Optimized unlike-pair interactions for water-carbon dioxide mixtures described by the SPC/E and EPM2 models

Journal of Physical Chemistry B

Volumn 115, Issue 27, 2011, Pages 8775-8784

  Vlcek, Lukas ^a   Chialvo, Ariel A ^a   Cole, David R ^b  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EFFLUENT TREATMENT; GLOBAL OPTIMIZATION; OPTIMIZATION; PHASE EQUILIBRIA; SOLUBILITY; SUPERCRITICAL FLUID EXTRACTION; SUPERCRITICAL FLUIDS;

COUPLING PARAMETERS; EFFICIENT GLOBAL OPTIMIZATION; FLUID-PHASE EQUILIBRIUM; FORCE FIELDS; GIBBS ENSEMBLE; INTERACTION PARAMETERS; MUTUAL SOLUBILITY; NON-POLAR; SPC/E WATER; TRACER DIFFUSION COEFFICIENTS; TWO-FLUID;

CARBON DIOXIDE;

EID: 79960126062     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp203241q     Document Type: Article

References (61)

1. Goyal, K. P. Geothermics 1995, 24, 167
2. MIT Panel. The Future of Geothermal Energy; MIT: Cambridge, MA, 2006, (http://geothermal.inel.gov/publications/future-of-geothermal-energy.pdf).
3. Carbon Dioxide Capture and Storage: Special Report of the Intergovernmental Panel on Climate Change; Metz, B.; Davidson, O.; de Coninck, H.; Loos, M.; Meyer, L., Eds.; Cambridge University Press: New York, 2005.
4. Cole, D. R.; Chialvo, A. A.; Rother, G.; Vlcek, L.; Cummings, P. T. Philos. Mag. 2010, 90, 2339
5. Guillot, B. J. Mol. Liq. 2002, 101, 219
6. Murthy, C. S.; Singer, K.; McDonald, I. R. Mol. Phys. 1981, 44, 135
7. Moller, D.; Fischer, J. Fluid Phase Equilib. 1994, 100, 35
8. Potoff, J. J.; Siepmann, J. I. AIChE J. 2001, 47, 1676
9. Merker, T.; Engin, C.; Vrabec, J.; Hasse, H. J. Chem. Phys. 2010, 132
10. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269
11. Harris, J. G.; Yung, K. H. J. Phys. Chem. 1995, 99, 12021
12. O'Connell, J. P.; Haile, J. M. Thermodynamics: Fundamentals for Applications; Cambridge University Press: New York, 2005.
13. Shukla, K. P.; Haile, J. M. Mol. Phys. 1988, 64, 1041
14. Fischer, J.; Möller, D.; Chialvo, A. A.; Haile, J. M. Fluid Phase Equilib. 1989, 48, 161
15. Chialvo, A. A. J. Chem. Phys. 1990, 92, 673
16. Chialvo, A. A. Mol. Phys. 1991, 73, 127
17. Fotouh, K.; Shukla, K. Fluid Phase Equilib. 1997, 135, 35
18. Kohler, F. Monatsh. Chem. 1957, 88, 857
19. Hudson, G. H.; McCoubrey, J. C. Trans. Faraday Soc. 1960, 56, 761
20. Kohler, F.; Fischer, J.; Wilhelm, E. J. Mol. Struct. 1982, 84, 245
21. Kohler, F.; Pfennig, A. Pure Appl. Chem. 1989, 61, 1041
22. Fender, B. E. F.; Halsey, G. D. J. Chem. Phys. 1962, 36, 1881
23. Hiza, M. J.; Duncan, A. G. AIChE J. 1970, 16, 733
24. Sikora, P. T. J. Phys., Part B: At. Mol. Phys. 1970, 3, 1475
25. Good, R. J.; Hope, C. J. J. Chem. Phys. 1970, 53, 540
26. Kong, C. L. J. Chem. Phys. 1973, 59, 968
27. Pena, M. D.; Pando, C.; Renuncio, J. A. R. J. Chem. Phys. 1982, 76, 333
28. Tang, K. T.; Toennies, J. P. Chem. Phys. 1991, 156, 413
29. Halgren, T. A. J. Am. Chem. Soc. 1992, 114, 7827
30. Waldman, M.; Hagler, A. T. J. Comput. Chem. 1993, 14, 1077
31. Singer, J. V. L.; Singer, K. Mol. Phys. 1972, 24, 357
32. Kirkwood, J. G. J. Chem. Phys. 1935, 3, 300
33. Kirkwood, J. G. Chem. Rev. 1936, 19, 275
34. Duh, D. M.; Henderson, D.; Rowley, R. L. Mol. Phys. 1997, 91, 1143
35. Rouha, M.; Moucka, F.; Nezbeda, I. Collect. Czech. Chem. Commun. 2008, 73, 533
36. Rouha, M.; Nezbeda, I. Fluid Phase Equilib. 2009, 277, 42
37. Delhommelle, J.; Millie, P. Mol. Phys. 2001, 99, 619
38. Schnabel, T.; Vrabec, J.; Hasse, H. J. Mol. Liq. 2007, 135, 170
39. Boda, D.; Henderson, D. Mol. Phys. 2008, 106, 2367
40. Forsman, J.; Woodward, C. E. Langmuir 2010, 26, 4555
41. McDonald, I. R. Mol. Phys. 1972, 23, 41
42. Bohn, M.; Fischer, J.; Kohler, F. Fluid Phase Equilib. 1986, 31, 233
43. Calado, J. C. G.; Filipe, E. J. M.; Lopes, J. N. C.; Lucio, J. M. R.; Martins, J. F.; Martins, L. F. G. J. Phys. Chem. B 1997, 101, 7135
44. Slusher, J. T. Fluid Phase Equilib. 1999, 154, 181
45. Koyuncu, M.; Demirtas, A.; Ogul, R. Fluid Phase Equilib. 2002, 193, 87
46. Huang, Y. L.; Vrabec, J.; Hasse, H. Fluid Phase Equilib. 2009, 287, 62
47. Potoff, J. J.; Errington, J. R.; Panagiotopoulos, A. Z. Mol. Phys. 1999, 97, 1073
48. Errington, J. R.; Panagiotopoulos, A. Z. J. Phys. Chem. B 1998, 102, 7470
49. Gonzalez, M. A.; Abascal, J. L. F. J. Chem. Phys. 2010, 132, 096101
50. Spycher, N.; Pruess, K.; Ennis-King, J. Geochim. Cosmochim. Acta 2003, 67, 3015
51. Chialvo, A. A.; Vlcek, L.; Cole, D. R. To be submitted to J. Phys. Chem. C, 2011.
52. Eisenberg, D.; Kauzmann, W. The Structure and Properties of Water; Oxford University Press: New York, 1969.
53. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 4508
54. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987.
55. Zhang, Y. G.; Guo, G. J.; Refson, K.; Zhao, Y. J. J. Phys.: Condens. Matter 2004, 16, 9127
56. Jeffrey, G. A. An Introduction to Hydrogen Bonding; Oxford University Press: Oxford, 1997.
57. Smit, B.; Frenkel, D. Mol. Phys. 1989, 68, 951
58. Wiebe, R.; Gaddy, V. L. J. Am. Chem. Soc. 1941, 63, 475
59. King, M. B.; Mubarak, A.; Kim, J. D.; Bott, T. R. J. Supercrit. Fluids 1992, 5, 296
60. Xu, B.; Nagashima, K.; DeSimone, J. M.; Johnson, C. S. J. Phys. Chem. A 2003, 107, 1
61. Espinoza, D. N.; Santamarina, J. C. Water Resour. Res. 2010, 46, W07537