The thermal oxidation mechanism of TMPTO with antioxidants investigated by ReaxFF MD

Purpose This paper aims to study the thermal oxidation performance of antioxidant additives in ester base oils deeply. Design/methodology/approach ReaxFF molecular dynamics was used to simulate the thermal oxidation process of butyl octyl diphenylamine and octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl) propanoate as two antioxidant additives act on the Trimethylolpropane trioleate (TMPTO) base oil. Meanwhile, combining with the infrared spectroscopy characterization results of the thermal oxidation test, this paper provides theoretical support for the development of high-performance synthetic lubricants and their antioxidant additives. Findings The results show that butyl octyldiphenylamine easily removes the hydrogen atom on the secondary amine, which promotes the formation of more long carbon chain diene radicals or polyene hydroperoxides from TMPTO. Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl) propanoate could easily decompose into octadecyl hydroperoxide and 2,6-di-tert-butyl 4-propionylphenol, which could convert into 2-tert-butyl-4-peroxyethyl-6-hydroperoxy-tert-butylphenol in the middle of the thermal oxidation reaction, prompting TMPTO to form more short-chain alkenyl and olefin hydroperoxide or other oxide. Originality/value The main change characteristics of base oil molecules are the first thermal decomposition to form oleic acid groups and ethane cyclopropane methyl oleate. Under the action of butyl octyldiphenylamine and octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl) propanoate, the deep oxidation and decomposition reaction are slowed down. Peer review The peer review history for this article is available at: https://publons.com/publon/10.1108/ILT-01-2020-0037/