The effect of grafted amine group on the adsorption of CO 2 in MCM-41: A molecular simulation

Catalysis Today

Volumn 194, Issue 1, 2012, Pages 53-59

  Zhu, Yujun ^a   Zhou, Jianhai ^a   Hu, Jun ^a   Liu, Honglai ^a  

^a EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

CO 2 adsorption; GCMC simulation; Grafted amine group; MCM 41; Weak chemical interaction

Indexed keywords

ADSORPTION MECHANISM; ADSORPTION QUANTITY; ADSORPTION SELECTIVITY; AMINE GROUPS; CHEMICAL INTERACTIONS; GCMC SIMULATION; GRAND CANONICAL MONTE CARLO; MCM-41; MOLECULAR SIMULATIONS; PHYSICAL INTERACTIONS;

ADSORPTION; GRAFTING (CHEMICAL); MESOPOROUS MATERIALS; MOLECULAR STRUCTURE; ORGANIC COMPOUNDS;

CARBON DIOXIDE;

EID: 84868212586     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2012.02.022     Document Type: Conference Paper

References (19)

1. C.T. Kresge, M.E. Leonowicz, W.J. Roth, J.C. Vartuli, and J.S. Beck Ordered mesoporous molecular sieves synthesized by a liquid-crystal template mechanism Nature 359 1992 710 712
2. 2-containing gas mixtures over amine-bearing pore-expanded MCM-41 silica: application for gas purification Ind. Eng. Chem. Res. 49 1 2010 359 365
3. O. Leal, C. Bolévar, C. Ovalles, J.J. García, and Y. Espidel Reversible adsorption of carbon dioxide on amine surface-bonded silica gel Inorg. Chim. Acta 240 1995 183 189
4. H.Y. Huang, R.T. Yang, D. Chinn, and C.L. Munson Amine-grafted MCM-48 and silica xerogel as superior sorbents for acidic gas removal from natural gas Ind. Eng. Chem. Res. 42 12 2003 2427 2433
5. 2 chemisorption J. Porous Mater. 17 2010 475 484
6. N. Hiyoshi, K. Yogo, and T. Yashima Adsorption of carbon dioxide on amine modified SBA-15 in the presence of water vapor Chem. Lett. 33 2004 510 511
7. 2 adsorption over a wide range of conditions Adsorption 15 2009 318 328
8. 2 and flue gas in a mimetic MCM-41 J. Phys. Chem. C 112 2008 11295 11300
9. B. Coasne, F. Di Renzo, A. Galarneau, and R.J.M. Pellenq Adsorption of simple fluid on silica surface and nanopore: effect of surface chemistry and pore shape Langmuir 24 2008 7285 7293
10. Y.F. He, and N.A. Seaton Experimental and computer simulation studies of the adsorption of ethane, carbon dioxide, and their binary mixtures in MCM-41 Langmuir 19 2003 10132 10138
11. A. Ghoufi, D. Morineau, R. Lefort, and P. Malfreyt Toward a coarse graining/all atoms force field (CG/AA) from a multiscale optimization method: an application to the MCM-41 mesoporous silicates J. Chem. Theory Comput. 6 10 2010 3212 3222
12. 2 separation properties of MCM-41: a grand-canonical monte carlo simulation study J. Phys. Chem. C 114 2010 18538 18547
13. M.L. Connolly Solvent-accessible surfaces of proteins and nucleic acids Science 221 1983 709 713
14. J.J. Potoff, and J.I. Siepmann Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen AIChE J. 47 2001 1676 1682
15. S.L. Mayo, B.D. Olafson, and W.A. Goddard DREIDING: a generic force field for molecular simulations J. Phys. Chem. 94 26 1990 8897 8909
16. Accelrys, Inc. Materials Studio, 4.3 V. 2008 Accelrys Inc. San Diego, CA
17. R.G. Parr, and W.T. Yang Density-Functional Theory of Atoms and Molecules 1994 Oxford University Press Oxford
18. P.P. John, B. Kieron, and E. Matthias Generalized gradient approximation made simple Phys. Rev. Lett. 77 1996 3865 3868
19. Q.Y. Yang, and C.L. Zhong Molecular simulation study of the stepped behaviors of gas adsorption in two-dimensional covalent organic frameworks Langmuir 25 2009 2302 2308