Hybrid monte carlo simulations combined with a phase mixture model to predict the structural transitions of a porous Metal-organic framework material upon adsorption of guest molecules

Journal of Physical Chemistry C

Volumn 114, Issue 14, 2010, Pages 6496-6502

  Ghoufi, A ^a,b   Maurin, G ^a  

^a UNIVERSITÉ DE MONTPELLIER   (France)

^b UNIVERSITÉ DE RENNES 1   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMIUM COMPOUNDS; CRYSTALLINE MATERIALS; INTELLIGENT SYSTEMS; MIXTURES; MOLECULAR DYNAMICS; ORGANIC POLYMERS; ORGANOMETALLICS; OSMOSIS;

ADSORPTION BEHAVIOR; GENERAL EXPRESSION; GRAND CANONICAL MONTE CARLO; HYBRID MONTE CARLO SIMULATIONS; METAL ORGANIC FRAMEWORK; MONTE CARLO APPROACH; PARTITION FUNCTIONS; STRUCTURAL TRANSITIONS;

MONTE CARLO METHODS;

EID: 77951061004     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp911484g     Document Type: Article

References (33)

1. Férey, G. Chem. Soc. Rev. 2008, 37, 191
2. Maspoch, D.; Ruiz-Molina, D.; Wurst, K.; Domingo, N.; Cavallini, M.; Biscarini, F.; Tejada, J.; Rovira, C.; Veciana, J. Nat. Mater. 2003, 2, 190
3. Kitagawa, S.; Kitaura, R.; Noro, S. Angew. Chem., Int. Ed. 2004, 43, 2334
4. Horcajada, P.; Serre, C.; Maurin, G.; Ramsahye, N.; Balas, F.; Vallet-Reghi, M.; Sebban, M.; Taulelle, F.; Férey, G. J. Am. Chem. Soc. 2008, 130, 6774
5. Serre, C.; Millange, F.; Thouvenot, C.; Noguès, M.; Marsolier, G.; Louër, D.; Férey, G. J. Am. Chem. Soc. 2002, 124, 13519
6. Llewellyn, P. L.; Maurin, G.; Devic, T.; Loera-Serna, S.; Rosenbach, N.; Serre, C.; Bourrelly, S.; Horcajada, P.; Filinchuk, Y.; Férey, G. J. Am. Chem. Soc. 2008, 130, 12808
7. Ramsahye, N. A.; Maurin, G.; Bourrelly, S.; Llewellyn, P. L.; Loiseau, T.; Serre, C.; Férey, G. Chem. Commun. 2007, 10, 3261
8. Serre, C.; Bourrelly, S.; Vimont, A.; Ramsahye, N. A.; Maurin, G.; Llewellyn, P. L.; Daturi, M.; Filinchuk, Y.; Leynaud, O.; Barnes, P.; Férey, G. Adv. Mater. 2007, 19, 2246
9. Salles, F.; Ghoufi, A.; Maurin, G.; Bell, R. G.; Mellot-Draznieks, C.; Llewellyn, P. L.; Serre, C.; Férey, G. Angew. Chem., Int. Ed. 2008, 47, 8487
10. Snurr, R. Q.; Bell, A. T.; Theodorou, D. N. J. Phys. Chem. 1994, 98, 5111
11. Duane, S.; Kennedy, A. D.; Pendleton, B. J.; Roweth, D. Phys. Rev. B 1987, 195, 216
12. Mehlig, B.; Heermann, D. W.; Forrest, B. Phys. Rev. B 1992, 45, 679
13. Escobedo, F. A. J. Chem. Phys. 1998, 108, 8760
14. Duren, T.; Keil, F. J.; Seaton, N. A. Mol. Phys. 2002, 100, 3741
15. Nagumo, R.; Takaba, H.; Nakao, S. I. J. Chem. Eng. Jpn. 2007, 40, 1045
16. Faller, R.; De Pablo, J. J. J. Chem. Phys. 2002, 116, 55
17. Chempath, S.; Clark, L.; Snurr, R. Q. J. Chem. Phys. 2003, 118, 7635
18. Banaszak, B. J.; Faller, R.; De Pablo, J. J. J. Chem. Phys. 2004, 120, 11304
19. Frenkel, D.; Smit, B. Understanding molecular simulation; Academic Press: New York, 1996.
20. Nobuhiro, G.; Scheraga, H. A. Macromolecules 1970, 9, 535
21. Ghoufi, A.; Goujon, F.; Lachet, V.; Malfreyt, P. J. Chem. Phys. 2008, 128, 154718
22. Berendsen, H. J. C.; Postma, J. M.; Van Gunsteren, W. F.; Dinola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684
23. Miller, T. F.; Eleftheriou, M.; Pattnaik, P.; Nirango, A.; Newns, D.; Martyna, G. J. J. Chem. Phys. 2002, 116, 8649
24. Melchionna, S.; Ciccoti, G.; Holian, B. L. Mol. Phys. 1993, 78, 533
25. Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. J. Chem. Phys. 1982, 76, 637
26. Morishita, T. J. Chem. Phys. 2000, 113, 2976
27. Harris, J. G.; Hung, K. J. Phys. Chem. 1995, 99, 12021
28. Data taken from the saturation properties of carbon dioxide at the http://webbook.nist.gov.
29. Nicholson, D.; Parsonage, N. Computer Simulation and the Statistical Mechanics of Adsorption; Academic Press: London, 1982.
30. Ramsahye, N.; Maurin, G.; Bourrelly, S.; Llewellyn, P. L.; Serre, C.; Loiseau, T.; Devic, T.; Férey, G. J. Phys. Chem. C 2008, 112, 514
31. Salles, F.; Jobic, H.; Ghoufi, A.; Llewellyn, P. L.; Serre, C.; Bourrelly, S.; Férey, G.; Maurin, G. Angew. Chem., Int. Ed. 2009, 42, 5044
32. De Miguel, E.; Rull, L. F.; Chalam, M. K.; Gubbins, K. Mol. Phys. 1991, 74, 405
33. Coudert, F. X.; Mellot-Draznieks, C.; Fuchs, A. H.; Boutin, A. J. Am. Chem. Soc. 2009, 131, 344