Automation of Data-Driven Rate Equation Screening for Heterogeneously Catalyzed Reactions

09/09/2022

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.

Autores da comunidade :

• 

  V

  Vasco António Correia Saltão

  ist425796

• 

  F

  Filipe José Da Cunha Monteiro Gama Freire

  ist12051

  Afiliações e fontes

  IST > CERENA

  Centro de Recursos Naturais e Ambiente

  IST > DEQ

  Departamento de Engenharia Química

• 

  P

  Pedro Simão Freitas Mendes

  ist163499

  Afiliações e fontes

  De: orcid

  ID: 118746870

NA - Versão desconhecida

ACS Publications

https://pubs.acs.org/doi/10.1021/acs.iecr.2c01920

Industrial & Engineering Chemistry Research

13841

13853

61

37

0888-5885

10.1021/acs.iecr.2c01920

chemical-sciences - Química

Palavras-chave

• Heterogeneous Catalysis
• Chemical Engineering

eng - Inglês

https://doi.org/10.1021/acs.iecr.2c01920