The structures and the wear data of 47 different organic compounds as lubricant base oils were included in a comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA)–quantitative structure tribo-ability relationship (QSTR) model. CoMFA- and CoMSIA-QSTR models illustrate good accuracy, robustness, and predictability, with the latter more accurate than the former. CoMFA-QSTR with both steric and electrostatic fields: R2 = 0. 958, R2(LOO) = 0.958, and q2 = 0.625; with only a steric field: R2 = 0.987, R2(LOO) = 0.987, and q2 = 0.692. CoMSIA-QSTR with a steric field: R2 = 0.924, R2(LOO) = 0.923, and q2 = 0.898, whereas CoMSIA-QSTR with a hydrophobic field gave R2 = 0.985, R2(LOO) = 0.985, and q2 = 0.899. QSTR with CoMFA and CoMSIA shows a strong correlation to wear scar diameter scales (WDS), and builds statistical and graphical models that relate the wear properties of molecules to their structures.
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July 2016
Research-Article
Quantitative Structure Tribo-Ability Relationship for Organic Compounds as Lubricant Base Oils Using CoMFA and CoMSIA
Xinlei Gao,
Xinlei Gao
School of Chemical and Environmental Engineering,
Wuhan Polytechnic University,
Wuhan, Hubei Province 430023, China
e-mail: gaoxl0131@163.com
Wuhan Polytechnic University,
Wuhan, Hubei Province 430023, China
e-mail: gaoxl0131@163.com
Search for other works by this author on:
Denghui Liu,
Denghui Liu
School of Chemical and Environmental Engineering,
Wuhan Polytechnic University,
Wuhan, Hubei Province 430023, China
Wuhan Polytechnic University,
Wuhan, Hubei Province 430023, China
Search for other works by this author on:
Zhan Wang,
Zhan Wang
School of Chemical and Environmental Engineering,
Wuhan Polytechnic University,
Wuhan, Hubei Province 430023, China
Wuhan Polytechnic University,
Wuhan, Hubei Province 430023, China
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Kang Dai
Kang Dai
College of Pharmacy,
South-Central University for Nationalities,
Wuhan, Hubei Province 430074, China
e-mail: kangdai1688@163.com
South-Central University for Nationalities,
Wuhan, Hubei Province 430074, China
e-mail: kangdai1688@163.com
Search for other works by this author on:
Xinlei Gao
School of Chemical and Environmental Engineering,
Wuhan Polytechnic University,
Wuhan, Hubei Province 430023, China
e-mail: gaoxl0131@163.com
Wuhan Polytechnic University,
Wuhan, Hubei Province 430023, China
e-mail: gaoxl0131@163.com
Denghui Liu
School of Chemical and Environmental Engineering,
Wuhan Polytechnic University,
Wuhan, Hubei Province 430023, China
Wuhan Polytechnic University,
Wuhan, Hubei Province 430023, China
Zhan Wang
School of Chemical and Environmental Engineering,
Wuhan Polytechnic University,
Wuhan, Hubei Province 430023, China
Wuhan Polytechnic University,
Wuhan, Hubei Province 430023, China
Kang Dai
College of Pharmacy,
South-Central University for Nationalities,
Wuhan, Hubei Province 430074, China
e-mail: kangdai1688@163.com
South-Central University for Nationalities,
Wuhan, Hubei Province 430074, China
e-mail: kangdai1688@163.com
1Corresponding authors.
Contributed by the Tribology Division of ASME for publication in the JOURNAL OF TRIBOLOGY. Manuscript received April 22, 2015; final manuscript received March 9, 2016; published online May 4, 2016. Assoc. Editor: Mircea Teodorescu.
J. Tribol. Jul 2016, 138(3): 031802 (7 pages)
Published Online: May 4, 2016
Article history
Received:
April 22, 2015
Revised:
March 9, 2016
Citation
Gao, X., Liu, D., Wang, Z., and Dai, K. (May 4, 2016). "Quantitative Structure Tribo-Ability Relationship for Organic Compounds as Lubricant Base Oils Using CoMFA and CoMSIA." ASME. J. Tribol. July 2016; 138(3): 031802. https://doi.org/10.1115/1.4033191
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