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

Wen Zhan (School of Energy and Power Engineering, Wuhan University of Technology, Wuhan, China and Wuhan Research Institute of Materials Protection, China Academy of Machinery Science and Technology, Wuhan, China)
Shengpeng Zhan (Wuhan Research Institute of Materials Protection, China Academy of Machinery Science and Technology, Wuhan, China)
HaiTao Duan (Wuhan Research Institute of Materials Protection, China Academy of Machinery Science and Technology, Wuhan, China)
Xinxiang Li (Wuhan Research Institute of Materials Protection, China Academy of Machinery Science and Technology, Wuhan, China)
Jian Li (Wuhan Research Institute of Materials Protection, China Academy of Machinery Science and Technology, Wuhan, China)
Bingxue Cheng (Wuhan Research Institute of Materials Protection, China Academy of Machinery Science and Technology, Wuhan, China and State Key Laboratory of Tribology, Tsinghua University, Beijing, China)
Chengqing Yuan (School of Energy and Power Engineering, Wuhan University of Technology, Wuhan, China)

Industrial Lubrication and Tribology

ISSN: 0036-8792

Article publication date: 10 August 2020

Issue publication date: 1 February 2021

161

Abstract

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/

Keywords

Acknowledgements

The research paper is original work of authors. They gratefully acknowledge the funding of this project by China Postdoctoral Science Foundation (2019M660596).

Citation

Zhan, W., Zhan, S., Duan, H., Li, X., Li, J., Cheng, B. and Yuan, C. (2021), "The thermal oxidation mechanism of TMPTO with antioxidants investigated by ReaxFF MD", Industrial Lubrication and Tribology, Vol. 73 No. 1, pp. 88-96. https://doi.org/10.1108/ILT-01-2020-0037

Publisher

:

Emerald Publishing Limited

Copyright © 2020, Emerald Publishing Limited

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