Article In: orcid
Automation of Data-Driven Rate Equation Screening for Heterogeneously Catalyzed Reactions
Industrial & Engineering Chemistry Research
— 2022 — ACS Publications
Key information
Authors:
Published in
09/09/2022
Abstract
Automating the generation of suitable kinetic models could dramatically improve its application to novel reactions. Therefore, a software tool was developed to automatically propose rate equations for a catalytic reaction, purely based on experimental data. The tool screens initial rate equations (from a comprehensive, theoretical, physically meaningful library) by comparing their predicted trends with those present in the experimental data, thereby eliminating the rate equations that cannot reproduce the trends in the data. Afterward, the feasible rate equations are ranked based on trend similarity, resulting in an ordered list of rate equations ready for regression. For most of the tested literature datasets, the tool proposed the same rate equation as experienced researchers. This is a key first step into the automation of kinetic modeling that, once generalized, will allow its widespread use in the understanding of catalytic reactions.
Publication details
Authors in the community:
Vasco António Correia Saltão
ist425796
Pedro Simão Freitas Mendes
ist163499
Publication version
NA - Not Applicable
Publisher
ACS Publications
Link to the publisher's version
https://pubs.acs.org/doi/10.1021/acs.iecr.2c01920
Title of the publication container
Industrial & Engineering Chemistry Research
First page or article number
13841
Last page
13853
Volume
61
Issue
37
ISSN
0888-5885
GovDoc
Fields of Science and Technology (FOS)
chemical-sciences - Chemical sciences
Keywords
- Heterogeneous Catalysis
- Chemical Engineering
Publication language (ISO code)
eng - English
Alternative identifier (URI)
https://doi.org/10.1021/acs.iecr.2c01920
Rights type:
Only metadata available