酰肼类及磷酸类润滑油添加剂CoMSIA-QSTR抗磨损性能模型构建  

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

作　　者：宋泽 左波 戴康[3] 高新蕾 SONG Ze;ZUO Bo;DAI Kang;GAO Xinlei(School of Chemical and Environment Engineering,Wuhan Polytechnic University,Wuhan Hubei 430023,China;School of Chemical and Environment Engineering,Wuhan Institute of Technology,Wuhan Hubei 430205,China;School of Pharmacy,South-Central University for Nationalities,Wuhan Hubei 430073,China)

机构地区：[1]武汉轻工大学化学与环境工程学院,湖北武汉430023 [2]武汉工程大学化学与环境工程学院,湖北武汉430205 [3]中南民族大学药学院,湖北武汉430074

出　　处：《润滑与密封》2020年第10期113-120,共8页Lubrication Engineering

摘　　要：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带有正电荷或负电荷的基团或原子将有助于提高化合物的抗磨效果。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 prediction ability,indicating that molecular electrostatic field has the greatest influence on the anti-wear properties of these compounds.The three-dimensional contour diagram based on the CoMSIA model constructed in electrostatic field can explain the effect of electrostatic field on the anti-wear properties of compounds intuitively,that is,when the electronegativity of the functional group or atom is consistent with the properties of the region,the anti-wear performance is the best.Therefore it will help to improve the anti-wear property when introducing positively or negatively charged groups or atoms in specific regions.

关 键 词：润滑油添加剂 摩擦学定量构效关系 抗磨性能 比较分子相似性指数分析 

分 类 号：TH117.1[机械工程—机械设计及理论]