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41. Caldarelli, S.; Buchholz, A.; Hunger, M., Investigation of Sodium Cations inDehydrated Zeolites LSX, X, and Y by 23Na Off-Resonance RIACT Triple-Quantum andHigh-Speed MAS NMR Spectroscopy. J. Am. Chem. Soc. 2001, 123, (29), 7118 -7123.42. Verhulst, H. A. M.; Welters, W. J. J.; Vorbeck, G.; Vandeven, L. J. M.; Debeer, V. H.J.; Vansanten, R. A.; Dehaan, J. W., New Assignment of the Signals in Na-23 Dor Nmr toSodium Sites in Dehydrated Nay Zeolite. J. Phys. Chem. 1994, 98, (28), 7056-7062.43. Jaramillo, E.; Auerbach, S. M., New Force Field for Na Cations in Faujasite-TypeZeolites. J. Phys. Chem. B FIELD Full Journal Title:Journal of Physical Chemistry B 1999,103, (44), 9589-9594.44. Eulenberger, G. R.; Shoemaker, D. P.; Keil, J. G., Crystal structures of hydrated anddehydrated synthetic zeolites with faujasite aluminosilicate frameworks. I. The dehydratedsodium, potassium, and silver forms. J. Phys. Chem. 1967, 71, (6), 1812-18.45. Mortier, W. J.; Van den Bossche, E.; Uytterhoeven, J. B., Influence of the temperatureand water adsorption on the cation location in Na-Y zeolites. Zeolites FIELD Full JournalTitle:Zeolites 1984, 4, (1), 41-4.46. Vitale, G.; Mellot, C. F.; Bull, L. M.; Cheetham, A. K., Neutron Diffraction andComputational Study of Zeolite NaX: Influence of SIII' Cations on Its Complex withBenzene. J. Phys. Chem. B 1997, 101, (23), 4559-4564.47. Olson, D. H., The crystal structure of dehydrated NaX. Zeolites FIELD Full JournalTitle:Zeolites 1995, 15, (5), 439-43.48. Hunger, J.; Beta, I. A.; Boehlig, H.; Ling, C.; Jobic, H.; Hunger, B., AdsorptionStructures of Water in NaX Studied by DRIFT Spectroscopy and Neutron PowderDiffraction. J. Phys. Chem. B FIELD Full Journal Title:Journal of Physical Chemistry B2006, 110, (1), 342-353.49. Beauvais, C.; Guerrault, X.; Coudert, F.-X.; Boutin, A.; Fuchs, A. H., Distribution ofSodium Cations in Faujasite-Type Zeolite: A Canonical Parallel Tempering Simulation Study.J. Phys. Chem. B FIELD Full Journal Title:Journal of Physical Chemistry B 2004, 108, (1),399-404.50. Van de Graaf, B.; Lan Njo, S.; S., S. K., Introduction to zeolite Modelling. In Reviewsin computational Chemistry, Lipkowitz, K. B.; Boyd, D. B., Eds. Wiley-VCH, John Wileyand Sons: New York, 2000; Vol. 14.51. Allen, M. P.; Tildesley, D. J., Computer Simulation of Liquids. Clarendon Press:Oxford, 1987.52. Frenkel, D.; Smit, B., Understanding Molecular Simulation Academic Press: London,1996.53. Schlick, T., Optimization Methods in Computational Chemistry. In Reviews inComputational Chemistry, K. B. Lipkowitz; Boyd, D. B., Eds. VCH: New York, 1992; Vol.3, pp 1-71.54. Cheetham, A. K.; Gale, J. D., Computer Simulation of the Structure, Thermochemistryand Dynmics of Adsorbed Molecules in Zeolites and Related Catalysts. In ComputerModeling of structure and Reactivity of Zeolites, C. R. A. Catlow, Ed. Academic Press:London, 1992; pp 63-78.55. Demontis, P. F.; Suffritti, G., Molecular Dynamics Studies on Zeolites. In ComputerModeling of Structure and Reactivity of Zeolites, Catlow, C. R. A., Ed. Academic Press:London, 1992; pp 79-132.56. Jackson, R. A.; Parker, S. C.; Tschaufeser, P., Lattice Energy and Free EnergyMinimization of Zeolites. In Computer Modeling of Structure and Reactivity of Zeolites,Catlow, C. R. A., Ed. Academic Press: London, 1992; pp 3-61.57. Sauer, J., Structure and reactivity of zeolite catalysts: Atomistic modeling using abinitio techniques. Stud. Surf. Sci. Catal. FIELD Full Journal Title:Studies in Surface Science38
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Page 12 and 13: INTRODUCTION GENERALELa nanotechnol
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CHAPITRE 3. NOTIONS FONDAMENTALES S
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Références Bibliographiques1. Cra
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CHAPITRE 4. ETUDE BIBLIOGRAPHIQUE D
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18. Zecchina, A.; Bordiga, S.; Turn
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50. Rejmak, P.; Sierka, M.; Sauer,
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VI. ANNEXES .......................
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CHAPITRE 5. MODELISATION DFT DE L
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Tableau 5. Paramètres géométriqu
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Tableau 6. Paramètres géométriqu
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Avec ces valeurs nous avons obtenu
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Références Bibliographiques1. Ber
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32. Berthomieu, D.; Krishnamurty, S
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CHAPITRE 6. EVALUATION DES PROPRIET
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Tableau 5. Comparaison des paramèt
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Références bibliographiques1. Par
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61. Soltanov, R. I.; Paukstis, E.;
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CONCLUSION GENERALEDifférents aspe
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