A computational study of the heats of reaction of substituted monoethanolamine with CO2

Journal of Physical Chemistry A

Volumn 115, Issue 3, 2011, Pages 342-350

  Xie, Hong Bin ^a,b   Johnson, J Karl ^a,b   Perry, Robert J ^c   Genovese, Sarah ^c   Wood, Benjamin R ^c  

^a University of Pittsburgh   (United States)

^b NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^c GE GLOBAL RESEARCH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; FORECASTING; ORGANIC ACIDS; STOICHIOMETRY;

AB INITIO METHOD; CARBAMIC ACID; CARBON POSITION; COMPUTATIONAL APPROACH; COMPUTATIONAL STUDIES; EFFECT OF SUBSTITUTION; ENERGY COST; EXOTHERMIC HEAT; HEAT OF REACTION; HEATS OF REACTION; LIQUID-PHASE REACTION; MONOETHANOLAMINE; POLARIZABLE CONTINUUM MODEL; QUANTITATIVE AGREEMENT; REACTION STOICHIOMETRY; RELATIVE BASICITY; SUBSTITUTION GROUPS;

ALKALINITY;

EID: 84962428670     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1081627     Document Type: Article

References (69)

1. Puxty, G.; Rowland, R.; Allport, A.; Yang, Q.; Bown, M.; Burns, R.; Maeder, M.; Attalla, M. Environ. Sci. Technol. 2009, 43, 6427-6433
2. CSIRO. The heat is on: The Future of Energy in Australia; Commonwealth Scientific and Industrial Research Organisation: Canberra, Australia, 2006.
3. Murphy, J. T.; Jones, A. P. DOE/NETL's Carbon Capture R&D Program for Existing Coal-Fired Power Plants, DOE/NETL-2009/1356, February 2009.
4. Rao, A. B.; Rubin, E. S. Environ. Sci. Technol. 2002, 36, 4467-4475
5. Singh, D.; Croiset, E.; Douglas, P. L.; Douglas, M. A. Energy Convers. Manage. 2003, 44, 3073-3091
6. Aaron, D.; Tsouris, C. Sep. Sci. Technol. 2005, 40, 321-348
7. Veltman, K.; Singh, B.; Hertwich, E. G. Environ. Sci. Technol. 2010, 44, 1496-1502
8. Schach, M. O.; Schneider, R.; Schramm, H.; Repke, J. U. Ind. Eng. Chem. Res. 2010, 49, 2363-2370
9. Pellegrini, G.; Strube, R.; Manfrida, G. Energy 2010, 35, 851-857
10. Korre, A.; Nie, Z. G.; Durucan, S. Int. J. Greenhouse Gas Control 2010, 4, 289-300
11. MacDowell, 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
12. Al-Juaied, M.; Rochelle, G. T. Chem. Eng. Sci. 2006, 61, 3830-3837
13. Al-Juaied, M.; Rochelle, G. T. Ind. Eng. Chem. Res. 2006, 45, 2473-2482
14. Pacheco, M. A.; Kaganoi, S.; Rochelle, G. T. Chem. Eng. Sci. 2000, 55, 5125-5140
15. Oyenekan, B. A.; Rochelle, G. T. Ind. Eng. Chem. Res. 2006, 45, 2457-2464
16. Goff, G. S.; Rochelle, G. T. Ind. Eng. Chem. Res. 2004, 43, 6400-6408
17. Abu-Zahra, M. R. M.; Schneiders, L. H. J.; Niederer, J. P. M.; Feron, P. H. M.; Versteeg, G. F. Int. J. Greenhouse Gas Control 2007, 1, 37-46
18. Derks, P. W. J.; Hogendoorn, J. A.; Versteeg, G. F. J. Chem. Thermodyn. 2010, 42, 151-163
19. Hartono, A.; da Silva, E. F.; Svendsen, H. F. Chem. Eng. Sci. 2009, 64, 3205-3213
20. Kim, I.; Hoff, K. A.; Hessen, E. T.; Haug-Warberg, T.; Svendsen, H. F. Chem. Eng. Sci. 2009, 64, 2027-2038
21. Ciferno, J. P.; Fout, T. E.; Jones, A. P.; Murphy, J. T. Chem. Eng. Prog. 2009, 105, 33-41
22. Liu, Y. D.; Zhang, L. Z.; Watanasiri, S. Ind. Eng. Chem. Res. 1999, 38, 2080-2090
23. Veawab, A.; Tontiwachwuthikul, P.; Chakma, A. Ind. Eng. Chem. Res. 1999, 38, 3917-3924
24. Freguia, S.; Rochelle, G. T. AIChE J. 2003, 49, 1676-1686
25. Alie, C.; Backham, L.; Croiset, E.; Douglas, P. L. Energy Convers. Manage. 2005, 46, 475-487
26. Jassim, M. S.; Rochelle, G. T. Ind. Eng. Chem. Res. 2006, 45, 2465-2472
27. Idem, R.; Wilson, M.; Tontiwachwuthikul, P.; Chakma, A.; Veawab, A.; Aroonwilas, A.; Gelowitz, D. Ind. Eng. Chem. Res. 2006, 45, 2414-2420
28. McCann, N.; Maeder, M.; Attalla, M. Ind. Eng. Chem. Res. 2008, 47, 2002-2009
29. Abu-Zahra, M. R. M.; Niederer, J. P. M.; Feron, P. H. M.; Versteeg, G. F. Int. J. Greenhouse Gas Control 2007, 1, 135-142
30. Abu-Zahra, M. R. M.; Schneiders, L. H. J.; Niederer, J. P. M.; Feron, P. H. M.; Versteeg, G. F. Int. J. Greenhouse Gas Control 2007, 1, 37-46
31. Soosaiprakasam, I. R.; Veawab, A. Int. J. Greenhouse Gas Control 2008, 2, 553-562
32. Zhang, Y.; Chen, H.; Chen, C. C.; Plaza, J. M.; Dugas, R.; Rochelle, G. T. Ind. Eng. Chem. Res. 2009, 48, 9233-9246
33. Plaza, J. M.; Van Wagener, D.; Rochelle, G. T. Int. J. Greenhouse Gas Control 2010, 4, 161-166
34. Sartori, G.; Savage, D. W. Ind. Eng. Chem. Fundam. 1983, 22, 239-249
35. Oexmann, J.; Kather, A. Int. J. Greenhouse Gas Control 2010, 4, 36-43
36. Nguyen, T.; Hilliard, M.; Rochelle, G. T. Int. J. Greenhouse Gas Control 2010, 4, 707-715
37. Kittel, J.; Idem, R.; Gelowitz, D.; Tontiwachwuthikul, P.; Parrain, G.; Bonneau, A. Energy Procedia 2009, 1, 791-797
38. Teramoto, M.; Nakai, K.; Ohnishi, N.; Huang, Q. F.; Watari, T.; Matsuyama, H. Ind. Eng. Chem. Res. 1996, 35, 538-545
39. Khatri, R. A.; Chuang, S. S. C.; Soong, Y.; Gray, M. Ind. Eng. Chem. Res. 2005, 44, 3702-3708
40. Serna-Guerrero, R.; Daëna, E.; Sayari, A. Ind. Eng. Chem. Res. 2008, 47, 9406-9412
41. Harlick, P. J. E.; Sayari, A. Ind. Eng. Chem. Res. 2007, 46, 446-458
42. Hicks, J. C.; Drese, J. H.; Fauth, D. J.; Gray, M. L.; Qi, G. G.; Jones, C. W. J. Am. Chem. Soc. 2008, 130, 2902-2903
43. Vaidhyanathan, R.; Iremonger, S. S.; Dawson, K. W.; Shimizu, G. K. H. Chem. Commun. 2009, 5230-5232
44. Gray, M. L.; Soong, Y.; Champagne, K. J.; Pennline, H.; Baltrus, J. P.; Stevens, R. W.; Khatri, R.; Chuang, S. S. C.; Filburn, T. Fuel Process. Technol. 2005, 86, 1449-1455
45. Gurkan, B. E.; de la Fuente, J. C.; Mindrup, E. M.; Ficke, L. E.; Goodrich, B. F.; Price, E. A.; Schneider, W. F.; Brennecke, J. F. J. Am. Chem. Soc. 2010, 132, 2116
46. da Silva, E. F.; Svendsen, H. F. Ind. Eng. Chem. Res. 2004, 43, 3413-3418
47. Mindrup, E. M.; Schneider, W. F. Computational Comparison of Tethering Strategies for Amine Functionalised Ionic Liquids; ACS Symposium Series; American Chemical Society: Washington, DC, 2010; Vol. 27.
48. Chakraborty, A. K.; Bischoff, K. B.; Astarita, G.; Damewood, J. R., Jr. J. Am. Chem. Soc. 1988, 110, 6947-6954
49. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824
50. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165-169
51. Eichkorn, K.; Treutler, O.; Ohm, H.; Haser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283-289
52. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
53. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669-681
54. Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995-2001
55. Cances, E.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 1997, 107, 3032-3041
56. Mierts, S.; Scrocco, E.; Tomasi, J. J. Chem. Phys. 1981, 55, 117-125
57. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027-2094
58. Barone, V.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1997, 107, 3210-3221
59. Xie, H.-B.; Zhou, Y.; Zhang, Y.; Johnson, J. K. J. Phys. Chem. A 2010, 114, 11844-11852
60. Pliego, J. R.; Riveros, J. M. J. Phys. Chem. A 2001, 105, 7241-7247
61. Ding, F. Z.; Smith, J. M.; Wang, H. B. J. Org. Chem. 2009, 74, 2679-2691
62. Pliego, J. R.; Riveros, J. M. J. Phys. Chem. A 2002, 106, 7434-7439
63. Danckwerts, P. V. Chem. Eng. Sci. 1979, 34, 443-446
64. Caplow, M. J. Am. Chem. Soc. 1968, 90, 6795-6803
65. Arstad, B.; Blom, R.; Swang, O. J. Phys. Chem. A 2007, 111, 1222-1228
66. Kawata, M.; Ten-no, S.; Kato, S.; Hirata, F. Chem. Phys. 1996, 203, 53-67
67. Kim, I.; Svendsen, H. F. Ind. Eng. Chem. Res. 2007, 46, 5803-5809
68. Jou, F.-Y.; Mather, A. E.; Otto, F. D. Can. J. Chem. Eng. 1995, 73, 140-147
69. Suresh, C. H.; Koga, N. J. Am. Chem. Soc. 2002, 124, 1790-1797