Studies of antioxidant performance of amine additives in lubricating oil using 3D-QSAR
Studies of antioxidant performance of amine additives in lubricating oil using 3D-QSAR作者机构：State Key Laboratory of Special Surface Protection Materials and Application TechnologyWuhan Research Institute of Materials ProtectionWuhan 430030China MBE DepartmentCity University of Hong KongKowloonHong KongChina Xi'an Precision Machinery Research InstituteXi'an 710075China State Key Laboratory of TribologyTsinghua UniversityBeijing100084China
出 版 物：《Science China(Technological Sciences)》 (中国科学（技术科学英文版）)
年 卷 期：2017年第60卷第2期
页 面：299-305页
核心收录：
学科分类：0810[工学-信息与通信工程] 081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）]
基 金：supported by the National Basic Research Program of China(Grant No.2013CB632303) the National Natural Science Foundation of China(Grant No.51505341)
主 题：QSAR amine additive TopomerCoMFA antioxidant performance lubrication
摘 要：Available model of 3D-quantitative structure-activity relationship (3D-QSAR, the method of TopomerCoMFA) has been used to establish relationship between antioxidant performances of lubricating oil (trimethylolpropane trioleate, TMPTO) with 15 kinds of amine additives and its molecular structure. Correlation coefficient of the cross-validation (include internal q2 and external qpred 2 ) and conventional correlation coefficient showed the model to be both stable and good predictive. The electron-donating group and larger steric effects group are adopted at the para-position or meta-position of amido on the benzene ring, and suitably decreasing the branch chain near the para-position, these indicate that the antioxidant performance of amine additives can be enhanced. The results not only can help us understanding the rule of antioxidant performance, but also providing guidance(s) to predict antioxidant performance of existing amine additives and to design or modify new amine additives in lubricating oil.
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