Abstract
This chapter deals with the application of chemical reaction engineering and computational fluid dynamics (CFD) for the analysis and assessment of the interactions between mass and heat transport and chemical reactions. In the first part of the Chapter, we review fundamental concepts of chemical reaction engineering, by showing the potential impact of transport phenomena at the macroscale on the observed functionality of the catalytic material. This includes both the effect of the distribution of the residence times in the reactor and the impact of internal and external transport phenomena. In the second part, we illustrate modern approaches to catalytic reaction engineering based on CFD simulations. In particular, we present the algorithms to couple microkinetic models and kinetic Monte Carlo (kMC) simulations with CFD. The potentialities of the method are assessed by means of a showcase of the CFD-based analysis of a spectroscopic cell for operando experiments. This example clearly shows that transport artifacts in standard equipment may lead to an erroneous interpretation of the experiments if not properly accounted for.
Keywords
- Computational Fluid DynamicsComputational Fluid Dynamics
- Computational Fluid DynamicsComputational Fluid Dynamics Simulation
- Residence Time distributionResidence Time Distribution
- Molar Flux
- Kinetic Monte Carlo Simulation
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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“Operando Studies in Heterogeneous Catalysis”.
Edited by Irene M.N. Groot and Joost W.M. Frenken, Leiden University, The Netherlands.
Springer.
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References
O. Deutschmann, Modeling and Simulation of Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System (Wiley, 2013)
M.P. Dudukovic, Science 325, 698 (2009)
M.K. Sabbe, M.-F. Reyniers, K. Reuter, Catal. Sci. Technol. 2, 2010 (2012)
M. Maestri, K. Reuter, Angew. Chem. Int. Ed. 50, 1194 (2011)
M. Salciccioli, M. Stamatakis, S. Caratzoulas, D.G. Vlachos, Chem. Eng. Sci. 66, 4319 (2011)
G.F. Froment, K.B. Bischoff, J. De Wilde, Chemical Reactor Analysis and Design, vol. 2 (Wiley, New York, 1990)
K. Reuter, D. Frenkel, M. Scheffler, arXiv:cond-mat/0408080 (2004)
M.R. Charest, C.P. Groth, Ö.L. Gülder, Combust. Theor. Model. 14, 793 (2010)
S. Chapman, T.G. Cowling, The Mathematical Theory of Non-uniform Gases: An Account of the Kinetic Theory of Viscosity, Thermal Conduction and Diffusion in Gases (Cambridge University Press, 1970)
T. Coffee, J. Heimerl, Combust. Flame 43, 273 (1981)
R.B. Bird, W.E. Stewart, E.N. Lightfoot, Transport Phenomena, 2nd edn. (Wiley, New York, 2002)
C.R. Wilke, J. Chem. Phys. 18, 517 (1950)
S. Mathur, P.K. Tondo, S.C. Saxena, Mol. Phys. 12, 569 (1967)
M. Maestri, A. Beretta, T. Faravelli, G. Groppi, E. Tronconi, D.G. Vlachos, Chem. Eng. Sci. 63, 2657 (2008)
M. Maestri, D.G. Vlachos, A. Beretta, G. Groppi, E. Tronconi, A.I.Ch.E. J. 55, 993 (2009)
M. Maestri, A. Cuoci, Chem. Eng. Sci. 96, 106 (2013)
M.D. Smooke, R.E. Mitchell, D.E. Keyes, Combust. Sci. Technol. 67, 85 (1986)
H. Jasak, A. Jemcov, Z. Tukovic, International Workshop on Coupled Methods in Numerical Dynamics (2007), p. 1
S. Matera, K. Reuter, Catal. Lett. 133, 156 (2009)
S. Matera, K. Reuter, arXiv:1006.0343 (2010)
S. Matera, K. Reuter, Phys. Rev. B 82, 085446 (2010)
S. Matera, M. Maestri, A. Cuoci, K. Reuter, ACS Catal. 4, 4081 (2014)
A. Armaou, I.G. Kevrekidis, C. Theodoropoulos, Comput. Chem. Eng. 29, 731 (2005)
A. Bindal, M.G. Ierapetritou, S. Balakrishnan, A. Armaou, A.G. Makeev, I.G. Kevrekidis, Chem. Eng. Sci. 61, 779 (2006)
C. Gear, I.G. Kevrekidis, arXiv:physics/0211043 (2002)
C.W. Gear, J. Li, I.G. Kevrekidis, Phys. Lett. A 316, 190 (2003)
W. Gear, I. Kevrekidis, J. Hyman, P. Kevrekidis, O. Runborg, C. Theodoropoulos, Commun. Math. Sci. (2003)
I.G. Kevrekidis, C.W. Gear, G. Hummer, AlChE J. 50, 1346 (2004)
I.G. Kevrekidis, C.W. Gear, J.M. Hyman, P.G. Kevrekidid, O. Runborg, C. Theodoropoulos, Commun. Math. Sci. 1, 715 (2003)
A. Roberts, I. Kevrekidis, ANZIAM J. 46, 637 (2005)
G. Samaey, I.G. Kevrekidis, D. Roose, Multiscale Modelling and Simulation (Springer, 2004), p. 93
G. Samaey, D. Roose, I.G. Kevrekidis, Multiscale Model. Simul. 4, 278 (2005)
C. Schaefer, A. Jansen, J. Chem. Phys. 138, 054102 (2013)
L.J. Broadbelt, R.Q. Snurr, Appl. Catal. A 200, 23 (2000)
D.J. Dooling, L.J. Broadbelt, Ind. Eng. Chem. Res. 40, 522 (2001)
D. Majumder, L.J. Broadbelt, AlChE J. 52, 4214 (2006)
A. Stierle, A.M. Molenbroek, MRS Bull. 32, 1001 (2007)
M. Maestri, D. Livio, A. Beretta, G. Groppi, Ind. Eng. Chem. Res. 53, 10914 (2014)
M. Maestri, D.G. Vlachos, A. Beretta, G. Groppi, E. Tronconi, AlChE J. 55, 993 (2009)
T. Maffei, S. Rebughini, G. Gentile, S. Lipp, A. Cuoci, M. Maestri, Chem. Ing. Tech. 86, 1099 (2014)
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Rebughini, S., Bracconi, M., Cuoci, A., Maestri, M. (2017). Catalysis Engineering: From the Catalytic Material to the Catalytic Reactor. In: Frenken, J., Groot, I. (eds) Operando Research in Heterogeneous Catalysis. Springer Series in Chemical Physics, vol 114. Springer, Cham. https://doi.org/10.1007/978-3-319-44439-0_8
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