Chemical Kinetics: A CS Perspective

Chemical kinetics has played a critical role in understanding phenomena such as global climate change and photochemical smog, and researchers use it to analyze chemical reactors and alternative fuels. When computing is applied to the development of detailed chemical kinetic models, it allows scienti...

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Bibliographic Details
Published in:Computing in science & engineering 2016-09, Vol.18 (5), p.48-55
Main Authors: Mehta, Dinesh P., Dean, Anthony M., Kouri, Tina M.
Format: Article
Language:English
Subjects:
Algorithms
Alternative fuels
Chemical elements
chemical kinetics
Chemical reactors
Climate change
Computation
computational chemistry
Consistency
Gases
graph applications
Kinetic theory
Photochemical smog
reaction classification
Reaction kinetics
reaction mapping
scientific computing
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Summary:Chemical kinetics has played a critical role in understanding phenomena such as global climate change and photochemical smog, and researchers use it to analyze chemical reactors and alternative fuels. When computing is applied to the development of detailed chemical kinetic models, it allows scientists to predict the behavior of these complex chemical systems. This overview discusses algorithmic techniques for mechanism generation, consistency and completeness verification, and mechanism reduction, as well as ongoing research trends.
ISSN:1521-9615
1558-366X
DOI:10.1109/MCSE.2016.19