Understanding CO 2 capture in amine-functionalized MCM-41 by molecular simulation

Journal of Physical Chemistry C

Volumn 116, Issue 4, 2012, Pages 3017-3024

  Builes, Santiago ^a   Vega, Lourdes F ^a,b  

^a CSIC   (Spain)

^b Air Products Group   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBENT MATERIALS; ADSORPTION CAPABILITY; ADSORPTION PROCESS; ADSORPTION SPACE; AMORPHOUS SILICA; CARBON CAPTURE; COMPLEMENTARY METHODS; EXPERIMENTAL DATA; FUNCTIONALIZATIONS; FUNCTIONALIZED MATERIALS; GRAFTING SITES; GRAND CANONICAL MONTE CARLO SIMULATION; LOW PRESSURES; MOLECULAR SIMULATIONS; MONTE CARLO SIMULATION; ORGANIC GROUP; OVERALL EFFICIENCY; REALISTIC MODEL; SELECTION SCHEME; SILICA MATERIAL; SIMULATION METHODOLOGY; SOLID SILICA; UNDERLYING MECHANISM;

ADSORBENTS; ADSORPTION ISOTHERMS; CHEMISORPTION; COMPUTER SIMULATION; GRAFTING (CHEMICAL); MOLECULAR STRUCTURE; MONTE CARLO METHODS; ORGANIC COMPOUNDS; PHYSISORPTION; SILICA;

CARBON DIOXIDE;

EID: 84856521480     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp210494f     Document Type: Review

References (34)

1. Veltman, K.; Singh, B.; Hertwich, E. G. Environ. Sci. Technol. 2010, 44, 1496
2. Lepaumier, H.; Picq, D.; Carrette, P.-L. Ind. Eng. Chem. Res. 2009, 48, 9061
3. Sayari, A.; Belmabkhout, Y. J. Am. Chem. Soc. 2010, 132, 6312
4. Hoffmann, F.; Cornelius, M.; Morell, J.; Fröba, M. Angew. Chem., Int. Ed. 2006, 45, 3216
5. Fryxell, G. E. Inorg. Chem. Commun. 2006, 9, 1141
6. Hoffmann, F.; Fröba, M. In The Supramolecular Chemistry of Organic-Inorganic Hybrid Materials; Rurack, K.; Marínez- Máñez, R., Eds.; Wiley-VCH: Hoboken, NJ, 2006; Vol. 45, p 5924.
7. Leal, O.; Bolívar, C.; Ovalles, C.; García, J. J.; Espidel, Y. Inorg. Chim. Acta 1995, 240, 183
8. Huang, H. Y.; Yang, R. T.; Chinn, D.; Munson, C. L. Ind. Eng. Chem. Res. 2002, 42, 2427
9. Knowles, G. P.; Graham, J. V.; Delaney, S. W.; Chaffee, A. L. Fuel Process. Technol. 2005, 86, 1435
10. Knöfel, C.; Descarpentries, J.; Benzaouia, A.; Zelenák, V.; Mornet, S.; Llewellyn, P. L.; Hornebecq, V. Microporous Mesoporous Mater. 2007, 99, 79
11. Knöfel, C.; Martin, C. l.; Hornebecq, V.; Llewellyn, P. L. J. Phys. Chem. C 2009, 113, 21726
12. Serna-Guerrero, R.; Belmabkhout, Y.; Sayari, A. Chem. Eng. J. 2010, 161, 173
13. Bacsik, Z.; Atluri, R.; Garcia-Bennett, A. E.; Hedin, N. Langmuir 2010, 26, 10013
14. Chaffee, A. L. Fuel Process. Technol. 2005, 86, 1473
15. Schumacher, C.; Gonzalez, J.; Pérez-Mendoza, M.; Wright, P. A.; Seaton, N. A. Ind. Eng. Chem. Res. 2006, 45, 5586
16. Williams, J. J.; Wiersum, A. D.; Seaton, N. A.; Düren, T. J. Phys. Chem. C 2010, 114, 18538
17. Ho, L. N.; Perez Pellitero, J.; Porcheron, F.; Pellenq, R. J. M. Langmuir 2011, 27, 8187
18. Coasne, B. J. Chem. Phys. 2004, 120, 2913
19. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024
20. Materials Studio; Accelrys: San Diego, CA, 2003.
21. Düren, T.; Millange, F.; Férey, G.; Walton, K. S.; Snurr, R. Q. J. Phys. Chem. C 2007, 111, 15350
22. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 4508
23. Martin, M. G.; Frischknecht, A. L. Mol. Phys. 2006, 104, 2439
24. Blas, F. J.; Vega, L. F. Mol. Phys. 1997, 92, 135
25. Builes, S.; Roussel, T.; Vega, L. F. AIChE J. 2011, 57, 962
26. Snurr, R. Q.; Bell, A. T.; Theodorou, D. N. J. Phys. Chem. 1993, 97, 13742
27. Frenkel, D.; Smit, B. Understanding Molecular Simulation: From Algorithms to Applications; Academic Press: San Diego, 2002.
28. Duque, D.; Vega, L. F. J. Chem. Phys. 2004, 121, 8611
29. Harris, J. G.; Yung, K. H. J. Phys. Chem. 1995, 99, 12021
30. Potoff, J. J.; Siepmann, J. I. AIChE J. 2001, 47, 1676
31. Brodka, A.; Zerda, T. W. J. Chem. Phys. 1996, 104, 6319
32. Schumacher, C.; Gonzalez, J.; Wright, P. A.; Seaton, N. A. J. Phys. Chem. B 2005, 110, 319
33. Frierson, M. R.; Allinger, N. L. J. Phys. Org. Chem. 1989, 2, 573
34. Dacquin, J.-P.; Cross, H. E.; Brown, D. R.; Düren, T.; Williams, J. J.; Lee, A. F.; Wilson, K. Green Chem. 2010, 12, 1383