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Phase Transitions
A Multinational Journal
Volume 52, 1994 - Issue 2-3
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Original Articles

Molecular dynamics study of zeolites: The role of disorder

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Pages 191-211 | Received 22 Jun 1994, Published online: 19 Aug 2006

References

  • Allen , M. P. and Tildesley , D. J. 1987 . Computer Simulation of Liquids , Oxford : Clarendon Press .
  • Baker , M. D. , Godber , J. and Ozin , G. A. 1988 . “ FT-Far IR spectrocopic studies of alkali and alkaline earth Linde type zeolites. Probing extraframework cations in molecular sieves ” . In Perspectives in Molecular Sieve Science , ACS Symposium Series 368 Edited by: Flank , W. H. and Whyte , T. E. Jr. 136 – 159 . Washington : American Chemical Society .
  • Breck , D. W. 1974 . Zeolites Molecular Sieves , Chichester : Wiley and Sons .
  • Boumiz , A. , Cartigny , J. and Cohen de Lara , E. 1992 . Characterization of the cationic exchanges in A zeolites by means of the vibrational frequencies of the cations . J. Phys. Chem. , 96 : 5419
  • Bull , L. M. , Henson , N. J. , Cheetham , A. K. , Newsam , J. M. and Heyes , S. J. 1993 . Behavior of benzene in siliceous faujasite: a comparative study by 2H NMR and molecular dynamics . J. Phys. Chem. , 97 : 11776
  • Caro , J. , Hocevar , S. , Karger , J. and Riekert , L. 1986 . Intracrystalline self-diffusion of H2O and CH4 in ZSM-5 zeolites . Zeolites , 6 : 213
  • Carter , E. A. , Ciccotti , G. , Hynes , J. T. and Kapral , R. 1989 . Constrained reaction coordinate dynamics for the simulation of rare events . Chem. Phys. Letters , 156 : 472
  • Catlow , C. R. A. , Freeman , M. C. , Vessal , B. , Tomlinson , S. M. and Leslie , M. J. 1991 . Molecular dynamics studies of hydrocarbon diffusion in zeolites . Chem. Soc. Faraday Trans. , 87 : 1947
  • Chandler , D. 1986 . Roles of classical dynamics and quantum dynamics on activated processes occurring in liquids . J. Stat. Phys. , 42 : 49
  • Cohen de Lara , E. , Kahn , R. , Goulay , A. M. and Lebars , M. 1989 . “ Molecular dynamics by numerical simulation of methane in NaA zeolite ” . In Zeolities: facts, figures, future , Edited by: Jacob , P. A. and van Santen , R. A. 753 – 762 . Amsterdam : Elsevier .
  • Cohen de Lara , E. , Kahn , R. and Coulay , A. M. 1989 . Molecular dynamics by numerical simulation in zeolites: methane in NaA . J. Chem. Phys. , 90 : 7482
  • Crank , J. 1975 . The Mathematics of Diffusion , Oxford : Clarendon Press .
  • de Vos Burchart . 1992 . Studies on zeolites: molecular mechanics, framework stability and crystal growth , Thesis The Netherlands : Techniche Universitei Delft .
  • Deem , M. W. , Newsam , J. M. and Creighton , J. A. 1992 . Fluctuations in zeolite aperture dimensions simulated by crystal dynamics . J. Amer. Chem. Soc. , 114 : 7198
  • Demontis , P. , Mura , P. and Suffritti , G. B. 1992 . A molecular dynamics study of diffusion of methane in silicalite molecular sieve at high dilution . Chem. Phys. Lett. , 191 : 553
  • Demontis , P. and Suffritti , G. B. 1992 . “ Molecular dynamics studies in zeolites ” . In Modelling of Structure and Reactivity in Zeolites , Edited by: Catlow , C. R. A. 79 – 132 . London : Academic Press .
  • Demontis , P. and Suffritti , G. B. Molecular dynamics simulation of diffusion in zeolites . Proceedings from the 9th International Zeolite Conference . 1992 , Montreal. Edited by: von Ballmoos , R. , Higgins , J. B. and Treacy , M. M. J. vol. II , pp. 137 – 145 . Stoneham, , U. S. A. : Butterworth-Heinemann .
  • Demontis , P. , Suffritti , G. B. , Fois , E. S. , Gamba , A. and Morosi , G. 1991 . A potential for molecular dynamic simulations of structural and dynamical properties of hydrate aluminosilicates . Materials Chem. and Phys. , 9 : 357
  • Demontis , P. , Suffritti , G. B. , Fois , E. S. and Quartieri , S. 1990 . Molecular dynamics studies on zeolites. 4. Diffusion of methane in silicalite . J. Phys. Chem. , 94 : 4329
  • Demontis , P. , Suffritti , G. B. , Fois , E. S. and Quartieri , S. 1992 . Molecular dynamics studies on zeolites. 6. The temperature dependence of diffusion of methane in silicalie . J. Phys. Chem. , 96 : 1482
  • Demontis , P. , Suffritti , G. B. , Quartieri , S. , Fois , E. S. and Gamba , A. 1987 . Molecular dynamics studies on zeolites. II: A simple model for silicates applied to anhydrous natrolite . Zeolites , 7 : 522
  • Demontis , P. , Suffritti , G. B. , Quartieri , S. , Fois , E. S. and Gamba , A. 1988 . Molecular dynamics studies on zeolites. 3. Dehydrated zeolite A . J. Phys. Chem. , 92 : 867
  • Demontis , P. , Suffritti , G. B. , Quartieri , S. , Fois , E. S. and Gamba , A. 1991 . Molecular dynamics studies on zeolites. Part 5.– Discussion of the structural changes of silicalite . J. Chem. Soc. Faraday Trans. , 87 : 1657
  • Demontis , P. , Yashonath , S. and Klein , M. L. 1989 . Localization and mobility of benzene in Sodium-Y zeolite by molecular dynamics calculations . J. Phys. Chem. , 93 : 5016
  • El-Amrani , S. 1990 . Etude de la diffusion dea gaz rares dans les zéolithes par la dynamique moléculaire , Thesis France : University of Lyon .
  • Fritzsche , S. 1994 . Private communication
  • Fritzsche , S. , Haberlandt , R. , Kärger , J. , Pfeifer , H. and Wolfsberg , M. 1990 . Molecular dynamics consideration of the mutual thermalization of guest molecules in zeolites . Chem. Phys. Lett. , 171 : 109
  • Fritzsche , S. , Haberlandt , R. , Kärger , J. , Pfeifer , H. and Heinzinger , K. 1992 . An MD simulation on the applicability of the diffusion equation for molecules adsorbed in a zeolite . Chem. Phys. Lett. , 198 : 283
  • Fritzshe , S. , Haberlandt , R. , Kärger , J. , Pfeifer , H. and Heinzinger , K. 1993 . On the diffusion mechanism of methane in a cation-free zeolite of type ZK4 . Chem. Phys. , 174 : 229
  • Goodbody , S. J. , Watanabe , K. , Mac , D. , Gowan , J. , Walton , P. R. B. and Quirke , N. J. 1991 . Molecular dynamics simulation of methane and butane in silicalite . Chem. Soc. Faraday Trans. , 87 : 1951
  • Harding , J. H. 1991 . Computer Simulation in Materials Science , Edited by: Meyer , M. and Pontikis , V. Dordrecht : Kluwer Academic Publishers .
  • Hong , U. , Kärger , J. , Kramer , R. , Pfeifer , H. , Müller , U. , Unger , K. K. and Lück , H. B. 1991 . PFG n. m. r. study of diffusion anisotropy in oriented ZSM-5 type zeolite crystallites . Zeolites , 11 : 816
  • Hufton , J. R. 1991 . Analysis of the adsorption of methane in silicalite by a simplified molecular dynamics simulation . J. Phys. Chem. , 95 : 8836
  • June , R. L. , Bell , A. T. and Theodorou , D. N. 1990 . Molecular dynamics study of methane and xenon in silicalite . J. Phys. Chem. , 94 : 8232
  • June , R. L. , Bell , A. T. and Theodorou , D. N. 1991 . Transition-state studies of Xenon and SF6 diffusion in silialite . J. Phys. Chem. , 95 : 8866
  • June , R. L. , Bell , A. T. and Theodorou , D. N. 1992 . Molecular dynamics studies of butane and hexane in silicalite . J. Phys. Chem. , 96 : 1051
  • Kärger , J. 1991 . Random walk through two-channel networks: a simple means to correlate the coefficients of anisotropic diffusion in ZSM-5 type zeolites . J. Phys. Chem. , 95 : 5558
  • Kärger , J. and Pfeifer , H. 1991 . Nuclear magnetic resonance measurement of mass transfer in molecular sieve crystallites . J. Chem. Soc. Faraday Trans. , 7 : 1989
  • Kärger , J. and Ruthven , D. M. 1992 . Diffusion in Zeolites and other Microporous Solids , New York : Wiley and Sons .
  • Lee , S. H. , Moon , G. K. , Choi , S. G. and Kim , H. S. 1994 . Molecular dynamics simulation studies of zeolite-A. 3. Structure and dynamics of Na+ ions and water molecules in a rigid zeolite-A . J. Phys. Chem. , 98 : 1561
  • Leherte , L. , Lie , G. C. , Swamy , K. N. , Clementi , E. , Derouane , E. G. and André , J. M. 1988 . Determination of the self-diffusion coefficient of water in ferrierite by molecular dynamics . Chem. Phys. Letters , 145 : 237
  • Leherte , L. , Vercauteren , D. P. , Derouane , E. G. , Lie , G. C. , Clementi , E. and André , J. M. 1989 . “ Effects of long-range interactions in zeolites-like systems: dynamical behavior of water in ferrierite from molecular dynamics simulation ” . In Zeolites:focts. figures, future , Edited by: Jacobs , P. A. and van Santen , R. A. 773 – 783 . Amsterdam : Elsevier .
  • Leherte , L. , André , J.-M. , Derouane , E. G. and Vercauteren . 1991 . Self-diffusion of water into a ferrierite-type zeolite by molecular dynamics simulations . J. Chem. Soc. Faraday Trans. , 87 : 1959
  • Loriso , A. , Bojan , M. J. , Vernov , A. and Steele , W. A. 1993 . Computer simulation studies of ordered structures formed by rare gases sorbed in zeolite Rho . J. Chem. Phys. , 97 : 7665
  • McQuarry , D. A. 1976 . Statistical Mechanics , 516 New York : Harper & Row Publishers .
  • Miecznikowski , A. , Mielkzarek , W. and Wolkyrz , M. Low temperature studies of ZSM-5 and silicalite-1 by X-ray method . Presented at the 8th International Zeolite Conference . Amsterdam. Zeolites for the Nineties, Recent Research Reports , Edited by: Jansen , J. C. , Moscou , L. and Post , M. F. M. pp. 107 – 108 .
  • Nicholas , J. B. , Hopfinger , A. J. , Trow , F. R. and Iton , L. E. 1991 . Molecular modeling of zeolite structure. 2. Structure and dynamics of silica sodalite and silicalite force field . J. Amer. Chem. Soc. , 113 : 4792
  • Olson , D. H. , Kokotilo , G. T. , Lawton , S. T. and Meier , W. M. 1981 . Crystal structure and structure-related properties of ZSM-5 . J. Phys. Chem. , 85 : 2238
  • Ozin , G. A. , Kuperman , A. and Stein , A. 1989 . Advanced zeolite material science . Angew. Chem. Int. Ed. Engl. , 28 : 359
  • Pickett , S. D. , Nowak , A. K. , Thomas , J. M. , Peterson , B. K. , Cheetham , A. K. , den Ouden , C. J. J. , Smit , B. and Post , M. F. M. 1990 . Mobility of adsorbed species in zeolites: a molecular dynamics simulation of xenon in silicalite . J. Phys. Chem. , 94 : 1233
  • Pluth , J. J. and Smith , J. V. 1980 . Accurate redermination of crystal structure of dehydrated zeolite A. Absence of near zero coordination of sodium Refinement of Si, Al-ordered superstructure . J. Amer. Chem. Soc. , 102 : 4704
  • Ruthven , D. M. and Derrah , R. I. 1972 . Transition state theori of zeolitic diffusion. Diffusion of CH4 and CF4 in 5A zeolite . J. Chem. Soc. Faraday Trans. I , 68 : 2332
  • Schrimpf , G. , Schlenkrich , M. , Brickman , J. and Bopp , P. 1992 . Molecular Dynamics simulation of zeolite NaY. A study of structure, dynamics, and thermalization of sorbate . J. Phys. Chem. , 6 : 7404
  • Shin , S. H. , No , K. T. and Jhon , M. S. 1988 . Molecular dynamics study on the Na ions bound in A-type zeolite framework . J. Phys. Chem. , 92 : 4533
  • Smirnov , K. S. and Bougeard , D. 1993 . Molecular dynamics study of the vibrational spectra of siliceous zeolites built from sodalite cages . J. Phys. Chem. , 97 : 9434
  • Song , M. K. , Shin , J. M. , Chon , H. and Jhon , M. S. 1989 . Molecular dynamics study on the collapse of A-type zeolite framework. 1. Temperature dependence and prediction of melting phenomena . J. Phys. Chem. , 93 : 6463
  • Trouw , F. R. and Iton , L. E. Molecular dynamics simulation of the diffusion of methane in the pores of silicalite molecular sieve . Presented at the 8th International Zeolite Conference . Amsterdam. Zeolites for the Nineties, Recent Research Reports , Edited by: Jansen , J. C. , Moscou , L. and Post , M. F. M. pp. 309 – 310 .
  • van Beest , B. W. H. , Kramer , G. J. and Van Santen , R. A. 1990 . Force fields for silicas and aluminophosphates based on ab initio calculations . Phys. Rev. Letters , 64 : 1955
  • van Koningsveld , H. , Jansen , J. C. and van Bekkum , H. 1990 . The monoclinic framework structure of zeolite H-ZSM-5. Comparison with the orthorhombic framework of as-synthesized ZSM-5 . Zeolites , 10 : 235
  • van Koningsveld , H. , Tuinstra , F. , van Bekkum , H. and Jansen , J. C. 1998 . The location of p-xylene in a single crystal of zeolite H-ZSM-5 with a new, sorbate-induced, orthorhombic framework symmetry . Acta Crystallogr. , B45 : 423
  • Vernov , A. , Steele , W. A. and Abrams , L. 1993 . Sorption of Xenon in zeolite Rho: a thermodynamic/simulation study . J. Chem. Phys. , 97 : 7660
  • Yashonath , S. , Demontis , P. and Klein , M. L. 1988 . A molecular dynamics study of methane in zeolite NaY . Chem. Phys. Letters , 153 : 551
  • Yashonath , S. , Demontis , P. and Klein , M. L. 1991 . Temperature and concentration dependence of adsorption properties of methane in NaY: a molecular dynamics study . J. Phys. Chem. , 95 : 5881

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