Computationally efficient incorporation of microkinetics into resolved-particle CFD simulations of fixed-bed reactors
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Even with the steady-state simplification, evaluating surface kinetics still poses a severe computational bottleneck.
“Even with that simplification, evaluating the surface kinetics still poses a severe computational bottleneck.1,7,[18][19][20]”
From Efficient neural network models of chemical kinetics using a latent asinh rate transformation (2023) · cites this paper as [19]
Surrogate models like splines have been extensively used to map pre-computed steady-state solutions of chemical kinetics for accelerating reactor simulations or subsystems of the reactor.
“Surrogate models like splines have been extensively used to map pre-computed steady-state solutions of chemical kinetics for accelerating reactor simulations 14,15,19,[26][27][28][29] or even subsystems of the reactor 30,31 .”
From Efficient neural network models of chemical kinetics using a latent asinh rate transformation (2023) · cites this paper as [19]
Cites
NEW METHOD FOR PREDICTION OF BINARY GAS-PHASE DIFFUSION COEFFICIENTS
Fuller, E. N., Schettler, P. D., & Giddings, J. C. (1966) · Industrial & Engineering Chemistry · doi:10.1021/ie50677a007 · Cited by 2,515 · see citing works
Matera, S., Maestri, M., Cuoci, A., & Reuter, K. (2014) · ACS Catalysis · doi:10.1021/cs501154e · Cited by 92 · see citing works
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Computational Fluid Dynamics of Reacting Flows at Surfaces: Methodologies and Applications
Micale, D., Ferroni, C., Uglietti, R., Bracconi, M., & Maestri, M. (2022) · Chemie Ingenieur Technik · doi:10.1002/cite.202100196 · Cited by 41 · see citing works
Döppel, F. A., & Votsmeier, M. (2022) · Chemical Engineering Science · doi:10.1016/j.ces.2022.117964 · Cited by 38 · see citing works
Efficient neural network models of chemical kinetics using a latent asinh rate transformation
Döppel, F. A., & Votsmeier, M. (2023) · Reaction Chemistry & Engineering · doi:10.1039/d3re00212h · Cited by 24 · see citing works
- Authors
- Partopour, B., & Dixon, A. G.
- Affiliations
- Worcester Polytechnic Institute (US)
- Corresponding author
- Dixon, Anthony G.
- Venue
- Computers & Chemical Engineering
- Publisher
- Elsevier BV
- Published
- 2016-05
- Volume
- 88
- Pages
- 126-134
- ISSN
- 0098-1354 (ISSN-L)
- OpenAlex
- W2284929018
- Cited by
- 62
- References
- 2
- Citations by year
- 2026: 5 · 2025: 6 · 2024: 9 · 2023: 2 · 2022: 5 · 2021: 3 · 2020: 5 · 2019: 5 · 2018: 9 · 2017: 10 · 2016: 3
- FWCI
- 7.79
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Computers & Chemical Engineering (publishedVersion)
- Funders
- American Chemical Society Petroleum Research Fund
- Topics
- Physical Sciences › Engineering › Computational Mechanics › Heat and Mass Transfer in Porous Media
- Physical Sciences › Engineering › Computational Mechanics › Granular flow and fluidized beds
- Physical Sciences › Chemical Engineering › Catalysis › Catalysis and Oxidation Reactions
- Keywords
- microkinetics, fixed-bed reactor, catalyst particles, methanol partial oxidation, transport-reaction coupling, computational efficiency
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