603
Views
25
CrossRef citations to date
0
Altmetric
Original Articles

Multiscale Modeling of Reaction and Diffusion in Zeolites: From the Molecular Level to the Reactor

&
Pages 179-201 | Received 15 Dec 2009, Accepted 21 Mar 2011, Published online: 07 Dec 2011

REFERENCES

  • Davis , M.E. 2002 . Ordered porous materials for emerging applications . Nature , 417 : 813 – 821 .
  • Yilmaz , B. and Müller , U. 2009 . Catalytic applications of zeolites in chemical industry . Top. Catal. , 52 : 888 – 895 .
  • Vermeiren , W. and Gilson , J.-P. 2009 . Impact of zeolites on the petroleum and petrochemical industry . Top. Catal. , 52 : 1131 – 1161 .
  • Keil , F.J. 2010 . “ Molecular simulation of adsorption in zeolites and carbon nanotubes ” . In Adsorption and Phase Behavior in Nanochannels and Nanotubes , Edited by: Dunne , L.J. and Manos , G. 9 – 40 . Dordrecht : Springer .
  • Smit , B. and Maesen , T.L.M. 2008 . Towards a molecular understanding of shape selectivity . Nature , 451 : 671 – 678 .
  • Smit , B. and Maesen , T.L.M. 2008 . Molecular simulations of zeolites: Adsorption, diffusion, and shape selectivity . Chem. Rev. , 108 : 4125 – 4184 .
  • Krishna , R. 2009 . Describing the diffusion of guest molecules inside porous structures . J. Phys. Chem. C , 113 : 19756 – 19781 .
  • Baur , R. and Krishna , R. 2005 . A moving bed reactor concept for alkane isomerization . Chem. Eng. J. , 109 : 107 – 113 .
  • Krishna , R. and Baur , R. 2005 . On the Langmuir-Hinshelwood formulation for zeolite catalysed reactions . Chem. Eng. Sci. , 60 : 1155 – 1166 .
  • Krishna , R. and van Baten , J.M. 2007 . Screening of zeolite adsorbents for separation of hexane isomers: A molecular simulation study . Sep. Purif. Technol. , 55 : 246 – 255 .
  • Krishna , R. and Baur , R. 2003 . Modeling issues in zeolite based separation processes . Sep. Purif. Technol. , 33 : 213 – 254 .
  • Millini , R. and Perego , C. 2009 . The role of molecular mechanics and dynamics methods in the development of zeolite catalytic processes . Top. Catal. , 52 : 42 – 66 .
  • Grotendorst , J. , Attig , N. , Blügel , S. and Marx , D. , eds. 2009 . Multiscale Simulation Methods in Molecular Sciences , Jülich Supercomputing Centre : Jülich .
  • Sherwood , P. , Brooks , B.R. and Sansom , M.S.P. 2008 . Multiscale methods for macromolecular simulations . Curr. Opin. Struct. Biol. , 18 : 630 – 640 .
  • Kočí , P. , Novák , V. , Štěpánek , F. , Marek , M. and Kubíček , M. 2010 . Multi-scale modeling of reaction and transport in porous catalysts . Chem. Eng. Sci. , 65 : 412 – 419 .
  • Lyubartsev , A. , Tu , Y.Q. and Laaksonen , A. 2009 . Hierarchical multiscale modeling scheme from first principles to mesoscale . J. Comput. Theor. Nanosci. , 6 : 951 – 959 .
  • Santiso , E.E. and Gubbins , K.E. 2004 . Multi-scale molecular modeling of chemical reactivity . Mol. Sim. , 30 : 699 – 748 .
  • Starrost , F. and Carter , E.A. 2002 . Modeling the full Monty: Baring the nature of surfaces across time and space . Surf. Sci. , 500 : 323 – 346 .
  • Vlachos , D.G. 2005 . A review of multiscale analysis: Examples from systems biology, materials engineering, and other fluid-surface interacting systems . Adv. Chem. Eng. , 30 : 1 – 61 .
  • Baeurle , S.A. 2009 . Multiscale modeling of polymer materials using field-theoretic methodologies: A survey about recent developments . J. Math. Chem. , 46 : 363 – 426 .
  • Hansen , N. , Brüggemann , T. , Bell , A.T. and Keil , F.J. 2008 . Theoretical investigation of benzene alkylation with ethene over H-ZSM-5 . J. Phys. Chem. C , 112 : 15402 – 15411 .
  • Hansen , N. , Krishna , R. , van Baten , J.M. , Bell , A.T. and Keil , F.J. 2009 . Analysis of diffusion limitation in the alkylation of benzene over H-ZSM-5 by combining quantum chemical calculations, molecular simulations, and a continuum approach . J. Phys. Chem. C , 113 : 235 – 246 .
  • Hansen , N. , Krishna , R. , van Baten , J.M. , Bell , A.T. and Keil , F.J. 2010 . Reactor simulation of benzene ethylation and ethane dehydrogenation catalyzed by ZSM-5: A multiscale approach . Chem. Eng. Sci. , 65 : 2472 – 2480 .
  • Hansen , N. , Kerber , T. , Sauer , J. , Bell , A.T. and Keil , F.J. 2010 . Quantum chemical modeling of benzene ethylation over H-ZSM-5 approaching chemical accuracy: A hybrid MP2:DFT study . J. Am. Chem. Soc. , 132 : 11525 – 11538 .
  • Uhlherr , A. and Theodorou , D.N. 1998 . Hierarchical simulation approach to structure and dynamics of polymers . Curr. Opin. Solid State Mater. Sci. , 3 : 544 – 551 .
  • Theodorou , D.N. 2005 . Hierarchical modeling of amorphous polymers . Comput. Phys. Commun. , 169 : 82 – 88 .
  • Maginn , E.J. 2009 . From discovery to data: What must happen for molecular simulation to become a mainstream chemical engineering tool . AIChE J. , 55 : 1304 – 1310 .
  • Stone , A.J. 2008 . Intermolecular potentials . Science , 321 : 787 – 789 .
  • Loisruangsin , A. , Fritzsche , S. and Hannongbua , S. 2004 . Newly developed ab initio fitted potentials for molecular dynamics simulations of n-pentane in the zeolite silicalite-1 . Chem. Phys. Lett. , 390 : 485 – 490 .
  • Liu , L. , Zhao , L. and Sun , H. 2009 . Simulation of NH3 temperature programmed desorption curves using an ab initio force field . J. Phys. Chem. C , 113 : 16051 – 16057 .
  • Tafipolsky , M. and Schmid , R. 2009 . Systematic first principles parameterization of force fields for metal-organic frameworks using a genetic algorithm approach . J. Phys. Chem. B , 113 : 1341 – 1352 .
  • Aris , R. 1975 . The Mathematical Theory of Diffusion and Reaction in Permeable Catalysts , Oxford : Clarendon Press .
  • Augier , F. , Idoux , F. and Delenne , J.Y. 2010 . Numerical simulations of transfer and transport properties inside packed beds of spherical particles . Chem. Eng. Sci. , 65 : 1055 – 1064 .
  • Hänggi , P. , Talkner , P. and Borkovec , M. 1990 . Reaction-rate theory: Fifty years after Kramers . Rev. Mod. Phys. , 62 : 251 – 341 .
  • Evans , M.G. and Polanyi , M. 1935 . Some applications of the transition state method to the calculation of reaction velocities, especially in solution . Trans. Faraday Soc. , 31 : 875 – 894 .
  • Eyring , H. 1935 . The activated complex in chemical reactions . J. Chem. Phys. , 3 : 107 – 115 .
  • Pollak , E. and Pechukas , P. 1978 . Symmetry numbers, not statistical factors, should be used in absolute rate theory and Brønsted relations . J. Am. Chem. Soc. , 100 : 2984 – 2991 .
  • Fernándes-Ramos , A. , Ellington , B.A. , Meana-Pañeda , R. , Marques , J.M.C. and Truhlar , D.G. 2007 . Symmetry numbers and chemical reaction rates . Theor. Chem. Acc. , 118 : 813 – 826 .
  • Chorkendorff , I. and Niemantsverdriet , J.W. 2003 . Concepts of Modern Catalysis and Kinetics , Weinheim : Wiley-VCH .
  • Myers , A.L. and Prausnitz , J.M. 1965 . Thermodynamics of mixed gas adsorption . AIChE J. , 11 : 121 – 127 .
  • Krishna , R. , Paschek , D. and Baur , R. 2004 . Modeling the occupancy dependence of diffusivities in zeolites . Microporous Mesoporous Mater. , 76 : 233 – 246 .
  • Tuma , C. and Sauer , J. 2006 . Treating dispersion effects in extended systems by hybrid MP2:DFT calculations – protonation of isobutene in zeolite ferrierite . Phys. Chem. Chem. Phys. , 8 : 3955 – 3965 .
  • Cramer , C.J. 2004 . Essentials of Computational Chemistry: Theory and Models , 2nd , Chichester : Wiley .
  • Krishna, R., and Baur, R. (2002) Diffusion, Adsorption and Reaction in Zeolites: Modeling and Numerical issues; University of Amsterdam: Amsterdam http://www.science.uva.nl/research/cr/zeolite/ (http://www.science.uva.nl/research/cr/zeolite/) (Accessed: 1 December 2002 ).
  • Do , D.D. 1998 . Adsorption Analysis: Equilibria and Kinetics , London : Imperial College Press .
  • van den Bergh , J. , Ban , S. , Vlugt , T.J.H. and Kapteijn , F. 2009 . Modeling the loading dependence of diffusion in zeolites: The relevant site model . J. Phys. Chem. C , 113 : 17840 – 17850 .
  • van den Bergh , J. , Ban , S. , Vlugt , T.J.H. and Kapteijn , F. 2009 . Modeling the loading dependence of diffusion in zeolites: The relevant site model extended to mixtures in DDR-type zeolites . J. Phys. Chem. C , 113 : 21856 – 21865 .
  • Vos , A.M. , Schoonheydt , R.A. , De Proft , F. and Geerlings , P. 2003 . Reactivity descriptors and rate constants for acid zeolite catalyzed ethylation and isopropylation of benzene . J. Phys. Chem. B , 107 : 2001 – 2008 .
  • Arstad , B. , Kolboe , S. and Swang , O. 2004 . Theoretical investigation of arene alkylation by ethene and propene over acidic zeolites . J. Phys. Chem. B , 108 : 2300 – 2308 .
  • Namuangruk , S. , Pantu , P. and Limtrakul , J. 2004 . Alkylation of benzene with ethylene over faujasite zeolite investigated by the ONIOM method . J. Catal. , 225 : 523 – 530 .
  • Fernanda Zalazar , M. and Peruchena , N.M. 2007 . Topological analysis of the electronic charge density in the ethene protonation reaction catalyzed by acidic zeolite . J. Phys. Chem. A , 111 : 7848 – 7859 .
  • Nie , X.W. , Liu , X. , Song , C.S. and Guo , X.W. 2009 . Theoretical study on alkylation of benzene with ethanol and ethylene over H-ZSM-5 . Chin. J. Catal. , 30 : 453 – 458 .
  • Tuma , C. , Kerber , T. and Sauer , J. 2010 . The tert-butyl cation in H-zeolites - deprotonation to isobutene and conversion to surface alkoxides . Angew. Chemie Int. Ed. , 49 : 4678 – 4680 .
  • Degnan , T.F. , Morris Smith , C. and Venkat , C.R. 2001 . Alkylation of aromatics with ethylene and propylene: recent developments in commercial processes . Appl. Catal. A , 221 : 283 – 294 .
  • Guisnet , M. and Gilson , J.-P. , eds. 2002 . Zeolites for Cleaner Technologies , London : Imperial College Press .
  • Christensen , C.H. and Nørskov , J.K. 2008 . A molecular view of heterogeneous catalysis . J. Chem. Phys. , 128 : 182503
  • Gokhale , A.A. , Dumesic , J.A. and Mavrikakis , M. 2008 . On the mechanism of low-temperature water gas shift reaction on copper . J. Am. Chem. Soc. , 130 : 1402 – 1414 .
  • Nørskov , J.K. , Bligaard , T. , Rossmeisl , J. and Christensen , C.H. 2009 . Towards the computational design of solid catalysts . Nature Chem. , 1 : 37 – 46 .
  • Svelle , S. , Tuma , C. , Rozanska , X. , Kerber , T. and Sauer , J. 2009 . Quantum chemical modeling of zeolite-catalyzed methylation reactions: Toward chemical accuracy for barriers . J. Am. Chem. Soc. , 131 : 816 – 825 .
  • Zhao , Y. and Truhlar , D.G. 2008 . The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals . Theor. Chem. Acc. , 120 : 215 – 241 .
  • Chai , J.D. and Head-Gordon , M. 2009 . Long-range corrected double-hybrid density functionals . J. Chem. Phys. , 131 : 174105
  • Bučko , T. 2008 . Ab initio calculations of free-energy reaction barriers . J. Phys.: Condens. Matter , 20 : 064211
  • Bučko , T. , Benco , L. , Dubay , O. , Dellago , C. and Hafner , J. 2009 . Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling . J. Chem. Phys. , 131 : 214508
  • Dellago , C. , Bolhuis , P.G. and Geissler , P.L. 2002 . Transition path sampling . Adv. Chem. Phys. , 123 : 1 – 78 .
  • Nagumo , R. , Takaba , H. and Nakao , S. 2009 . Application of free energy calculations at an ultrahigh temperature for estimation of molecular diffusivities and permeabilities in zeolite nanopores at an ambient temperature . J. Phys. Chem. B , 113 : 13313 – 13321 .
  • Kärger , J. 2003 . Measurement of diffusion in zeolites - a never ending challenge . Adsorption , 9 : 29 – 35 .
  • Liu , X. , Newsome , D. and Coppens , M.-O. 2009 . Dynamic monte carlo simulations of binary self-diffusion in ZSM-5 . Microporous Mesoporous Mater. , 125 : 149 – 159 .
  • Gobin , O.C. , Reitmeier , S.J. , Jentys , A. and Lercher , J.A. 2009 . Comparison of the transport of aromatic compounds in small and large MFI crystals . J. Phys. Chem. C , 113 : 20435 – 20444 .
  • Schüring , A. , Gulín-González , J. , Vasenkov , S. and Fritzsche , S. 2009 . Quantification of the mass-transfer coefficient of the external surface of zeolite crystals by molecular dynamics simulations and analytical treatment . Microporous Mesoporous Mater. , 125 : 107 – 111 .
  • Zimmermann , N.E.R. , Smit , B. and Keil , F.J. 2010 . On the effects of the external surface on the equilibrium transport in zeolite crystals . J. Phys. Chem. C , 114 : 300 – 310 .
  • van Koningsveld , H. 1987 . On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy . Acta Crystallogr. , B43 : 127 – 132 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.