National Nature Science Foundation of China (NSFC)National Natural Science Foundation of China (NSFC) [51675395]
机构署名：
本校为第一且通讯机构
院系归属：
食品科学与工程学院
化学与环境工程学院
摘要：
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,...
