DFT calculation of H abstraction reactions of phenyl-?-naphtylamine with alkyperoxy radicals

Lubricating oil degradation is a ubiquitous problem in industrial machinery. In general, this process includes the thermal breakdown, oxidation, and polymerization of the oil molecules as they turn into undesirable by-products while the lubricant ages. Primary antioxidants, also known as radical scavengers, are regularly added to the lubricant to remove the initial peroxy and alkyl radicals. As a large number of industrial applications rely on the use of such additives, it is therefore very important to have solid knowledge of the efficiency of each type of antioxidant molecule. This project will use density functional theory (DFT) to look at a sample of three Habstraction reactions between a popular antioxidant molecule, phenyl-?-naphtylamine and a series of alkylperoxy radical molecules. These results will be used by our partner organization, GasTOPS Ltd., to refine a thermochemical model of the oil degradation process. This will allow GasTOPS engineers to design more accurate macroscopic models of the oil breakdown in industrial setups.

Faculty Supervisor:

Ronald Miller


Jean-Francois Joly




Aerospace studies


Automotive and transportation


Carleton University



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