Prof. Matteo Maestri – Plenary Lecture – May 10th, 2021 – Material and papers cited during the talk
Multiscale modeling and analysis:
M. Maestri, “Escaping the trap of complication and complexity in multiscale microkinetic modelling of heterogeneous catalytic processes”, Chem. Commun., 53 (2017) 10244
Structure dependent microkinetic modeling and analysis:
R. Cheula, A. Soon, M. Maestri, “Prediction of morphological changes of catalyst materials under reaction conditions by combined ab initio thermodynamics and microkinetic modelling”, Catal. Sci. Technol., 8 (2018) 3493-3503
R. Cheula, M. Maestri, G. Mpourmpakis, “ Modeling Morphology and Catalytic Activity of Nanoparticle Ensembles Under Reaction Conditions”, ACS Catal., 10 (2020) 6149–6158
M. Maestri, E. Iglesia, “First-principles theoretical assessment of catalysis by confinement: NO–O2 reactions within voids of molecular dimensions in siliceous crystalline frameworks”, Phys. Chem. Chem. Phys., 20 (2018) 15725-15735
ZB. Ding, M. Maestri, “Development and Assessment of a Criterion for the Application of Brønsted–Evans–Polanyi Relations for Dissociation Catalytic Reactions at Surfaces”, Ind. Eng. Chem. Res., 58 (2019) 9864–9874
Operando-Raman annular reactor:
A. Maghsoumi, A. Ravanelli, F. Consonni, F. Nanni, A. Lucotti, M. Tommasini, A. Donazzi, and M. Maestri, “Design and testing of an operando-Raman annular reactor for kinetic studies in heterogeneous catalysis”, React. Chem. Eng., 2 (2017) 908 – 918
Reactive CFD of fixed-bed reactors:
M. Maestri, A. Cuoci, “Coupling CFD with detailed microkinetic modeling in heterogeneous catalysis”, Chem. Eng. Sci., 96 (2013) 106-117
T. Maffei, G. Gentile, S. Rebughini, M. Bracconi, F. Manelli, S. Lipp, A. Cuoci, M. Maestri, “A multiregion operator-splitting CFD approach for coupling microkinetic modeling with internal porous transport in heterogeneous catalytic reactors”, Chem. Eng. J., 283 (2016) 1392-1404
Reactive CFD of Fluidized-bed reactors:
R. Uglietti, M. Bracconi, M. Maestri, “Coupling CFD–DEM and microkinetic modeling of surface chemistry for the simulation of catalytic fluidized systems”, React. Chem. Eng., 3 (2018) 527-539
D. Micale, R. Uglietti, M. Bracconi, M. Maestri, “Coupling Euler–Euler and Microkinetic Modeling for the Simulation of Fluidized Bed Reactors: an Application to the Oxidative Coupling of Methane”, Ind. Eng. Chem. Res., (2021), in press
Speed-up techniques:
M. Bracconi, M. Maestri, A. Cuoci, “In situ adaptive tabulation for the CFD simulation of heterogeneous reactors based on operator‐splitting algorithm”, AIChE J., 63 (2017) 95-104
S. Rebughini, A. Cuoci, A. G. Dixon, M. Maestri, “Cell agglomeration algorithm for coupling microkinetic modeling and steady-state CFD simulations of catalytic reactors”, Comput. Chem. Eng., 97 (2017) 175-182
R. Uglietti, M. Bracconi, M. Maestri, “Development and assessment of speed-up algorithms for the reactive CFD–DEM simulation of fluidized bed reactors”, React. Chem. Eng., 5 (2020) 278-288
Coupling first-principles kinetics and CFD:
M. Bracconi, M. Maestri, “Training set design for machine learning techniques applied to the approximation of computationally intensive first-principles kinetic models”, Chem. Eng. J., 400 (2020) 125469
Hierarchical approach to Chemical Reaction Engineering:
S. Rebughini, A. Cuoci, M. Maestri, “Hierarchical analysis of the gas-to-particle heat and mass transfer in micro packed bed reactors”, Chem. Eng. J., 289 (2016) 471-478
S. Rebughini, M. Bracconi, A. G. Dixon, M. Maestri, “A hierarchical approach to chemical reactor engineering: an application to micro packed bed reactors”, React. Chem. Eng., 3 (2018) 25-33
M. Bracconi, M. Ambrosetti, M. Maestri, G. Groppi, E. Tronconi, “A fundamental analysis of the influence of the geometrical properties on the effective thermal conductivity of open-cell foams”, Chem. Eng. Process, 129 (2018) 181-189
M. Bracconi, M. Ambrosetti, M. Maestri, G. Groppi, E. Tronconi, “A fundamental investigation of gas/solid mass transfer in open-cell foams using a combined experimental and CFD approach”, Chem. Eng. J., 352 (2018) 558-571
M. Bracconi, M. Ambrosetti, O. Okafor, V. Sans, X. Zhang, X. Ou, C. Pereira Da Fonte, X. Fan, M. Maestri, G. Groppi, E. Tronconi, “Investigation of pressure drop in 3D replicated open-cell foams: Coupling CFD with experimental data on additively manufactured foams”, Chem. Eng. J., 377 (2019) 120123
M. Ambrosetti, M. Bracconi, M. Maestri, G. Groppi, E. Tronconi, “Packed foams for the intensification of catalytic processes: assessment of packing efficiency and pressure drop using a combined experimental and numerical approach”, Chem. Eng. J., 382 (2020) 122801
M. Bracconi, M. Ambrosetti, M. Maestri, G. Groppi, E. Tronconi, “Analysis of the effective thermal conductivity of isotropic and anisotropic Periodic Open Cellular Structures for the intensification of catalytic processes”, Chem. Eng. Process, 158 (2020) 108169
Software Repository and media:
Github repository: Multiscale Catalysis Group
Please subscribe our Youtube channel: MultiscaleCatalysisPolimi