Cation behavior in faujasite zeolites upon water adsorption: A combination of monte carlo and molecular dynamics simulations

Journal of Physical Chemistry C

Volumn 113, Issue 24, 2009, Pages 10696-10705

  Abrioux, Cyril ^a   Coasne, Benoit ^a   Maurin, Guillaume ^a   Henn, François ^a   Jeffroy, Marie ^b,c   Boutin, Anne ^b  

^a UNIVERSITÉ DE MONTPELLIER   (France)

^b UNIVERSITÉ PARIS SUD   (France)

^c IFP ENERGIES NOUVELLES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION PROCESS; CATION REDISTRIBUTION; CRYSTALLOGRAPHIC SITES; FAUJASITE ZEOLITES; FAUJASITES; GRAND CANONICAL MONTE CARLO; HIGH LOADINGS; INFLUENCE OF WATER; LOCAL DISPLACEMENT; LOCAL MOTIONS; MEAN SQUARE DISPLACEMENT; MOLECULAR DYNAMICS SIMULATIONS; MONTE CARLO; SODIUM CATIONS; STERIC REPULSIONS; SUPERCAGE; WATER ADSORPTION; WATER LOADING; WATER MOLECULE;

ADSORPTION; DEWATERING; DYNAMICS; LOADING; MOLECULAR DYNAMICS; MOLECULES; MONTE CARLO METHODS; SILICATE MINERALS; ZEOLITES;

POSITIVE IONS;

EID: 67650762856     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp902274t     Document Type: Article

References (49)

1. Corma, A. Chem. Rev. 1997, 97, 2373.
2. Soler-Illia, G. J. D.; Sanchez, C.; Lebeau, B.; Patarin, J. Chem. Rev. 2002, 102, 4093.
3. Karger, J.; Vasenkov, S.; Auerbach, S. M.; Diffusion in Zeolites; In Handbook of Zeolite Science and Technology; Auerbach, S. M., Carrado, K. A., Dutta, P. K., Eds.; Marcel Dekker, Inc.: New York 2003.
4. Demontis, P.; Suffritti, G. B. Chem. Rev. 1997, 97, 2845.
5. Maurin, G.; Devautour, S.; Henn, F.; Giuntini, J. C; Senet, P. J. Chem. Phys. 2002, 111 (4), 1405.
6. Devautour, S.; Abdoulaye, A.; Giuntini, J. C.; Henn F. J. Phys. Chem. B 2001, 105, 9297.
7. Moïse, J. C.; Bellat, J. P.; Méthivier, A. Microporous Mesoporous Mater. 2001, 43, 91.
8. Maurin, G.; Bell, R. G.; Devautour, S.; Henn, F.; Giuntini, J. C. J. Phys. Chem. 2004, 108, 3739.
9. Maurin, G.; Llewellyn, P. L.; Poyet, Th.; Kuchta, B. J. Phys. Chem. B 2005, 109, 125.
10. Plant, D. F.; Maurin, G.; Jobic, H.; Llewellyn, P. L. J. Phys. Chem. B 2006, 110, 14372.
11. Moise, J. C; Bellat, J. P.; Cotier, V.; Paulin, C.; Methivier, A. Sep. Sci. Technol 1998, 33, 2335.
12. Kim, E.; Xiong, H.; Striemer, C. C.; Fang, D. Z.; Fauchet, P. M.; McGrath, J. L.; Amemiya, S. J. Am. Chem. Soc. 2008, 130, 4230.
13. Long, S. B.; Tao, X.; Campbell, E. B.; McKinnon, R. Nature 2007, 450, 376.
14. Lockless, S. W.; Zhou, M.; McKinnon, R. PLoSBiol 2007, 5, el21.
15. Coker, E. N. Zeolites to Porous MOF materials - the 40th Anniversary of International Zeolite Conference; Xu, R.; Gao, Z.; Chen, J.; Yan, W., Eds.; Elsevier: NewYork, 2007; Vol.170a, p 110.
16. Zhu, Z.; Chen, Q.; Zhu, W.; Kong, D.; Li, C. Catal. Today 2004, 93-95, 321.
17. Borgna, A.; Sepúlveda, J.; Magni, S. L; Apestegúa, C. R. Appl. Catal, A 2004, 276, 207.
18. Davis, R. J. J. Catal 2003, 276, 396.
19. Zaidi, H. A.; Pant, K. K. Catal. Today 2004, 96, 155.
20. Jaramillo, E.; Auerbach, S. M. J. Phys. Chem. B 1999, 103, 9589.
21. Shirono, K.; Endo, A.; Daiguji, H. J. Phys. Chem. B 2005, 709, 3446.
22. Abrioux, C; Coasne, B.; Maurin, G.; Henn, F.; Boutin, A.; Di Leila, A.; Nieto-Draghi, C; Fuchs, A. H. Adsorption 2008, 14, 743.
23. Meier, W.; Olson, M. D. H. Structure Commission of the International Zeolite Association; Elsevier: Amsterdam,1978.
24. Fitch, A. N.; Jobic, H.; Renouprez, A. J. Phys. Chem. 1986, 90, 1311.
25. Vitale, G.; Mellot, C. F.; Bull, L. M.; Cheetham, A. K. J. Phys. Chem. 1997, 707, 4559.
26. Kramer, G. J.; Farragher, N. P.; van Beest, B. W. H.; van Santen, R. A. Phys. Rev. B 1991, 43, 5068.
27. Nicholson, D.; Parsonage, N. G. Computer Simulation and the Statistical Mechanics of Adsorption; Academic Press: New York, 1982.
28. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
29. Di Lella, A.; Desbiens, N.; Boutin, A.; Demachy, L; Ungerer, P.; Bellat, J. P.; Fuchs, A. H. Phys. Chem. Chem. Phys. 2006, 8, 5396.
30. Pascual, P.; Ungerer, P.; Tavitian, B.; Pernot, P.; Boutin, A. Phys. Chem. Chem. Phys. 2003, 5, 3684.
31. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford: Clarendon, 1987.
32. Frenkel, D.; Smit, B. Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed.; Academic Press: London, 2002.
33. Calero, S.; Dubbeldam, D.; Krishna, R.; Smit, B.; Vlugt, T. J. H.; Denayer, J. F. M.; Martens, J. A.; Maesen, T. L. M. J. Am. Chem. Soc. 2004, 126, 11377.
34. Beauvais, C.; Guerrault, X.; Coudert, F. X.; Boutin, A.; Fuchs, A. H. J. Phys. Chem. B 2004, 708, 399.
35. Loewenstein, W. Am. Minerai 1954, 39, 92.
36. Demontis, P.; Suffritti, G. B. Chem. Rev. 1997, 97, 2845.
37. Leroy, F.; Rousseau, B.; Fuchs, A. H. Phys. Chem. Chem. Phys. 2004, 6, 775.
38. Ramsahye, N. A.; Bell, R. G. J. Phys. Chem. B 2005, 709, 4738.
39. Smith, W.; Forester, T. R. J. Mol Graphics 1996, 14, 136.
40. Buttefey, S.; Boutin, A.; Mellot-Draznieks, C.; Fuchs, A. J. Phys. Chem. B 2001, 105, 9569.
41. Fuchs, A. H.; Cheetham, A. K. J. Phys. Chem. B 2001, 105, 7375.
42. Mortier, W. J.; Bosnians, H. J.; Uytterhoeven, J. B. J. Phys. Chem. 1972, 76, 650.
43. Leach, A. R. Molecular Modelling Principles and applications, 2nd ed.; Pearson: Harlow, 2001.
44. Tuñon, L; Martins-Costa, M. T. C; Millot, C; Ruiz-Lopez, M. F. Chem. Phys. Lett. 1995, 241, 450.
45. Boddenberg, B.; Rakhmatkariev, G. U.; Hufnagel, S.; Salimov, Z. Phys. Chem. Chem. Phys. 2002, 4, 4172.
46. Schoonheydt, R. A.; De Wilde, W.; Velghe, F. J. Phys. Chem. 1976, 80, 511.
47. Dzigit, O. M.; Kiselev, A. V.; Mikos, K. N.; Muttik, G. G.; Rahmanova, T. A. Trans. Faraday Soc. 1971, 67, 458.
48. Sprik, M.; Ciccotti, G. J. Chem. Phys. 1998, 709, 7737.
49. Ciccotti, G.; Ferrado, M. Mol. Simul. 2004, 30, 787.