Monte Carlo simulations of vapor-liquid-liquid equilibrium of some ternary petrochemical mixtures

Fluid Phase Equilibria

Volumn 299, Issue 1, 2010, Pages 24-31

  Moodley, Suren ^a   Bolton, Kim ^b   Ramjugernath, Deresh ^a  

^a UNIVERSITY OF KWAZULU NATAL   (South Africa)

^b UNIVERSITY OF BORÅS   (Sweden)

Author keywords

Monte Carlo; Simulation; Vapor liquid liquid equilibrium

Indexed keywords

ETHANOL CONCENTRATIONS; EXPERIMENTAL DATA; FORCE FIELDS; GIBBS ENSEMBLE MONTE CARLO SIMULATIONS; INDUSTRIAL SYSTEMS; INTENSIVE VARIABLES; ISOBARIC-ISOTHERMAL; MONTE CARLO; MONTE CARLO SIMULATION; QUANTITATIVE AGREEMENT; SIMULATED RESULTS; SIMULATION; STABLE PHASIS; THREE PHASIS; THREE-PHASE EQUILIBRIA; THREE-PHASE REGIONS; VAPOR-LIQUID-LIQUID EQUILIBRIUM;

BINARY MIXTURES; COMPUTER SIMULATION; COSMIC RAY DETECTORS; ETHANOL; MONTE CARLO METHODS; PETROCHEMICALS; PHASE EQUILIBRIA; VAPORS;

LIQUIDS;

EID: 78049305163     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2010.08.015     Document Type: Article

References (33)

1. Clifford S.L., Ramjugernath D., Raal J.D. Fluid Phase Equilib. 2005, 237(1-2):89.
2. Joseph M.A., Raal J.D., Ramjugernath D. Fluid Phase Equilib. 2001, 182(1-2):157.
3. Naidoo P., Ramjugernath D., Raal J.D. Fluid Phase Equilib. 2008, 269:104.
4. Susilo R., Lee J.D., Englezos P. Fluid Phase Equilib. 2005, 231:20.
5. Wehe A.H., McKetta J.J. J. Chem. Eng. Data 1961, 6(2):167.
6. Gomis V., Font A., Pedraza R., Saquete M.D. Fluid Phase Equilib. 2007, 259:66.
7. Smit B., Karaborni S., Siepmann J.I. J. Chem. Phys. 1995, 102:2126.
8. Potoff J.J., Siepmann J.I. AIChE J. 2001, 47:1676.
9. Khare R., Sum A.K., Nath S.K., de Pablo J.J. J. Phys. Chem. B 2004, 108:10071.
10. Jiang J., Yan Q., Liu H., Hu Y. Macromolecules 1997, 30(26):8459.
11. S.M. Lambert, D.S. Soane, J.M. Prausnitz, Fluid Phase Equilib, 0378-3812 Fluid properties and phase equilibria for chemical process design, International conference No. 6, Cortina d'Ampezzo, Italy (19/07/1992), 1993, vol. 83 (20 ref.), pp. 59-68.
12. Johansson E., Bolton K., Theodorou D.N., Ahlström P. J. Chem. Phys. 2007, 126:224902.
13. Canongia Lopes J.N., Tildesley D.J. Mol. Phys. 1997, 92(2):187.
14. Ungerer P., Wender A., Demoulin G., Bourasseau E., Mougin P. Mol. Simul. 2004, 30:631.
15. Zhang L., Siepmann J.I. J. Phys. Chem. B 2005, 109:2911.
16. Economou I.G., Tsonopoulos C. Chem. Eng. Sci. 1997, 52(4):511.
17. Aparicio-Martinez S., Hall K.R. Fluid Phase Equilib. 2007, 254:112.
18. Al-Saifia N.M., Hamadb E.Z., Englezosa P. Fluid Phase Equilib. 2008, 271:82.
19. Metropolis N., Rosenbluth A.W., Rosenbluth M., Teller A.H., Teller E. J. Chem. Phys. 1953, 21:1087.
20. Panagiotopoulos A.Z. Mol. Phys. 1987, 61:813.
21. Martin M.G., Siepmann J.I. J. Phys. Chem. B 1998, 102:2569.
22. Berendsen H.J.C., Grigera J.R., Straatsma T.P. J. Phys. Chem. 1987, 91:6269.
23. http://towhee.sourceforge.net/.
24. Martin M.G., Siepmann J.I. J. Phys. Chem. B 1999, 103:4508.
25. D. Frenkel, B. Smit, Understanding Molecular Simulations: From Algorithms to Applications, vol. 1 of Computational Science Series, second ed., Academic Press, San Diego, 2002.
26. de Leeuw S.W., Perram J.W., Smith E.R. Proc. R. Soc. Lond. A 1980, 373:27.
27. de Leeuw S.W., Perram J.W., Smith E.R. Proc. R. Soc. Lond. A 1980, 373:57.
28. de Leeuw S.W., Perram J.W., Smith E.R. Proc. R. Soc. Lond. A 1983, 388:173.
29. Perry R.H., Green D.W. Perry's Chemical Engineers' Handbook 2007, McGraw-Hill, New York.
30. Boulougouris C., Economou I.G., Theodorou D.N. J. Phys. Chem. B 1998, 102:1029.
31. Wick C.D., Martin M.G., Siepmann J.I. J. Phys. Chem. B 2000, 104:8008.
32. Chen B., Potoff J.J., Siepmann J.I. J. Phys. Chem. B 2001, 105:3093.
33. S. Moodley, Molecular simulation of vapour-liquid-liquid equilibrium, Msc Eng Dissertation, University of KwaZulu-Natal, Durban, South Africa, 2008.