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

摘要: The construction of mechanistic models for the autoxidation fatty acid or ester substrates found in oil paint binders is a challenging undertaking due to complexity large crosslinked species that form, and small molecules volatilize. Building capture this product diversity are made possible by automating process network generation. This work presents microkinetic model ethyl linoleate catalyzed cobalt(II) 2-ethyl hexanoate. mechanism size was controlled using rate-based criterion include most kinetically relevant reactions from among millions generated. resulting solved compared experimental metrics. Quantities such as hexanal production consumption unsaturated moieties were good agreement with experiment. Finally, used explore effect catalyst concentration temperature on key measurables.