Journal
FRICTION
Volume 6, Issue 3, Pages 289-296Publisher
SPRINGEROPEN
DOI: 10.1007/s40544-017-0175-5
Keywords
quantitative structure tribo-ability relationship; antiwear properties; lubricant-based oils
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Funding
- National Nature Science Foundation of China (NSFC) [51675395]
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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.
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