Multiscale modeling of reaction and diffusion in zeolites: From the molecular level to the reactor

Soft Materials

Volumn 10, Issue 1-3, 2012, Pages 179-201

  Hansen, Niels ^a   Keil, Frerich J ^a  

^a HAMBURG UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

Alkylation; Molecular dynamics; Monte Carlo; Multiscale modeling; Zeolites

Indexed keywords

ADSORBED SPECIES; ANALYTICAL THEORY; CATALYTICALLY ACTIVE CENTERS; CATALYZED REACTIONS; CONTINUUM DESCRIPTION; DIFFUSION COEFFICIENTS; DIFFUSIVITIES; ELEMENTARY REACTION; FIXED-BED REACTORS; H-ZSM-5; IDEAL ADSORBED SOLUTION THEORY; INTRINSIC RATES; MAXWELL-STEFAN FORMULATIONS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR LEVELS; MONTE CARLO; MULTI-COMPONENT DIFFUSION; MULTI-SCALE APPROACHES; MULTI-SCALE MODELING; QUANTUM CHEMICAL CALCULATIONS; REACTION DIFFUSION EQUATIONS; TRANSITION STATE THEORIES; ZEOLITE CRYSTALS;

ADSORPTION ISOTHERMS; ALKYLATION; BENZENE; CHEMICAL REACTORS; ETHYLENE; HIERARCHICAL SYSTEMS; LINEAR EQUATIONS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; QUANTUM THEORY; REACTION RATES; SILICATE MINERALS; ZEOLITES;

MONTE CARLO METHODS;

EID: 84857201254     PISSN: 1539445X     EISSN: 15394468     Source Type: Journal    
DOI: 10.1080/1539445X.2011.599708     Document Type: Article

References (71)

1. Davis, M.E. (2002) Ordered porous materials for emerging applications. Nature 417: 813-821. (Pubitemid 34685481)
2. Yilmaz, B., and Müller, U. (2009) Catalytic applications of zeolites in chemical industry. Top. Catal. 52:888-895.
3. Vermeiren, W., and Gilson, J.-P. (2009) Impact of zeolites on the petroleum and petrochemical industry. Top. Catal. 52:1131-1161.
4. Keil, F.J. (2010) Molecular simulation of adsorption in zeolites and carbon nanotubes. In Adsorption and Phase Behavior in Nanochannels and Nanotubes; Dunne, L.J., and Manos, G., eds.; Springer: Dordrecht, pp. 9-40.
5. Smit, B., and Maesen, T.L.M. (2008) Towards a molecular understanding of shape selectivity. Nature 451:671-678. (Pubitemid 351220567)
6. Smit, B., and Maesen, T.L.M. (2008) Molecular simulations of zeolites: Adsorption, diffusion, and shape selectivity. Chem. Rev. 108:4125-4184.
7. Krishna, R. (2009) Describing the diffusion of guest molecules inside porous structures. J. Phys. Chem. C 113:19756-19781.
8. Baur, R., and Krishna, R. (2005) A moving bed reactor concept for alkane isomerization. Chem. Eng. J. 109:107-113.
9. Krishna, R., and Baur, R. (2005) On the Langmuir-Hinshelwood formulation for zeolite catalysed reactions. Chem. Eng. Sci. 60:1155-1166. (Pubitemid 39648983)
10. 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. (Pubitemid 46660697)
11. Krishna, R., and Baur, R. (2003) Modeling issues in zeolite based separation processes. Sep. Purif. Technol. 33:213-254.
12. 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.
13. Grotendorst, J., Attig, N., Blügel, S., and Marx, D., eds. (2009) Multiscale Simulation Methods in Molecular Sciences. Jülich Supercomputing Centre: Jülich.
14. Sherwood, P., Brooks, B.R., and Sansom, M.S.P. (2008) Multiscale methods for macromolecular simulations. Curr. Opin. Struct. Biol. 18:630-640.
15. Kǒcí, 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.
16. 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.
17. Santiso, E.E., and Gubbins, K.E. (2004) Multi-scale molecular modeling of chemical reactivity. Mol. Sim. 30:699-748. (Pubitemid 40034082)
18. 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. (Pubitemid 34222913)
19. 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. (Pubitemid 43589062)
20. Baeurle, S.A. (2009) Multiscale modeling of polymer materials using field-theoretic methodologies: A survey about recent developments. J. Math. Chem. 46:363-426.
21. 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.
22. 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.
23. 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.
24. 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.
25. 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. (Pubitemid 128349797)
26. Theodorou, D.N. (2005) Hierarchical modeling of amorphous polymers. Comput. Phys. Commun. 169:82-88. (Pubitemid 40890583)
27. 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.
28. Stone, A.J. (2008) Intermolecular potentials. Science 321:787-789.
29. 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.
30. 3 temperature programmed desorption curves using an ab initio force field. J. Phys. Chem. C 113:16051-16057.
31. 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.
32. Aris, R. (1975) The Mathematical Theory of Diffusion and Reaction in Permeable Catalysts; Clarendon Press: Oxford.
33. 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.
34. Hänggi, P., Talkner, P., and Borkovec, M. (1990) Reaction-rate theory: Fifty years after Kramers. Rev. Mod. Phys. 62:251-341.
35. 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.
36. Eyring, H. (1935) The activated complex in chemical reactions. J. Chem. Phys. 3:107-115.
37. 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.
38. 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.
39. Chorkendorff, I., and Niemantsverdriet, J.W. (2003) Concepts of Modern Catalysis and Kinetics; Wiley-VCH: Weinheim.
40. Myers, A.L., and Prausnitz, J.M. (1965) Thermodynamics of mixed gas adsorption. AIChE J. 11:121-127.
41. Krishna, R., Paschek, D., and Baur, R. (2004) Modeling the occupancy dependence of diffusivities in zeolites. Microporous Mesoporous Mater. 76:233-246. (Pubitemid 39471017)
42. 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.
43. Cramer, C.J. (2004) Essentials of Computational Chemistry: Theory and Models, 2nd ed.; Wiley: Chichester.
44. 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/, 1 December 2002.
45. Do, D.D. (1998) Adsorption Analysis: Equilibria and Kinetics; Imperial College Press: London.
46. 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.
47. 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.
48. 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.
49. 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.
50. 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.
51. 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. (Pubitemid 47310926)
52. 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.
53. 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.
54. 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. (Pubitemid 34524116)
55. Guisnet, M., and Gilson, J.-P., eds. (2002) Zeolites for Cleaner Technologies; Imperial College Press: London.
56. Christensen, C.H., and Nørskov, J.K. (2008) A molecular view of heterogeneous catalysis. J. Chem. Phys. 128:182503.
57. 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. (Pubitemid 351171021)
58. Nørskov, J.K., Bligaard, T., Rossmeisl, J., and Christensen, C.H. (2009) Towards the computational design of solid catalysts. Nature Chem. 1:37-46.
59. 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.
60. 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.
61. Chai, J.D., and Head-Gordon, M. (2009) Long-range corrected double-hybrid density functionals. J. Chem. Phys. 131:174105.
62. Bǔcko, T. (2008) Ab initio calculations of free-energy reaction barriers. J. Phys.: Condens. Matter 20:064211.
63. Bǔcko, 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.
64. Dellago, C., Bolhuis, P.G., and Geissler, P.L., (2002) Transition path sampling. Adv. Chem. Phys. 123:1-78.
65. 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.
66. Kärger, J. (2003) Measurement of diffusion in zeolites - a never ending challenge. Adsorption 9:29-35.
67. 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.
68. 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.
69. Schüring, A., Gulín-González, J., Vasenkov, S., and Fritzsche, S. (2009) Quantification of the masstransfer coefficient of the external surface of zeolite crystals by molecular dynamics simulations and analytical treatment. Microporous Mesoporous Mater. 125:107-111.
70. 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.
71. 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.