Computational chemistry study of reactions, equilibrium and kinetics of chemical CO2 absorption

International Journal of Greenhouse Gas Control

Volumn 1, Issue 2, 2007, Pages 151-157

  da Silva, Eirik F ^a,b   Svendsen, Hallvard F ^a  

^a NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

^b SINTEF MATERIALS AND CHEMISTRY   (Norway)

Author keywords

CO2 absorption; Computational chemistry; Reaction mechanism; Solvents

Indexed keywords

AMINES; CARBON DIOXIDE; CHEMICAL BONDS; QUANTUM THEORY; REACTION KINETICS; SOLVATION;

CARBAMATE; COMPUTATIONAL CHEMISTRY; SOLVENT EFFECTS;

GAS ABSORPTION;

ABSORPTION; BICARBONATE; CARBAMATE; CARBON DIOXIDE; QUANTUM MECHANICS; REACTION KINETICS; SOLVENT;

EID: 34250722227     PISSN: 17505836     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1750-5836(07)00022-9     Document Type: Article

References (24)

1. Caplow M. Kinetics of carbamate formation and breakdown. J. Am. Chem. Soc. 90 (1968) 6795-6803
2. Cramer C.C. Essentials of Computational Chemistry (2002), John Wiley & Sons, UK
3. Crooks J.E., and Donnellan J.P. Kinetics and mechanism of the reaction between carbon dioxide and amines in aqueous solution. J. Chem. Soc. Perkins Trans. II (1989) 331-333
4. da Silva E.F. Comparison of quantum mechanical and experimental gas phase basicities of amines and alcohols. J. Phys. Chem. A 109 (2005) 1603-1607
5. a values of amines using ab initio methods and free energy perturbations. Ind. Eng. Chem. Res. 42 (2003) 4414-4421
6. 2 and alkanolamines. Ind. Eng. Chem. Res. 43 (2004) 3413-3418
7. da Silva E.F., and Svendsen H.F. Study of the carbamate stability of amines using ab initio methods and free-energy perturbations. Ind. Eng. Chem. Res. 45 (2006) 2497-2504
8. Donaldsen T.L., and Nguyen Y.N. Carbon dioxide reaction kinetics and transport in aqueous amine membranes. Ind. Eng. Chem. Fundam. 19 (1980) 260-266
9. East A.L.L., Smith B.J., and Radom L. Entropies and free energies of protonation and proton-transfer reactions. J. Am. Chem. Soc. 119 (1997) 9014-9020
10. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery Jr. J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Andres J.L., Gonzalez C., Head-Gordon M., Replogle E.S., and Pople J.A. Gaussian 98, Revision A. 9 (1998), Gaussian, Inc., Pittsburgh, PA
11. Hoff, K.A., 2003. Unpublished results from work at department of Chemical engineering. The Norwegian University of Science and Engineering.
12. Jørgensen E., and Faurholt C. Reactions between carbon dioxide and amino alcohols. Acta Chem. Scand. 8 (1954) 1141-1144
13. Li J., Zhu T., Hawkins G.D., Winget P., Daniel A., Liotard D.A., Cramer C.J., and Truhlar D.G. Extension of the platform of applicability of the SM5.42R universal solvation model. Theor. Chem. Acc. 103 (1999) 9-63
14. Nguyen M.T., Raspoet G., Vanquickenborn L.G., and Van Duijnen P.T. How many water molecules are actively involved in the neutral hydration of carbon dioxide. J. Phys. Chem. 101 (1997) 7379-7388
15. Ohno K., Inoue Y., Yoshida H., and Matsuura E. Reaction of aqueous 2-(N-methylamino)ethanol solutions with carbon dioxide. Chemical species and their conformations studied by vibrational spectroscopy and ab initio theories. J. Phys. Chem. A 103 (1999) 4283-4292
16. Orozco M., and Luque J.F. Theoretical methods for the description of the solvent effect in biomolecular systems. Chem. Rev. 100 (2000) 4187-4225
17. Pearson R.G. Ionization potentials and electron affinities in aqueous solution. J. Am. Chem. Soc. 108 (1986) 6109-6114
18. Perrin D.D. Supplement 1972. Dissociation Constants of Organic Bases in Aqueous Solution (1965), Butterworths, London
19. 2 and water. Trans. Faraday Soc. 59 (1963) 386-395
20. Smith B.J., and Radom L. Assigning absolute values to proton affinities: a differentiation between competing scales. J. Am. Chem. Soc. 115 (1993) 4885-4888
21. Smith D.R., and Quinn J.A. The prediction of facilitation factors for reaction augmented membrane transport. AIChE J. 25 (1979) 197-200
22. Spartan 04 Wavefunction Inc. 18401 Von Karman Avenue, Suite 370, Irvine, CA 92612.
23. 2 and alkanolamines both in aqueous and non-aqueous solution. An Overview. Chem. Eng. Commun. 144 (1996) 113-158
24. Xidos, J.D., Li, J., Zhu, T., Hawkins, G.D., Thompson, J.D., Chuang, Y.-Y., Fast, P.L., Liotard, D.A., Rinaldi, D., Cramer, C.J., Truhlar, D.G, 2002. Gamesol-version 3.1. University of Minnesota, Minneapolis, based on the General Atomic and Molecular Electronic Structure System (GAMESS) as described in Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Matsunaga, N., Nguyen, K.A., Su, S.J., Windus, T.L., Dupuis, M., Montgomery, J.A., 1993. J. Comp. Chem., 14, 1347.