Integrated multiscale methodology for virtual prototyping of porous catalysts

Industrial and Engineering Chemistry Research

Volumn 50, Issue 23, 2011, Pages 12904-12914

  Novak V ^a   Koci P ^a   Stepanek F ^a   Marek, M ^a  

^a INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE METALS; AFTER-TREATMENT; AUTOMOTIVE EXHAUST; BIMODAL PORE SIZE DISTRIBUTION; CATALYST PERFORMANCE; CATALYST STRUCTURES; CATALYTIC MONOLITH REACTORS; CATALYTIC MONOLITHS; CATALYTIC SURFACE AREA; DIGITAL RECONSTRUCTION; FULL-SCALE MODELS; MACRO-POROSITY; MACROPORES; METAL NANOPARTICLES; METAL SOLUTIONS; MORPHOLOGICAL FEATURES; MULTISCALES; PARAMETRIC STUDY; POROUS CATALYSTS; POROUS STRUCTURES; POROUS SUPPORT; PREPARATION CONDITIONS; PRIMARY PARTICLES; REACTION CONDITIONS; SUPPORTING MATERIAL; VIRTUAL PROTOTYPING; VOLUME OF FLUID METHOD; WASHCOATS;

CATALYST ACTIVITY; EXHAUST GASES; METALS; MICROSTRUCTURE; PORE SIZE; REACTION RATES; SIZE DISTRIBUTION; THREE DIMENSIONAL; THREE DIMENSIONAL COMPUTER GRAPHICS; TRANSPORT PROPERTIES;

CATALYST SUPPORTS;

EID: 82555165536     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie2003347     Document Type: Article

References (40)

1. Digne, M.; Sautet, P.; Raybaud, P.; Euzen, P.; Toulhoat, H. Use of DFT to achieve a rational understanding of acid-basic properties of γ-alumina surfaces J. Catal. 2004, 226, 54-68
2. Norskov, J. K.; Scheffler, M.; Toulhoat, H. Density functional theory in surface science and heterogeneous catalysis MRS Bull. 2006, 31, 669-674 (Pubitemid 44529624)
3. Chorkendorff, I.; Niemantsverdriet, J. W. Concepts of Modern Catalysis and Kinetics; Wiley-VCH: Weinheim, Germany, 2003.
4. Coppens, M. O. In Structuring Catalyst Nanoporosity; Cybulski, A. J.; Moulijn, J. A., Eds.; CRC Taylor and Francis: Boca Raton, FL, 2006; Chapter 22.
5. Kosek, J.; Štěpánek, F.; Marek, M. Modelling of transport and transformation processes in porous and multiphase bodies Adv. Chem. Eng. 2005, 30, 137-203 (Pubitemid 43589064)
6. Torquato, S. Random Heterogeneous Materials: Microstructure and Macroscopic Properties; Springer-Verlag: New York, 2002.
7. Kočí, P.; Novák, V.; Štěpánek, F.; Marek, M.; Kubíček, M. Multi-scale modelling of reaction and transport in porous catalyst Chem. Eng. Sci. 2010, 65, 412-419
8. Novák, V.; Štěpánek, F.; Kočí, P.; Marek, M.; Kubíček, M. Evaluation of local pore sizes and transport properties in porous catalysts Chem. Eng. Sci. 2010, 65, 2352-2360
9. Kohout, M.; Collier, A. P.; Štěpánek, F. Effective thermal conductivity of wet particle assemblies Int. J. Heat Mass Transfer 2004, 47, 5565-5574 (Pubitemid 39393874)
10. Štěpánek, F.; Marek, M.; Adler, P. M. Modeling capillary condensation hysteresis cycles in reconstructed porous media AIChE J. 1999, 45, 1901-1912 (Pubitemid 29446526)
11. Štěpánek, F.; Šoóš, M.; Rajniak, P. Characterisation of porous media by the virtual capillary condensation method Colloids Surf. A 2007, 300, 11-20 (Pubitemid 46575199)
12. 3 catalyst Chem. Eng. Sci. 2006, 61, 3240-3249
13. Kočí, P.; Štěpánek, F.; Kubíček, M.; Marek, M. Modelling of micro/nanoscale concentration and temperature gradients in porous supported catalysts Chem. Eng. Sci. 2007, 62, 5380-5385 (Pubitemid 47268342)
14. Kočí, P.; Štěpánek, F.; Kubíček, M.; Marek, M. Pore-scale modelling of nonisothermal reaction phenomena in digitally reconstructed porous catalyst Mol. Simul. 2007, 33, 369-377 (Pubitemid 46761306)
15. Štěpánek, F.; Marek, M.; Hanika, J.; Adler, P. M. Mesoscale modeling in multiphase catalysis Catal. Today 2001, 66, 249-254 (Pubitemid 32420833)
16. Marek, M.; Grof, Z.; Kočí, P.; Kohout, M.; Kosek, J.; Štěpánek, F. Multiscale modelling of transport, reaction and phase change in heterogeneous media Chem. Eng. Jpn. 2007, 40, 879-889
17. x storage and desulfation: Comparison with conventional impregnated catalyst Microporous Mesoporous Mater. 2008, 113, 277-285
18. 3 catalysts prepared by supercritical deposition Catal. Today 2005, 99, 365-373
19. Lindlar, B.; Kogelbauer, A.; Kooyman, P. J.; Prins, R. Synthesis of large pore silica with a narrow pore size distribution Microporous Mesoporous Mater. 2001, 44-45, 89-94 (Pubitemid 32657114)
20. Sokolov, S.; Ortel, E.; Kraehnert, R. Mesoporous titania films with adjustable pore size coated on stainless steel substrates Mater. Res. Bul. 2009, 44, 2222-2227
21. 0.06 on γ -alumina: A stable catalyst for oxidative dehydrogenation of ethane Applied Catal. A 2005, 278, 187-194
22. 2 ex Nitrate Catalysts: Impregnation, Drying, and Thermal Treatments Chem. Mater. 2008, 20, 2921-2931 (Pubitemid 351744575)
23. Bezemer, G. L.; Bitter, J. H.; Kuipers, H. P. C. E.; Oosterbeek, H.; Holewijn, J. E.; Xu, X. D.; Kapteijn, F.; van Dillen, A. J.; de Jong, K. P. Cobalt particle size effects in the Fischer-Tropsch reaction studied with carbon nanofiber supported catalysts J. Am. Chem. Soc. 2006, 128, 3956-3964
24. Liu, X.; Khinast, J. G.; Glasser, B. J. A parametric investigation of impregnation and drying of supported catalysts Chem. Eng. Sci. 2008, 63, 4517-4530
25. Liu, X.; Khinast, J. G.; Glasser, B. J. Drying of supported catalysts: A comparison of model predictions and experimental measurements of metal profiles Ind. Eng. Chem. Res. 2010, 49, 2649-2657
26. Novák, V.; Kočí, P.; Štěpánek, F.; Marek, M.; Kubíček, M. Simulated preparation of supported porous catalyst and evaluation of its reaction-transport properties Comput. Chem. Eng. 2011, 35, 964-972
27. Štěpánek, F.; Ansari, M. A. Computer simulation of granule microstructure formation Chem. Eng. Sci. 2005, 60, 4019-4029 (Pubitemid 40665428)
28. Greg, S. J.; Sing, K. S.W. Adsorption, Surface Area and Porosity; Academic Press: New York, 1982.
29. Notay, Y. An aggregation-based algebraic multigrid method ETNA; 2010, 37, 123 - 146.
30. Eames, I. W.; Marr, N.; Sabir, H. The evaporation coefficient of water: a review Int. J. Heat Mass Tramsfer 1999, 40, 2963-2973 (Pubitemid 127408386)
31. Yu, Y. X.; Gao, G. H.; Li, Y. G. Surface tension for aqueous electrolyte solutions by the modified mean spherical approximation Fluid Phase Equilib. 2000, 173, 23-38
32. Prat, M. Recent advances in pore-scale models for drying of porous media Chem. Eng. J. 2002, 86, 153-164 (Pubitemid 34452088)
33. Polte, J.; Erler, R.; Thunemann, A. F.; Emmerling, F.; Kraehnert, R. SAXS in combination with a free liquid jet for improved time-resolved in situ studies of the nucleation and growth of nanoparticles Chem. Commun. 2010, 46, 9209-9211
34. Deutschmann, O.; Tischer, S.; Kleditzsch, S.; Janardhanan, V.; Correa, C.; Chatterjee, D.; Warnatz, J. DETCHEM Manual, version 2.0; DETCHEM: Karlsruhe, Germany, 2005.
35. Starý, T.; Šolcová, O.; Schneider, P.; Marek, M. Effective diffusivities and pore-transport characteristics of washcoated ceramic monolith for automotive catalytic converter Chem. Eng. Sci. 2006, 278, 5934-5943 (Pubitemid 44107884)
36. Zhang, F.; Hayes, R. E.; Kolaczkowski, S. T. A new technique to measure the effective diffusivity in the washcoat of a monolith reactor Chem. Eng. Res. Des. 2004, 82 (A4) 481-489 (Pubitemid 38673153)
37. Poling, B. E.; Prausnitz, J. M.; OConnel, J. P. The Properties of Gases and Liquids; McGraw Hill: New York, 2001.
38. Voltz, S.; Morgan, C.; Liederman, D.; Jacob, S. Kinetic Study of Carbon Monoxide and Propylene Oxidation on Platinum Catalysts Ind. Chem. Prod. Res. Develop. 1973, 12, 294-301
39. Güthenke, A.; Chatterjee, D.; Weibel, M.; Krutzsch, B.; Kočí, P.; Marek, M.; Nova, I.; Tronconi, E. Current status of modelling lean exhaust gas aftertreatment catalysts Adv. Chem. Eng. 2007, 33, 103-211
40. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes in FORTRAN: The Art of Scientific Computing; Cambridge University Press: Cambridge, UK, 1992.