Molecular simulation of the solubility of carbon dioxide in aqueous solutions of sodium chloride

Fluid Phase Equilibria

Volumn 226, Issue 1-2, 2004, Pages 237-250

  Vorholz, J ^a   Harismiadis, V I ^b   Panagiotopoulos, A Z ^c   Rumpf, B ^a   Maurer, G ^a  

^a University of Koblenz Landau   (Germany)

^b CY 1075 Nicosia   (Cyprus)

^c Princeton University   (United States)

Author keywords

Aqueous electrolyte solution; Density; Gas solubility; Internal energy; Mixture; Molecular simulation; Salting out effect; Statistical mechanics; Vapor pressure

Indexed keywords

INTERMOLECULAR FORCES; MOLECULAR SIMULATION;

COMPUTER SIMULATION; CRYSTAL STRUCTURE; DATA REDUCTION; FLUID DYNAMICS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; PARAMETER ESTIMATION; SODIUM CHLORIDE; SOLUTIONS;

CARBON DIOXIDE;

CARBON DIOXIDE; SODIUM CHLORIDE;

CARBON DIOXIDE; MATHEMATICAL ANALYSIS; MIXING; MOLECULAR STRUCTURE; SALT; SOLUBILITY;

AQUEOUS SOLUTION; ARTICLE; CHEMICAL PROCEDURES; CHEMICAL REACTION; CRYSTAL STRUCTURE; LIQUID; MOLECULAR INTERACTION; MOLECULAR MODEL; MONTE CARLO METHOD; PHASE TRANSITION; SOLUBILITY;

EID: 9644310232     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2004.09.009     Document Type: Article

References (41)

1. A.Z. Panagiotopoulos Mol. Phys. 61 1987 813
2. A.Z. Panagiotopoulos, N. Quirke, M. Stapleton, and D.J. Tildesley Mol. Phys. 63 1988 527
3. T. Kristóf, and J. Liszi Chem. Phys. Lett. 261 1996 620
4. T. Kristóf, and J. Liszi Mol. Phys. 94 1998 519
5. A.M. Ferrenberg, and R.H. Swendsen Phys. Rev. Lett. 61 1988 2635
6. D. Möller, and J. Fischer Mol. Phys. 69 1990 463
7. A. Lotfi, J. Vrabec, and J. Fischer Mol. Phys. 76 1992 1319
8. M.P. Allen, and D.J. Tildesley Computer Simulation of Liquids 1987 Clarendon Press Oxford
9. M. van Leeuwen, and B. Smit L. Phys. Chem. 99 1995 1831
10. T. Kristof, J. Vorholz, J. Liszi, B. Rumpf, and G. Maurer Mol. Phys. 97 1999 1129
11. D. Möller, and J. Fischer Fluid Phase Equilib. 100 1994 35
12. J.G. Harris, and K.H. Yung J. Phys. Chem. 99 1995 12021
13. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, and J. Hermans B. Pullmann Intermolecular Forces 1981 Reidel Dordrecht 331
14. H.J.C. Berendsen, J.R. Grigera, and T.P. Straatsma J. Phys. Chem. 79 1987 926
15. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, and M.L. Klein J. Chem. Phys. 79 1983 926
16. K. Watanabe, and M.L. Klein Chem. Phys. 131 1989 157
17. R.E. Kozack, and P.C. Jordan J. Chem. Phys. 96 1992 3120
18. M. Medeiros, and M.E. Costas J. Chem. Phys. 107 1997 2012
19. G.C. Boulougouris, I.G. Economou, and D.N. Theodorou J. Phys. Chem. B 102 1998 1029
20. J.R. Errington, and A.Z. Panagiotopoulos J. Phys. Chem. B 102 1998 7470
21. M.W. Mahoney, and W.L. Jorgensen J. Chem. Phys. 112 2000 8910
22. J. Vrabec, and J. Fischer Mol. Phys. 85 1995 781
23. J. Vrabec, and J. Fischer AIChE J. 43 1997 212
24. J.J. Potoff, J.R. Errington, and A.Z. Panagiotopoulos Mol. Phys. 97 1999 1073
25. J. Vorholz, V.I. Harismiadis, B. Rumpf, A.Z. Panagiotopoulos, and G. Maurer Fluid Phase Equilib. 170 2000 203
26. J. Vorholz, B. Rumpf, and G. Maurer Phys. Chem. Chem. Phys. 4 2002 4449
27. T. Kristóf, J. Vorholz, and G. Maurer J. Chem. Phys. B 106 2002 7547
28. J. Vorholz, Unpublished data, 2002.
29. D.E. Smith, and L.X. Dang J. Chem. Phys. 100 1994 3757
30. J. Chandrasekhar, D.C. Spellmeyer, and W.L. Jorgensen J. Am. Chem. Soc. 106 1984 903
31. I.G. Tironi, R. Sperb, P.E. Smith, and W.F. van Gunsteren J. Chem. Phys. 102 1995 5451
32. J.P. Brodholt Chem. Geol. 151 1998 11
33. D.N. Theodorou, and U.W. Suter J. Chem. Phys. 82 1985 955
34. S.W. de Leeuw, J.W. Perram, and E.R. Smith Proc. R. Soc. Lond. A 373 1980 27
35. V.I. Harismiadis, J. Vorholz, and A.Z. Panagiotopoulos J. Chem. Phys. 105 1996 8469
36. B. Rumpf, and G. Maurer Ber. Bunsenges Phys. Chem. 97 1993 85
37. I.N. Levine Physical Chemistry 3rd ed. 1988 McGraw-Hill New York
38. E. Bender Proc. Symp. Thermophys. Prop. 5 1970 227
39. B. Platzer, and G. Maurer Fluid Phase Equilib. 84 1993 79
40. A. Bamberger, Messung und Korrelation von Hochdruck-Dampf- Flüssigkeits-Gleichgewichten in kohlendioxidhaltigen Systemen, Ph.D. Thesis, University of Kaiserslautern, Germany, 1997.
41. B. Platzer, Eine Generalisierung der Zustandsgleichung von Bender zur Berechnung von Stoffeigenschaften unpolar and polarer Fluide und deren Gemische, Ph.D. Thesis, University of Kaiserslautern, Germany, 1990.