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Modeling the Evolution of Crosslinked and Extractable Material in an Oil‐Based Paint Model System
Author(s) -
Oakley Lindsay H.,
Casadio Francesca,
Shull Professor Kenneth R.,
Broadbelt Professor Linda J.
Publication year - 2018
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201801332
Subject(s) - autoxidation , hexanal , catalysis , chemistry , process (computing) , ethyl ester , work (physics) , organic chemistry , computer science , engineering , mechanical engineering , operating system
The construction of mechanistic models for the autoxidation of fatty acid or ester substrates found in oil paint binders is a challenging undertaking due to the complexity of the large crosslinked species that form, and the small molecules that volatilize. Building models that capture this product diversity are made possible by automating the process of network generation. This work presents a microkinetic model for the autoxidation of ethyl linoleate catalyzed by cobalt(II) 2‐ethyl hexanoate. The mechanism size was controlled by using a rate‐based criterion to include the most kinetically relevant reactions from among the millions of possible reactions generated. The resulting model was solved and compared to experimental metrics. Quantities such as hexanal production and the consumption of unsaturated moieties were in good agreement with experiment. Finally, the model was used to explore the effect of the catalyst concentration and temperature on key measurables.