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research-article

BPNN-QSTR modeling to develop isosteres as sulfur-free, anti-wear lubricant additives

[+] Author and Article Information
Xinlei Gao

School of Chemical and Environmental Engineering, Wuhan Polytechnic University, Wuhan, Hubei Province 430023, China
gaoxl0131@163.com

Zhan Wang

College of Food Science and Engineering, Wuhan Polytechnic University, Wuhan, Hubei Province 430023, China
71015859@qq.com

Tingting Wang

School of Chemical and Environmental Engineering, Wuhan Polytechnic University, Wuhan, Hubei Province 430023, China
1944794@qq.com

Ze Song

School of Chemical and Environmental Engineering, Wuhan Polytechnic University, Wuhan, Hubei Province 430023, China
1075755662@qq.com

Kang Dai

College of Pharmacy, South-Central University for Nationalities, Wuhan, Hubei Province 430074, China
Kangdai1688@163.com

Hao Chen

School of Chemical and Environmental Engineering, Wuhan Polytechnic University, Wuhan, Hubei Province 430023, China
lazychen@gmail.com

1Corresponding author.

ASME doi:10.1115/1.4040836 History: Received January 27, 2018; Revised July 06, 2018

Abstract

The principle of isosterism was employed to design low- or zero-sulfur anti-wear lubricant additives. Thiobenzothiazole compounds and 2-benzothiazole-S-carboxylic acid esters were employed as templates. Sulfur in the thiazole ring or in the branched chain was exchanged with oxygen, CH2, or an NH group. Similarly, the template's benzimidazole ring was replaced with a quinazolinone group. Quantitative structure tribo-ability relationship (QSTR) models by back propagation neural network (BPNN) mothod were used to study correlations between additive structures and their anti-wear performance. The features of rubbing pairs with different additives were identified by SEM-EDS analysis. A wide range of samples showed that sulfur substitution in additive molecules was found to be reasonable and feasible. Combined effects of the anti-wear additive and the base oil were able to improve anti-wear performance.

Copyright (c) 2018 by ASME
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