quantitative structure tribo-ability relationship, antiwear properties, lubricant-based oils
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 q2 > 0.5 and conventional coefficients r2 > 0.9, indicating that the models are sufficiently reliable for activity prediction, and may be useful in the design of novel ester-based oils.
Tsinghua University Press
Zhan WANG, Tingting WANG, Guoyan YANG et al. Estimating antiwear properties of esters as potential lubricant- based oils using QSTR models with CoMFA and CoMSIA. Friction 2018, 06(03): 289-296.