Microkinetic modeling of the autoxidative curing of an alkyd and oil-based paint model system

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

Elucidating the curing and aging mechanisms of alkyd and other oil-based paints is valuable for the fields of conservation and bio-based coatings. Recent research has demonstrated the limitations of artificial aging in predicting the actual properties of paints that are hundreds of years old. Kinetic modeling offers pathways to develop a realistic and dynamic description of the composition of these oil-based paint coatings and facilitates the exploration of the effects of various environmental conditions on their long-term chemical stability. This work presents the construction of a kinetic Monte Carlo framework from elementary steps for the cobalt-catalyzed autoxidative curing of an ethyl linoleate model system up to the formation of single cross-links. Kinetic correlations for reaction families of similar chemistry are employed to reduce the number of parameters required to calculate rate constants in Arrhenius form. The model, developed from mechanisms proposed in the literature, shows good agreement with experiment for the formation of primary products in the early stages of curing. The model has also revealed that the mechanisms proposed in the literature for the formation of secondary products, such as volatile aldehydes, are still not well established, and alternative routes are under evaluation.

Original languageEnglish (US)
Pages (from-to)869-878
Number of pages10
JournalApplied Physics A: Materials Science and Processing
Volume121
Issue number3
DOIs
StatePublished - Jul 31 2015

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)

Fingerprint

Dive into the research topics of 'Microkinetic modeling of the autoxidative curing of an alkyd and oil-based paint model system'. Together they form a unique fingerprint.

Cite this