Modeling the Evolution of Crosslinked and Extractable Material in an Oil-Based Paint Model System
Lindsay H Oakley1, Francesca Casadio2, Professor Kenneth R Shull1
1Northwestern University, Department of Materials Science & Engineering, 2220 Campus Drive, Evanston, IL, 60208, USA.
Angewandte Chemie (International Ed. in English)
|April 26, 2018
Summary
This study presents a new microkinetic model for oil paint binder autoxidation, accurately predicting product formation and substrate consumption. The model aids in understanding catalyst effects on paint degradation.
Area of Science:
- Chemistry
- Materials Science
- Chemical Engineering
Background:
- Autoxidation of oil paint binders is complex, forming diverse crosslinked species and volatile molecules.
- Mechanistic modeling is challenging due to the vast number of potential reactions.
Purpose of the Study:
- To develop an automated microkinetic model for fatty acid ester autoxidation.
- To simulate ethyl linoleate autoxidation catalyzed by cobalt(II) 2-ethyl hexanoate.
Main Methods:
- Automated network generation for reaction pathways.
- Rate-based criterion to manage mechanism size.
- Solving the microkinetic model and comparing with experimental data.
Main Results:
- Model accurately predicted hexanal production and unsaturated moiety consumption.
- Simulations showed good agreement with experimental metrics.
- Model successfully explored catalyst concentration and temperature effects.
Conclusions:
- Automated network generation is key to modeling complex autoxidation.
- The microkinetic model provides valuable insights into paint binder degradation.
- This approach can be used to optimize paint formulations and predict longevity.
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