期刊论文

CoMSIA-QSTR Model for Anti-wear Property of Hydrazide Compounds and Phosphoric Acid Compounds as Lubricant Additives

中文

润滑与密封

0254-0150

2020

45

10

113-120

10.3969/j.issn.0254-0150.2020.10.018

本校为第一机构

采用比较分子力场分析(Comparative Molecular Field Analysis,CoMFA)和比较分子相似性指数分析(Comparative Molecular Similarity Indices Analysis,CoMSIA),对36种酰肼类及部分磷酸类润滑油添加剂的抗磨性能进行摩擦学三维定量构效关系的研究,在静电场和立体场分别建立添加剂的CoMSIA模型,对比分析2种模型的稳定性和预测能力。结果表明:在静电场构建的CoMSIA模型的预测能力较好,表明分子静电场对该类型类化合物的抗磨性能影响最大;基于该模型构建的三维等高线图可较为直观地解释静电场对化合物抗磨性能的影响,即当官能团或原子的电负性和所在区域性质一致时,抗磨性能最好。因此在特定区域引入...

The quantitative structure tribo-ability relationship (QSTR) model was established by using comparative molecular field analysis (CoMFA) or comparative molecular similarity indices analysis (CoMSIA) on the anti-wear properties of 36 samples,including hydrazide compounds and phosphoric acid compounds as lubricant additives.CoMSIA models of the additives were established in electrostatic field and steric field respectively, and the stability and prediction ability of the two models were compared and analyzed.The results show that the CoMSIA model constructed in electrostatic field has good predi...