Accurate vapour-liquid equilibrium calculations for complex systems using the reaction Gibbs ensemble Monte Carlo simulation method

Fluid Phase Equilibria

Volumn 181, Issue 1-2, 2001, Pages 127-146

  Lísal, Martin ^a,b   Smith, William R ^b   Nezbeda, Ivo ^a  

^a INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

^b UNIVERSITY OF GUELPH   (Canada)

Author keywords

Carbon dioxide; Computer simulations; Ethane; Ethanol; Methanol; Mixtures; VLE; Water

Indexed keywords

BINARY MIXTURES; EQUATIONS OF STATE OF LIQUIDS; MONTE CARLO METHODS; VAPOR PRESSURE;

VAPOR-LIQUID EQUILIBRIUM (VLE);

PHASE EQUILIBRIA;

ALCOHOL; CARBON DIOXIDE; ETHANE; METHANOL; WATER;

BINARY MIXTURE; COMPUTER SIMULATOR; EQUATION OF STATE; MONTE CARLO SIMULATION; VAPOR-LIQUID EQUILIBRIUM;

ARTICLE; CALCULATION; COMPUTER SIMULATION; EMPIRICISM; ENGINEERING; MOLECULAR WEIGHT; MOLECULE; PRESSURE; SYSTEM ANALYSIS; TEMPERATURE; VAPOR;

EID: 0035331383     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0378-3812(01)00489-7     Document Type: Article

References (49)

1. S.M. Walas, Phase Equilibria in Chemical Engineering, Butterworth, Boston, 1985.
2. J.M. Smith, H.C. Van Ness, M.M. Abbott, Introduction to Chemical Engineering Thermodynamics, McGraw-Hill, New York, 1996.
3. Panagiotopoulos A.Z., Quirke N., Stapleton M., Tildesley D.J. Mol. Phys. 63:1988;527-545.
4. Vrabec J., Fischer J. Int. J. Thermophys. 17:1996;889-908.
5. Mehta M., Kofke D.A. Chem. Eng. Sci. 49:1994;2633-2645.
6. Potoff J.J., Panagiotopoulos A.Z. J. Chem. Phys. 109:1998;1093-1100.
7. Jorgensen W.L., Madura J.D., Swenson C.J. J. Am. Chem. Soc. 106:1984;6638-6646.
8. Martin M.G., Siepmann J.I. J. Phys. Chem. 102:1998;2569-2577.
9. Nath S.K., De Pablo J.J. Mol. Phys. 98:2000;231-238.
10. R.C. Reid, J.M. Prausnitz, B.E. Poling, The Properties of Gases and Liquids, McGraw-Hill, New York, 1987.
11. Panagiotopoulos A.Z. Fluid Phase Equilib. 116:1996;257-266.
12. De Pablo J.J., Prausnitz J.M. Fluid Phase Equilib. 53:1989;177-189.
13. De Pablo J.J., Bonnin M., Prausnitz J.M. Fluid Phase Equilib. 73:1992;187-210.
14. Gotlib I.Yu., Piotrovskaya E.M., De Leeuw S.W. Fluid Phase Equilib. 129:1997;1-13.
15. Agrawal R., Wallis E.P. Fluid Phase Equilib. 131:1997;51-65.
16. Strauch H.J., Cummings P.T. Fluid Phase Equilib. 86:1993;147-172.
17. Delhommelle J., Boutin A., Fuchs A.H. Mol. Simul. 22:1999;351-368.
18. Rivera J.L., Alejandre J., Nath S.K., Pablo J.J. D Mol. Phys. 98:2000;43-55.
19. Vrabec J., Fischer J. Am. Inst. Chem. Eng. J. 43:1997;212-217.
20. Potoff J.J., Errington J.R., Panagiotopoulos A.Z. Mol. Phys. 97:1999;1073-1083.
21. Lísal M., Smith W.R., Nezbeda I. J. Phys. Chem. B. 103:1999;10496-10505.
22. Lísal M., Smith W.R., Nezbeda I. Am. Inst. Chem. Eng. J. 46:2000;866-875.
23. Smith W.R., Tříska B. J. Chem. Phys. 100:1994;3019-3027.
24. Lísal M., Nezbeda I., Smith W.R. J. Chem. Phys. 110:1999;8597-8604.
25. W.R. Smith, R.W. Missen, Chemical Reaction Equilibrium Analysis: Theory and Algorithms, Wiley/Intersicence, New York, 1982 (reprinted with corrections, Krieger, Malabar, FL, 1991).
26. M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1987.
27. Rull L.F., Jackson G., Smit B. Mol. Phys. 85:1995;435-447.
28. Jorgensen W.L. J. Phys. Chem. 90:1986;1276-1284.
29. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., Klein M.L. J. Chem. Phys. 79:1983;926-935.
30. Harris J.G., Yung K.H. J. Phys. Chem. 99:1995;12021-12024.
31. Fischer J., Lustig R., Breitenfelder-Manske H., Lemming W. Mol. Phys. 52:1984;485-497.
32. Van Leeuwen M.E., Smit B. J. Phys. Chem. 99:1995;1831-1833.
33. Jedlovszky P., Pálinkás G. Mol. Phys. 84:1995;217-233.
34. Panagiotopoulos A.Z. Mol. Phys. 61:1987;813-826.
35. Nezbeda I., Kolafa J. Mol. Simul. 14:1995;153-161.
36. Friend D.G., Ingham H., Ely J.F. J. Phys. Chem. Ref. Data. 20:1991;275-347.
37. K.M. De Reuck, R.J.B. Craven, Methanol: International Thermodynamic Tables of the Fluid State, Blackwell Scientific, London, 1993.
38. D.R. Lide (Ed.), CRC Handbook of Chemistry and Physics, CRC Press, Boca Raton, FL, 1999.
39. NIST Webbook ( http://webbook.nist.gov/chemistry/fluid/ ).
40. Span R., Wagner W. J. Phys. Chem. Ref. Data. 25:1996;1509-1596.
41. Kriebel Ch., Müller A., Winkelmann J., Fischer J. Mol. Phys. 84:1995;381-394.
42. J.V. Sengers, J.M.H. Levelt Sengers, in: C.A. Croxton (Ed.), Progress in Liquid Physics, Wiley, New York, 1978, pp. 103-174.
43. Victorov A.I., Fredenslund Aa. Fluid Phase Equilib. 66:1991;77-101.
44. J. Gmehling, U. Onken, W. Arlt, Vapour-Liquid Equilibrium Data Collection, DECHEMA Chem. Data Ser., DECHEMA, Frankfurt, 1982.
45. S.I. Sandler, Chemical and Engineering Thermodynamics, Wiley, New York, 1999.
46. Semenova A.I., Emel'yanov E.A., Tsimmerman S.S., Tsiklis D.S. Zh. Fis. Khim. Russ. 53:1979;1426-1453.
47. Lam D.H., Luks K.D. J. Chem. Eng. Data. 36:1991;307-311.
48. Ma Y.H., Kohn J.P. J. Chem. Eng. Data. 9:1964;3-5.
49. Canongia Lopes J.N., Tildesley D.J. Mol. Phys. 92:1997;187-195.