Molecular dynamics simulations of breathing MOFs: Structural transformations of MIL-53(Cr) upon thermal activation and CO2 adsorption

Angewandte Chemie - International Edition

Volumn 47, Issue 44, 2008, Pages 8487-8491

  Salles, Fabrice ^a   Ghoufi, Aziz ^a   Maurin, Guillaume ^a   Bell, Robert G ^b   Mellot Draznieks, Caroline ^b   Férey, Gérard ^c  

^a UNIVERSITÉ DE MONTPELLIER   (France)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

^c LABORATOIRE DES SCIENCES DU CLIMAT ET DE L ENVIRONNEMENT   (France)

Author keywords

Carbon dioxide; Metal organic frameworks; Molecular dynamics; Molecular modeling

Indexed keywords

CARBON DIOXIDE; CHROMIUM COMPOUNDS; CRYSTALLINE MATERIALS; MOLECULAR MODELING; ORGANOMETALLICS;

CO2 ADSORPTION; FORCE FIELDS; GUEST MOLECULES; METAL ORGANIC FRAMEWORK; MOLECULAR DYNAMICS SIMULATIONS; STRUCTURAL TRANSFORMATION; SWITCHING MECHANISM; THERMAL ACTIVATION;

MOLECULAR DYNAMICS;

EID: 54249092325     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200803067     Document Type: Article

References (43)

1. G. Férey, Chem. Soc. Rev. 2008, 37, 191-214.
2. S. Kitagawa, K. Uemura, Chem. Soc. Rev. 2005, 34, 109-119.
3. P. Horacajada, C. Serre, G. Maurin, N. Ramsahye, F. Balas, M. Vallet-Regi, M. Sebban, F. Taulelle, G. Férey, J. Am. Chem. Soc. 2008, 130, 6774-6780.
4. K. S. Walton, A. R. Millward, D. Dubbeldam, H. Frost, J. J. Low, O. M. Yaghi, R. Q. Snurr, J. Am. Chem. Soc. 2008, 130, 406-407.
5. C. Serre, S. Bourrelly, A. Vimont, N. A. Ramsahye, G. Maurin, P. L. Llewellyn, M. Daturi, Y. Filinchuk, O. Leynaud, P. Barnes, G. Férey, Adv. Mater. 2007, 19, 2246-2251.
6. S. Bourrelly, P. L. Llewellyn, C. Serre, F. Millange, T. Loiseau, G. Férey, J. Am. Chem. Soc. 2005, 127, 13519-13521.
7. K. Sebi, Phys. Chem. Chem. Phys. 2002, 4, 1968-1971.
8. K. Uemura, S. Kitagawa, K. Fukui, K. Saito, J. Am. Chem. Soc. 2004, 126, 3817-3828.
9. R. Kitaura, K. Fujimoto, S-I. Noro, M. Kondo, S. Kitagawa, Angew. Chem. 2002, 114, 141-143;
10. Angew. Chem. Int. Ed. 2002, 41, 133-135.
11. J-P. Zhang, X-M. Chen, J. Am. Chem. Soc. 2008, 130, 6010-6017.
12. C. Mellot-Draznieks, C. Serre, S. Surblé, N. Audebrand, G. Férey, J. Am. Chem. Soc. 2005, 127, 16273-16278;
13. C. Serre, C. Mellot-Draznieks, S. Surblé, N. Audebrand, Y. Filinchuk, G. Férey, Science 2007, 315, 1828-1831.
14. T. Ziegler, Chem. Rev. 1991, 91, 651-667.
15. K. Barthelet, J. Marrot, D. Riou, G. Férey, Chem. Commun. 2004, 520-521.
16. D. Dubbeldam, H. Frost, K. S. Walton, R. Q. Snurr, Fluid Phase Equilibria 2007, 261, 152-161.
17. Q. Y. Yang, C. L. Zhong, J. Phys. Chem. B 2006, 110, 17776-17783.
18. N. Rosenbach, Jr., H. Jobic, A. Ghoufi, F. Salles, G. Maurin, S. Bourrelly, P. L. Llewellyn, T. Devic, C. Serre, G. Férey, Angew. Chem. 2008, 120, 6713-6717;
19. Angew. Chem. Int. Ed. 2008, 47, 6611-6615.
20. F. Salles, H. Jobic, G. Maurin, M. M. Koza, P. L. Llewellyn, T. Devic, C. Serre, G. Férey, Phys. Rev. Lett. 2008, 100, 245901.
21. A. I. Skoulidas, D. S. Sholl, J. Phys. Chem. B 2005, 109, 15760-15768.
22. Q. Yang, C. Zhong, J. Phys. Chem. B 2005, 109, 11862-11864.
23. N. Ramsahye, G. Maurin, S. Bourrelly, P. Llewellyn, T. Loiseau, G. Férey, Phys. Chem. Chem. Phys. 2007, 9, 1059-1063.
24. H. Frost, T. Düren, R. Q. Snurr, J. Phys. Chem. B 2006, 110, 9565-9570.
25. D. S. Coombes, R. G. Bell, C. Mellot-Draznieks, N. A. Ramsahye, G. Maurin, Stud. Surf. Sci. Catal. 2007, 170, 918-925.
26. N. A. Ramsahye, G. Maurin, S. Bourrelly, P. L. Llewellyn, T. Loiseau, C. Serre, G. Férey, Chem. Commun. 2007, 3261-3263.
27. J. A. Greathouse, M. D. Allendorf, J. Am. Chem. Soc. 2006, 128, 10678-10679.
28. J. A. Greathouse, M. D. Allendorf, J. Phys. Chem. C 2008, 112, 5795-5802.
29. D. Dubbeldam, K. S. Walton, D. E. Ellis, R. Q. Snurr, Angew. Chem. 2007, 119, 4580-4583;
30. Angew. Chem. Int. Ed. 2007, 46, 4496-4499.
31. M. Tafipolsky, S. Amirjalayer, R. Schmid, J. Comput. Chem. 2007, 28, 1169-1176.
32. S. Amirjalayer, M. Tafipolsky, R. Schmid, Angew. Chem. 2007, 119, 467-470;
33. Angew. Chem. Int. Ed. 2007, 46, 463-466.
34. C. Serre, F. Millange, C. Thouvenot, M. Noguès, G. Marsolier, D. Louër, G. Férey, J. Am. Chem. Soc. 2002, 124, 13519-13526.
35. D. S. Coombes, R. G. Bell, S. Bourrelly, P. L. Llewellyn, C. Mellot-Draznieks, submitted.
36. A. Vimont, A. Travert, P. Bazin, J. C. Lavalley, M. Daturi, C. Serre, G. Férey, S. Bourelly, P. L. Llewellyn, Chem. Commun. 2007, 3291-3293.
37. P. Dauber-Osguthorpe, V. A Roberts, D. J. Osguthorpe, J. Wolff, M. Genets, A. T. Hagler, Proteins Struct. Funct. Genet. 1988, 4, 31-47.
38. M. Parrinello, A. Rahman, Phys. Rev. Lett. 1980, 45, 1196-1199.
39. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, J. R. Haak, J. Chem. Phys. 1984, 81, 3684-3689.
40. D. Frenkel, B. Schmit, Understanding Molecular Simulation: From Algorithms to Applications, Academic Press, New York, 2002 (Computational Science Series Vol. 1).
41. P. L. Llewellyn, G. Maurin, T. Devic, S. Loera-Serna, C. Serre, S. Bourrelly, P. Horcajada, Y. Filinchuk, G. Férey, J. Am. Chem. Soc. 2008, 130, 12808-12814.
42. J. G. Harris, K. H. Yung, J. Phys. Chem. 1995, 99, 12021-12024.
43. N. A. Ramsahye, G. Maurin, S. Bourrelly, P. L. Llewellyn, C. Serre, T. Loiseau, T. Devic, G. Férey, J. Phys. Chem. C 2008, 112, 514-520.