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4-Scale Model for Macromolecule Conversion over Mesoporous and Hierarchical Alumina Catalysts Full article

Journal Chemical Engineering Journal
ISSN: 1385-8947 , E-ISSN: 1873-3212
Output data Year: 2021, Volume: 405, Article number : 126551, Pages count : 14 DOI: 10.1016/j.cej.2020.126551
Tags Deactivation modeling; Hierarchical catalyst; Macromolecule conversion; Texture
Authors Parkhomchuk E.V. 1,2 , Bazaikin Y.V. 2,3,4 , Malkovich E.G. 2,3 , Lysikov A.I. 1,2 , Vorobieva E.E. 1,2 , Fedotov K.V. 5 , Kleymenov A.V. 5
Affiliations
1 Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russia
2 Novosibirsk State University, Novosibirsk, Russia
3 Sobolev Institute of Mathematics SB RAS, Novosibirsk, Russia
4 Faculty of Science, University of Hradec Kralove, Rokitanskeho 62, Hradec Kralove 50003, Czech Republic
5 Gazprom Neft, St. Petersburg 190000, Russia

Funding (3)

1 Federal Agency for Scientific Organizations 0303-2016-0010
2 Ministry of Science and Higher Education of the Russian Federation 075-15-2019-1613
3 University of Hradec Králové

Abstract: Mathematical model for macromolecule catalytic conversion in a flow reactor includes four interconnected numerical calculations of different scales for the following phenomena: effect of increasing the concentration of coke grains and their size (nanometers, scale of coke particles) on porosity, tortuosity, and specific area of the catalyst computing percolation graphs of the mesoporous and hierarchically porous catalysts (dozens of nanometers, scale of percolation graph); kinetic patterns for asphaltene conversion and catalyst deactivation in the mesoporous and hierarchically porous pellets (millimeters, catalyst pellet scale); macrokinetic model for reactor operation filled with mesoporous and hierarchically porous pellets (centimeters, reactor scale). Mathematical instruments involves both discrete (Lubachevsky-Stillinger, Dijkstra algorithm) and continuous (Fick's law, kinetic equations) methods. Rate constants for kinetic modeling of the reactor operation were extracted by approximating the experimental points for the conversion of asphaltenes at the conditions close to industrial ones by numerically obtained curves. Striking difference in the texture evolution of mesoporous and hierarchical catalysts, observed by both catalytic experiments and theory, during asphaltene conversion (HDAs) resulted in fast deactivation of the first catalyst while the second one showed a long-term stability. The model is an excellent tool for the targeted design of high-performance hierarchical catalysts and catalytic layers and gives new possibilities in selection of the catalyst preparation ways. © 2020 Elsevier B.V.
Cite: Parkhomchuk E.V. , Bazaikin Y.V. , Malkovich E.G. , Lysikov A.I. , Vorobieva E.E. , Fedotov K.V. , Kleymenov A.V.
4-Scale Model for Macromolecule Conversion over Mesoporous and Hierarchical Alumina Catalysts
Chemical Engineering Journal. 2021. V.405. 126551 :1-14. DOI: 10.1016/j.cej.2020.126551 WOS Scopus РИНЦ AN OpenAlex
Dates:
Submitted: Jun 9, 2020
Accepted: Aug 4, 2020
Published online: Aug 15, 2020
Published print: Feb 1, 2021
Identifiers:
Web of science: WOS:000623320500005
Scopus: 2-s2.0-85089581223
Elibrary: 45365315
Chemical Abstracts: 2020:1667234
OpenAlex: W3049487247
Citing:
DB Citing
Scopus 8
Web of science 7
Elibrary 6
OpenAlex 9
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