含氮杂环类润滑油添加剂CoMFA-QSTR及CoMSIA-QSTR抗磨损性能模型的构建  

CoMFA-QSTR and CoMSIA-QSTR Models for Antiwear Property of N-Containing Heterocyclic Derivatives as Lubricant Additives

作　　者：刘登辉[1] 杨奇[2] 王锐涛[1] 王越[1] 戴康[3] 贺军波[2] 高新蕾[1] 

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]武汉轻工大学食品科学与工程学院,湖北武汉430023 [3]中南民族大学药学院,湖北武汉430074

出　　处：《摩擦学学报》2016年第4期421-429,共9页Tribology

基　　金：国家重点基础研究发展计划项目(973)(2013CB632300)资助~~

摘　　要：依据摩擦学定量构效关系理论(QSTR),采用比较分子力场分析(CoMFA)和比较分子相似性指数分析(CoMSIA)这两种方法研究了含氮杂环类润滑油添加剂的抗磨损性能的摩擦学三维定量构效关系(3D-QSTR),并建立了相应的3D-QSTR模型.结果表明:仅利用静电场构建CoMFA或CoMSIA模型时,模型预测能力最好,r^2,q^2均大于0.5.根据CoMFA或CoMSIA模型等高线图分析得出:分子静电场对含氮杂环类润滑油添加剂的抗磨损性能影响最大,在特定区域的引入带负电荷或带正电荷的基团将有助于抗磨性能的提高.Based on the theory of quantitative structure tribo-ability relationship（QSTR）, the three-dimensional（3D）QSTR models about N-containing heterocyclic lubricant additives were built up by using comparative molecular field analysis（Co MFA） or comparative similarity indices analysis（Co MSIA）. The results show that the Co MFA_ELECTROSTATIC model and Co MSIA_ELECTROSTATIC model had a good prediction ability with r22 and q2 greater than 0.5. The 3D contour map of the models suggested that the electrostatic field of the molecular was the most important factor for the antiwear properties of N-containing heterocyclic derivatives as lubricant additives, and more positive charge or negative charge groups near the corresponding areas would be helpful to improve the antiwear property of the compounds.

关 键 词：摩擦学定量构效关系 润滑油添加剂 抗磨损性能 比较分子力场分析 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]