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

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.

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

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 (CoMFA) or comparative similarity indices analysis (CoMSIA). The results show that the CoMFA_ELECTROSTATIC model and CoMSIA_ELECTROSTATIC model had a good prediction ability with r₂ 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.