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.
出处
《摩擦学学报》
EI
CAS
CSCD
北大核心
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~~
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
quantitative structure tribo-ability relationship
lubricant additives
antiwear property
comparative molecular field analysis
comparative similarity indices analysis
