Transferable SAFT-VR models for the calculation of the fluid phase equilibria in reactive mixtures of carbon dioxide, water, and n-alkylamines in the context of carbon capture

Journal of Physical Chemistry B

Volumn 115, Issue 25, 2011, Pages 8155-8168

  Mac Dowell, N ^a   Pereira, F E ^a   Llovell, F ^a,c   Blas, F J ^b   Adjiman, C S ^a   Jackson, G ^a   Galindo, A ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF HUELVA   (Spain)

^c INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA ICMAB CSIC   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; AMINO ACIDS; AMMONIA; ASSOCIATION REACTIONS; BINARY MIXTURES; C (PROGRAMMING LANGUAGE); CARBON DIOXIDE; FUNCTIONAL GROUPS; GAS ABSORPTION; HYDROGEN BONDS; LIQUIDS; VAPORS; WATER ABSORPTION;

ALKANOLAMINES; ALKYLAMINE; AMINE FUNCTIONAL GROUPS; AQUEOUS MIXTURES; ASSOCIATION SITES; BINARY FLUIDS; CARBON CAPTURE; CHAIN MOLECULES; EMPIRICAL CORRELATIONS; EXPERIMENTAL DATA; FLUID PHASE BEHAVIOR; FLUID-PHASE EQUILIBRIUM; FUNDAMENTAL BUILDING BLOCKS; HIGH FIDELITY; HOMONUCLEAR; HYDROGEN BONDING INTERACTIONS; INDUSTRIAL PROCESSS; LIQUID LIQUID EQUILIBRIUM; LIQUID PHASE; LIQUID-LIQUID IMMISCIBILITY; MOLE FRACTION; PURE COMPONENTS; REACTIVE MIXTURES; SATURATED LIQUID DENSITIES; SPHERICAL SEGMENT; STATISTICAL ASSOCIATING FLUID THEORY; TERNARY MIXTURES; UNLIKE INTERACTIONS; VAPOR-LIQUID; VARIABLE RANGE;

PHASE EQUILIBRIA;

EID: 79959552192     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp107467s     Document Type: Article

References (127)

1. McMurry, J. E. Organic Chemistry, 3 rd ed.; Belmont: Wadsworth, 1992.
2. Blaser, H. U. Chem. Rev. 1992, 92, 935-952
3. Rao, A. B.; Rubin, E. S. Environ. Sci. Technol. 2002, 36, 4467-4475
4. Mac Dowell, N.; Florin, N.; Buchard, A.; Hallett, J.; Galindo, A.; Jackson, G.; Adjiman, C. S.; Williams, C. K.; Shah, N.; Fennell, P. Energy Environ. Sci. 2010, 3, 1645 - 1669.
5. Astarita, G.; Savage, D. W.; Bisio, A. Gas Treating With Chemical Solvents; John Wiley and Sons: New York, 1983.
6. Rochelle, G. T. Science 2009, 325, 1652-1654
7. Wolsky, A. M.; Daniels, E. J.; Jody, B. J. Environ. Prog. 1994, 13, 214-219
8. 2 capture, Technical Report, NETL, 2007 DOE/NETL-401/021507.
9. Astarita, G. Mass Transfer With Chemical Reaction; Elsevier: London, 1967.
10. Hikita, H.; Asai, S.; Ishikawa, H.; Honda, M. Chem. Eng. J. 1977, 13, 7-12
11. Danckwerts, P. V. Chem. Eng. Sci. 1979, 34, 443-446
12. Laddha, S. S.; Danckwerts, P. V. Chem. Eng. Sci. 1981, 36, 479-482
13. Penny, D. E.; Ritter, T. J. J. Chem. Soc., Faraday Trans. I 1983, 79, 2103-2109
14. Blauwhoff, P. M. M.; Versteeg, G. F.; van Swaaij, W. P. M. Chem. Eng. Sci. 1984, 39, 207-225
15. Yeh, J. T.; Resnik, K. P.; Rygle, K.; Pennline, H. W. Fuel Process. Technol. 2005, 86, 1533-1546
16. Park, H.; Jung, Y. M.; You, J. K.; Hong, W. H.; Kim, J. N. J. Phys. Chem. A. 2008, 112, 6558-6562
17. Dell'Amico, D. B.; Calderazzo, F.; Labella, L.; Marchetti, F.; Pampaloni, G. Chem. Rev. 2003, 103, 3857-3897
18. Maurer, G. Fluid Phase Equilib. 1986, 30, 337-352
19. Maurer, G. Fluid Phase Equilib. 1996, 116, 39-51
20. Edwards, T. J.; Newman, J.; Prausnitz, J. M. AIChE J. 1975, 21, 248-259
21. Edwards, T. J.; Maurer, G.; Newman, J.; Prausnitz, J. M. AIChE J. 1978, 24, 966-976
22. Pitzer, K. S. J. Phys. Chem. 1973, 77, 268-277
23. Abrams, D. S.; Prausnitz, J. M. AIChE J. 1975, 21, 116-128
24. Bernardis, M.; Carvoli, G.; Delogu, P. AIChE J. 1989, 35, 314-317
25. Pazuki, G. R.; Pahlevanzadeh, H.; Ahooei, A. M. Fluid Phase Equilib. 2006, 242, 57-64
26. Chen, C. C.; Evans, L. B. AIChE J. 1986, 32, 444-454
27. Austgen, D. M.; Rochelle, G. T.; Peng, X.; Chen, C. C. Ind. Eng. Chem. Res. 1989, 28, 1060-1073
28. Liu, Y. D.; Zhang, L. Z.; Watanasiri, S. Ind. Eng. Chem. Res. 1999, 38, 2080-2090
29. Mishima, K.; Arai, Y.; Watanabe, M.; Nishino, C. Fluid Phase Equilib. 1989, 46, 103-112
30. Nishida, N.; Ohba, M.; Arai, Y. Fluid Phase Equilib. 1980, 4, 303-307
31. Moorthi, K.; Ksiazczak, A. Fluid Phase Equilib. 1991, 69, 171-191
32. Wertheim, M. S. J. Stat. Phys. 1984, 35, 19-34
33. Wertheim, M. S. J. Stat. Phys. 1984, 35, 35-47
34. Wertheim, M. S. J. Stat. Phys. 1986, 42, 459-476
35. Wertheim, M. S. J. Stat. Phys. 1986, 42, 477-492
36. Chapman, W. G.; Gubbins, K. E.; Jackson, G.; Radosz, M. Fluid Phase Equilib. 1989, 52, 31-38
37. Chapman, W. G.; Gubbins, K. E.; Jackson, G.; Radosz, M. Ind. Eng. Chem. Res. 1990, 29, 1709-1721
38. Müller, E. A.; Gubbins, K. E. Ind. Eng. Chem. Res. 2001, 40, 2193-2211
39. Paricaud, P.; Galindo, A.; Jackson, G. Fluid Phase Equilib. 2002, 194, 87-96
40. Tan, S. P.; Adidharma, H.; Radosz, M. Ind. Eng. Chem. Res. 2008, 47, 8063-8082
41. Gil-Villegas, A.; Galindo, A.; Whitehead, P. J.; Mills, S. J.; Jackson, G.; Burgess, A. N. J. Chem. Phys. 1997, 106, 4168-4186
42. Galindo, A.; Davies, L. A.; Gil-Villegas, A.; Jackson, G. Mol. Phys. 1998, 93, 241-252
43. Mac Dowell, N.; Llovell, F.; Adjiman, C. S.; Jackson, G.; Galindo, A. Ind. Eng. Chem. Res. 2010, 49, 1883-1899
44. Huang, S. H.; Radosz, M. Ind. Eng. Chem. Res. 1990, 29, 2284-2294
45. Gross, J.; Sadowski, G. Ind. Eng. Chem. Res. 2002, 41, 5510-5515
46. Kaarsholm, M.; Derawi, S. O.; Michelsen, M. L.; Kontogeorgis, G. M. Ind. Eng. Chem. Res. 2005, 44, 4406-4413
47. Kontogeorgis, G. M.; Voutsas, E. C.; Yakoumis, I. V.; Tassios, D. P. Ind. Eng. Chem. Res. 1996, 35, 4310-4318
48. Gros, H. P.; Bottini, S.; Brignole, E. A. Fluid Phase Equilib. 1996, 116, 537-544
49. Sánchez, F. A.; Mohammadi, A. H.; Andreatta, A.; Pereda, S.; Brignole, E.; Richon, D. Ind. Eng. Chem. Res. 2009, 48, 7705-7712
50. Sánchez, F. A.; Soria, T. M.; Pereda, S.; Mohammadi, A. H.; Richon, D.; Brignole, E. A. Ind. Eng. Chem. Res. 2010, 49, 7085-7092
51. Funke, H.; Wetzel, M.; Heintz, A. Pure Appl. Chem. 1989, 61, 1429-1439
52. 2 capture, transport and storage, 2009; available from www.energy.sintef.no/arr/CO 2-2009/Presentations/A6-1.pdf.
53. Alstom. Mod. Power Syst. 2006, 26, 17-18
54. Peltier, R. Power, 2008; available from www.powermag.com/coal/86.html.
55. Clark, G. N. I.; Haslam, A. J.; Galindo, A.; Jackson, G. Mol. Phys. 2006, 104, 3561-3581
56. Goppert, U.; Maurer, G. Fluid Phase Equilib. 1988, 41, 153-185
57. Fletcher, D. A.; McMeeking, R. F.; Parkin, D. J. Chem. Inf. Comput. Sci. 1996, 36 (4) 746-749
58. Davies, L. A.; Gil-Villegas, A.; Jackson, G. Int. J. Thermophys. 1998, 19, 675-686
59. Davies, L. A.; Gil-Villegas, A.; Jackson, G. J. Chem. Phys. 1999, 111, 8659-8665
60. Lafitte, T.; Bessieres, D.; Pineiro, M. M.; Daridon, J. L. J. Chem. Phys. 2006, 124 024509-16
61. Lafitte, T.; Apostolakou, A.; Avendano, C.; Galindo, A.; Adjiman, C. S.; Müller, E. A.; Jackson, G. J. Chem. Phys., submitted.
62. Jackson, G.; Chapman, W. G.; Gubbins, K. E. Mol. Phys. 1988, 65, 1-31
63. Chapman, W. G.; Jackson, G.; Gubbins, K. E. Mol. Phys. 1988, 65, 1057-1079
64. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes in Fortran, 2 nd ed.; Cambridge University Press: Cambridge, 1992.
65. www.psenterprise.com, "gPROMS v 3.1.5", 2007, http://www.psenterprise.com/, gPROMS v 3.1.5.
66. Gloor, G. J.; Jackson, G.; Blas, F. J.; del Rio, E. M.; de Miguel, E. J. Chem. Phys. 2004, 121, 12740-12759
67. Gloor, G. J.; Jackson, G.; Blas, F. J.; del Rio, E. M.; de Miguel, E. J. Phys. Chem. C 2007, 111, 15513-15522
68. Llovell, F.; Galindo, A.; Blas, F. J.; Jackson, G. J. Chem. Phys. 2010, 133, 024704
69. Kiselev, S. B.; Sengers, J. V. Int. J. Thermophys. 1993, 14, 1-32
70. Salvino, L. W.; White, J. A. J. Chem. Phys. 1992, 96, 4559-4568
71. White, J. A.; Zhang, S. J. Chem. Phys. 1993, 99, 2012-2019
72. McCabe, C.; Kiselev, S. B. Fluid Phase Equilib. 2004, 219, 3-9
73. Sun, L. X.; Zhao, H. G.; Kiselev, S. B.; McCabe, C. J. Phys. Chem. B 2005, 109, 9047-9058
74. Llovell, F.; Pamies, J. C.; Vega, L. F. J. Chem. Phys. 2004, 121, 10715-10724
75. Llovell, F.; Vega, L. F. J. Phys. Chem. B 2006, 110, 1350-1362
76. Thompson, H.; Wasse, J. C.; Skipper, N. T.; Howard, C. A.; Bowron, D. T.; Soper, A. K. J. Phys.: Condens. Matter 2004, 16, 5639-5652
77. Okotrub, A. V.; Bulusheva, L. G.; Mazalov, L. N. J. Struct. Chem. 1996, 37, 621-625
78. Cleeton, C. E.; Williams, N. H. Phys. Rev. 1934, 45, 234-237
79. dos Ramos, M. C. Phase equilibria of complex mixtures involving supercritical carbon dioxide, water, polymers and surfactants using the SAFT equation of state. Ph.D. Thesis, Universidad de Huelva, 2006.
80. dos Ramos, M. C.; Docherty, H.; Blas, F. J.; Galindo, A. Fluid Phase Equilib. 2009, 276, 116-126
81. Jackson, G.; Gubbins, K. E. Pure Appl. Chem. 1989, 61, 1021-1026
82. McCabe, C.; Jackson, G. Phys. Chem. Chem. Phys. 1999, 1, 2057-2064
83. McCabe, C.; Galindo, A.; Gil-Villegas, A.; Jackson, G. Int. J. Thermophys. 1998, 19, 1511-1522
84. Filipe, E. J. M.; Gomes de Azevedo, E. J. S.; Martins, L. F. G.; Soares, V. A. M.; Calado, J. C. G.; McCabe, C.; Jackson, G. J. Phys. Chem. B 2000, 104, 1315-1321
85. Filipe, E. J. M.; Martins, L. F. G.; Calado, J. C. G.; McCabe, C.; Jackson, G. J. Phys. Chem. B 2000, 104, 1322-1325
86. McCabe, C.; Galindo, A.; Garcia-Lisbona, M. N.; Jackson, G. Ind. Eng. Chem. Res. 2001, 40, 3835-3842
87. Paricaud, P.; Galindo, A.; Jackson, G. Ind. Eng. Chem. Res. 2004, 43, 6871-6889
88. Galindo, A.; Blas, F. J. J. Phys. Chem. B 2002, 106, 4503-4515
89. Blas, F. J.; Galindo, A. Fluid Phase Equilib. 2002, 194-197, 501-509
90. dos Ramos, M. C.; Blas, F. J.; Galindo, A. Fluid Phase Equilib. 2007, 261, 359-365
91. dos Ramos, M. C.; Blas, F. J.; Galindo, A. J. Phys. Chem. C 2007, 111, 15924-15934
92. Nezbeda, I. J. Mol. Liq. 1997, 73/74, 317-336
93. Deguchi, H.; Kubota, Y.; Yaki, Y.; Mitani, I.; Imai, Y.; Tatsumi, M.; Watari, N.; Hirata, T.; Kameda, Y. Ind. Eng. Chem. Res. 2010, 49, 6-13
94. Jamróz, M. H.; Dobrowolski, J. C.; Borowiak, M. A. Vib. Spectrosc. 2000, 22, 157-161
95. Galindo, A.; Gil-Villegas, A.; Jackson, G.; Burgess, A. N. J. Phys. Chem. B 1999, 103, 10272-10281
96. Gil-Villegas, A.; Galindo, A.; Jackson, G. Mol. Phys. 2001, 99, 531-546
97. Chen, C. C.; Britt, H. I.; Boston, J. F.; Evans, L. B. AIChE J. 1982, 28, 588-596
98. Rowlinson, J. S.; Swinton, F. L. Liquids and Liquid Mixtures, 3 rd ed.; Butterworth-Heinemann Ltd.: London, 1982.
99. Prausnitz, J. M.; Lichtenthaler, R. N.; de Azevedo, E. G. Molecular Thermodynamics of Fluid Phase Equilibria; Prentice Hall: New York, 1998.
100. Smolen, T. M.; Manley, D. B.; Poling, B. E. J. Chem. Eng. Data 1991, 36, 202-208
101. Gillespie, P. C.; Wilding, W. V.; Wilson, G. M. AIChE Symp. Ser. 1987, 83, 97-127
102. Kakalis, N. M. P.; Kakhu, A. I.; Pantelides, C. C. Ind. Eng. Chem. Res. 2006, 45, 6056-6062
103. Felsing Ind. Eng. Chem. Ind. Ed. 1929, 21, 1269-1272
104. Bittrich, H. J. Wiss. Z. Tech. Hochsch. Chem. "Carl Schorlemmer" Leuna-Merseburg 1963, 5, 21-24
105. Krichevtsov, B. K.; Komarov, V. M. J. Appl. Chem. USSR 1970, 43, 104-106
106. Pouyet, B.; Gillet, R. C. R. Hebd. Seances Acad. Sci. 1964, 259, 2637-2639
107. Komarov, V. M.; Krichevtsov, B. K. J. Appl. Chem. USSR 1966, 39, 2655-2658
108. Stephenson, R. M. J. Chem. Eng. Data 1993, 38, 625-629
109. Valtz, A.; Chapoy, A.; Coquelet, C.; Paricaud, P.; Richon, D. Fluid Phase Equilib. 2004, 226, 333-344
110. Lemkowitz, S. M.; Goedegebuur, J.; van den Berg, P. J. J. Appl. Chem. Biotechnol. 1971, 21, 229-232
111. Lemkowitz, S. M.; Goedegebuur, J.; van den Berg, P. J. J. Appl. Chem. Biotechnol. 1972, 22, 727-737
112. Lemkowitz, S. M.; Cooker, M. G. R. T.; van den Berg, P. J. J. Appl. Chem. Biotechnol. 1973, 23, 63-76
113. Broers, J. N.; Lemkowitz, S. M.; van den Berg, P. J. J. Appl. Chem. Biotechnol. 1975, 25, 769-779
114. Lemkowitz, S. M.; Diepen, G. A. M.; van den Berg, P. J. J. Appl. Chem. Biotechnol. 1977, 27, 327-334
115. Lemkowitz, S. M.; Vet, E.; van den Berg, P. J. J. Appl. Chem. Biotechnol. 1977, 27, 335-348
116. Lemkowitz, S. M.; Verbrugge, P.; van den Berg, P. J. J. Appl. Chem. Biotechnol. 1977, 27, 349-353
117. Kassenbrood, P. J. C. The urea stripping process: the technical manufacture of urea, with carbon dioxide as both reactant and as stripping gas. Proceedings of the fourth European Symposium of Chemical Reaction Engineering held at Brussels, September 11; Pergamon Press: Oxford, 1968.
118. Wendland, M.; Hasse, H.; Maurer, G. J. Supercrit. Fluids 1993, 6, 211-222
119. Bourne, R. A.; Stevens, J. G.; Ke, J.; Poliakoff, M. Chem. Commun. 2007, 4632-4634
120. Jessop, P. G.; Subramaniam, B. Chem. Rev. 2007, 107, 2666-2694
121. Hallett, J. P.; Ford, J. W.; Jones, R. S.; Pollet, P.; Thomas, C. A.; Liotta, C. L.; Eckert, C. A. Ind. Eng. Chem. Res. 2008, 47, 2585-2589
122. Pollet, P.; Hart, R. J.; Eckert, C. A.; Liotta, C. L. Acc. Chem. Res. 2010, 43, 1237 - 1245
123. Sear, R. P.; Jackson, G. Mol. Phys. 1994, 81, 801-811
124. Sear, R. P.; Jackson, G. Phys. Rev. E 1994, 50, 386-394
125. Sear, R. P.; Jackson, G. Mol. Phys. 1994, 82, 1033-1048
126. Sear, R. P.; Jackson, G. Mol. Phys. 1996, 87, 517-521
127. Sear, R. P.; Jackson, G. J. Chem. Phys. 1996, 105, 1113-1120