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Automatic Mechanism and Kinetic Model Generation for Gas‐ and Solution‐Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges

Automatic Mechanism and Kinetic Model Generation for Gas‐ and Solution‐Phase Processes: A... ABSTRACT Completely automated mechanism generation of detailed kinetic models is within reach in the coming decade. The recent developments in this field of chemical reaction engineering are anticipated to lead to some groundbreaking discoveries in the future, extending our fundamental understanding and resolving many of today's society problems such as energy production and conversion, emission reduction, greener chemical production processes, etc. In the present review, the focus is on the core of these automated mechanism generation for gas‐phase and solution‐phase processes that is on how the reaction kinetics and thermodynamic and transport properties of species are estimated and calculated starting from the fundamental elements of the software. With tasks such as the definition of reaction rules and reaction families, the unambiguous representation of species, and the choice of different termination criteria, generating a good reaction mechanism is still not as simple as pressing a “run” button. One of the main challenges that still needs to be overcome is how to deal with data scarcity and the combination with affordable computational chemistry calculations seems the logical step forward. The best practices are illustrated in a butane pyrolysis case study, which also exposes the challenges in the field of automatic kinetic model generation. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png International Journal of Chemical Kinetics Wiley

Automatic Mechanism and Kinetic Model Generation for Gas‐ and Solution‐Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges

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References (249)

Publisher
Wiley
Copyright
Copyright © 2015 Wiley Periodicals, Inc., A Wiley Company
ISSN
0538-8066
eISSN
1097-4601
DOI
10.1002/kin.20902
Publisher site
See Article on Publisher Site

Abstract

ABSTRACT Completely automated mechanism generation of detailed kinetic models is within reach in the coming decade. The recent developments in this field of chemical reaction engineering are anticipated to lead to some groundbreaking discoveries in the future, extending our fundamental understanding and resolving many of today's society problems such as energy production and conversion, emission reduction, greener chemical production processes, etc. In the present review, the focus is on the core of these automated mechanism generation for gas‐phase and solution‐phase processes that is on how the reaction kinetics and thermodynamic and transport properties of species are estimated and calculated starting from the fundamental elements of the software. With tasks such as the definition of reaction rules and reaction families, the unambiguous representation of species, and the choice of different termination criteria, generating a good reaction mechanism is still not as simple as pressing a “run” button. One of the main challenges that still needs to be overcome is how to deal with data scarcity and the combination with affordable computational chemistry calculations seems the logical step forward. The best practices are illustrated in a butane pyrolysis case study, which also exposes the challenges in the field of automatic kinetic model generation.

Journal

International Journal of Chemical Kinetics – Wiley

Published: Apr 1, 2015

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