Prediction of thermodynamic properties of heavy hydrocarbons by Monte Carlo simulation

Fluid Phase Equilibria

Volumn 224, Issue 1, 2004, Pages 73-81

  Ahunbay, M Goktug ^a   Kranias, Spyridon ^a   Lachet, Véronique ^b   Ungerer, Philippe ^a,b  

^a UNIVERSITÉ PARIS SUD   (France)

^b IFP ENERGIES NOUVELLES   (France)

Author keywords

Anisotropic united atom; Enthalpy of vaporization; Liquid density; Vapor pressure

Indexed keywords

ANISOTROPIC UNITED ATOM (AUA); ISOALKANES; LIQUID DENSITIES; SATURATION PRESSURES;

ALGORITHMS; ANISOTROPY; COMPUTER SIMULATION; ENTHALPY; ISOMERS; MONTE CARLO METHODS; PARAFFINS; THERMODYNAMIC PROPERTIES; VAPORIZATION;

HYDROCARBONS;

HYDROCARBON;

HYDROCARBON; MONTE CARLO SIMULATION; THERMODYNAMICS;

ACCURACY; ALGORITHM; ARTICLE; CALCULATION; CORRELATION ANALYSIS; EQUILIBRIUM CONSTANT; ISOMER; MATHEMATICAL COMPUTING; MONTE CARLO METHOD; RESERVOIR; TECHNIQUE; TEMPERATURE; THERMODYNAMICS;

EID: 4444329625     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2004.06.053     Document Type: Article

References (34)

1. W.L. Jorgensen, and J.D. Madura J. Am. Chem. Soc. 106 1984 6638
2. W.L. Jorgensen, D.S. Maxwell, and J. Tirado-Rives J. Am. Chem. Soc. 118 1996 11225
3. H. Sun J. Phys. Chem. B 102 1998 7338 7364
4. W.D. Cornell, and P. Cieplak J. Am. Chem. Soc. 117 1995 5179
5. B. Smit, S. Karaborni, and I.J. Siepmann J. Chem. Phys. 102 1995 2126
6. M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 102 1998 2569
7. S.A. Nath, F.A. Escobedo, and J.J. de Pablo J. Chem. Phys. 108 1998 9905
8. M.G. Martin, and J.I. Siepmann J. Phys. Chem. B 103 1999 4508
9. B. Neubauer, A. Boutin, B. Tavitian, and A.H. Fuchs Mol. Phys. 97 1999 769 776
10. S.K. Nath, and J.J. de Pablo Mol. Phys. 98 2000 231 238
11. S.K. Nath, B.J. Banaszak, and J.J.d. Pablo J. Chem. Phys. 114 2001 3612
12. S. Toxvaerd J. Chem. Phys. 107 1997 5197
13. P. Ungerer, C. Beauvais, J. Delhommelle, A. Boutin, B. Rousseau, and A.H. Fuchs J. Chem. Phys. 112 2000 5499 5510
14. E. Bourasseau, P. Ungerer, A. Boutin, and A.H. Fuchs Mol. Simul. 28 2002 317 336
15. E. Bourasseau, P. Ungerer, and A. Boutin J. Phys. Chem. B 106 2002 5483
16. E. Bourasseau, M. Haboudou, A. Boutin, A.H. Fuchs, and P. Ungerer J. Chem. Phys. 118 2003 3020
17. E. Bourasseau, P. Ungerer, I. Mokbel, J. Jose, Fluid Phase Equilibria, 2004, in press.
18. O. Contreras-Camacho, P. Ungerer, A. Boutin, A.H. Fuchs, A. Mackie, J. Phys. Chem. B, 2004, in press.
19. O. Contreras-Camacho, V. Lachet, G. Ahunbay, J. Perez, P. Ungerer, A. Boutin, A. Mackie, J. Phys. Chem. B, 2004, in press.
20. J.R. Errington, and A.Z. Panagiotopoulos J. Chem. Phys. 111 1999 9731
21. D.J. Evans, and R.O. Watts Mol. Phys. 32 1976 93
22. W.L. Jorgensen, and D.L. Severance J. Am. Chem. Soc. 112 1990 4768
23. A. Friedrich, and R. Lustig J. Mol. Liq. 98-99 2002 241
24. W.L. Jorgensen, E.R. Laird, T.B. Nguyen, and J. Tirado-Rives J. Comput. Chem. 14 1993 206 215
25. C.D. Wick, M.G. Martin, and J.I. Siepmann J. Phys. Chem B 104 2000 8008
26. M.P. Allen, and D.J. Tildesley Computer Simulation of Liquids 1987 Oxford Science Publications Oxford
27. A.Z. Panagiotopoulos Mol. Phys. 61 1987 813 826
28. L.R. Dodd, T.D. Boone, and D.N. Theodorou Mol. Phys. 78 1993 961 996
29. M.D. Macedonia, and E.J. Maginn Mol. Phys. 96 1999 1375 1390
30. D.A. Kofke J. Chem. Phys. 98 1993 4149
31. Q. Yan, and J.J. de Pablo J. Chem. Phys. 111 1999 9509
32. J. Gmehling CODATA Bull. 58 1985 56
33. K.G. Joback, Ph.D. Thesis, Massachussets Institute of Technology, Boston, 1984.
34. I. Mokbel, E. Rauzy, J.P. Meille, and J. Jose Fluid Phase Equilib. 147 1998 271