Type: Article

References (20)

1. J.I. Siepmann, S. Karaborni, B. Smit, Nature 365 (1993) 330-332.
2. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gusteren, J. Hermans, in: B. Pullmann (Ed.), Intermolecular Forces, Dodrecht, Reidel, 1981, p. 331.
3. H.J.C. Berendsen, J.R. Grigera, T.P. Straatsma, J. Phys. Chem. 91 (1987) 6269-6271.
4. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, J. Chem. Phys. 79 (1983) 926-935.
5. R.E. Kozack, P.C. Jordan, J. Chem. Phys. 96 (1992) 3120-3130.
6. A.Z. Panagiotopoulos, Mol. Phys. 61 (1987) 813-826.
7. A.Z. Panagiotopoulos, N. Quirke, M. Stapleton, Tildesley, Mol. Phys. 63 (1988) 527-545.
8. J.P. Valleau, J. Chem. Phys. 99 (1993) 4718-4728.
9. K. Kiyohara, T. Spyriouni, K.E. Gubbins, A.Z. Panagiotopoulos, Mol. Phys. 89 (1996) 965-974.
10. A.M. Ferrenberg, R.H. Swendsen, Phys. Rev. Lett. 61 (1988) 2635-2638.
11. D. Frenkel, B. Smit, Understanding Molecular Simulation, Academic Press, London, 1996.
12. A.M. Ferrenberg, R.H. Swendsen, Phys. Rev. Lett. 63 (1989) 1195-1198.
13. K. Kiyohara, K.E. Gubbins, A.Z. Panagiotopoulos, J. Chem. Phys. 106 (1997) 3338-3347.
14. J.J. de Pablo, J.M. Prausnitz, H.J. Strauch, P.T. Cummings, J. Chem. Phys. 93 (1990) 7355-7359.
15. J. Alejandre, D.J. Tildesley, G.A. Chapela, J. Chem. Phys. 102 (1995) 4574-4583.
16. J.G. Harris, K.H. Yung, J. Phys. Chem. 99 (1995) 12021-12024.
17. V.I. Harismiadis, J. Vorholz, A.Z. Panagiotopoulos, Unpublished data available on the web, in http://thera.umd.edu/ gibbs/old/results/co2-h2o/co2-h2o.html.
18. R. Wiebe, V. Gaddy, J. Am. Chem. Soc. 61 (1939) 315-318.
19. C.R. Coan, A.D. King Jr., J. Am. Chem. Soc. 93 (1971) 1857-1862.
20. T. Tödheide, E. Franck, Z. Phys. Chem. Neue Folge 37 (1963) 387-401.