Estimating antiwear properties of esters as potential lubricant-based oils using QSTR models with CoMFA and CoMSIA

Comparative molecular field analysis and comparative molecular similarity indices analysis were employed to analyze the antiwear properties of a series of 57 esters as potential lubricant-based oils. Predictive 3D-quantitative structure tribo-ability relationship models were established using the SY...

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Bibliographic Details
Published in:Friction 2018-09, Vol.6 (3), p.289-296
Main Authors: Wang, Zhan, Wang, Tingting, Yang, Guoyan, Gao, Xinlei, Dai, Kang
Format: Article
Language:English
Subjects:
antiwear properties
Corrosion and Coatings
Engineering
Esters
Friction
lubricant-based oils
Lubricants & lubrication
Mathematical models
Mechanical Engineering
Nanotechnology
Physical Chemistry
Predictions
quantitative structure tribo-ability relationship
Research Article
Surfaces and Interfaces
Thin Films
Three dimensional models
Tribology
Wear resistance
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Summary:Comparative molecular field analysis and comparative molecular similarity indices analysis were employed to analyze the antiwear properties of a series of 57 esters as potential lubricant-based oils. Predictive 3D-quantitative structure tribo-ability relationship models were established using the SYBYL multifit molecular alignment rule with a training set and a test set. The optimum models were all shown to be statistically significant with cross-validated coefficients q 2 > 0.5 and conventional coefficients r 2 > 0.9, indicating that the models are sufficiently reliable for activity prediction, and may be useful in the design of novel ester-based oils.
ISSN:2223-7690
2223-7704
DOI:10.1007/s40544-017-0175-5