Modeling the Evolution of Crosslinked and Extractable Material in an Oil-Based Paint Model System

Lindsay H. Oakley, Francesca Casadio, Professor Kenneth R. Shull, Professor Linda J. Broadbelt*

*Corresponding author for this work

Research output: Contribution to journalArticle

4 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)7413-7417
Number of pages5
JournalAngewandte Chemie - International Edition
Volume57
Issue number25
DOIs
StatePublished - Jun 18 2018

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Keywords

  • ethyl linoleate
  • kinetics
  • oil paint
  • oxidation
  • surface chemistry

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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