润滑添加剂结构与性能的量子化学研究

用量子化学方法计算了 2种润滑添加剂和铁原子簇的分子轨道指数 ,运用轨道能量近似原则讨论了添加剂与铁原子簇的作用方式 ;以前线电子密度、超离域性指数和原子净电荷作为判据分析了 2种添加剂分子与铁原子簇间键合的强弱、反应性的大小等表征添加剂与金属作用强弱的参数 .研究表明 :3 - ( N,N-二丁基二硫代氨基甲酸基 )丙二酸与铁原子簇的相互作用强于 3 - ( N,N-二丁基二硫代氨基甲酸基 )丙酸与铁原子簇的相互作用 ;运用量子化学计算得到的预测结果与摩擦学试验结果具有良好的一致性

Quantum Chemistry Study on the Relationship between the Structure and Performance of Lubrication Additive

The molecular orbital parameters of two lubricating additives and iron atom cluster were calculated by using a quantum chemistry method. The interaction pattern between the additive and metal atom cluster was discussed based on the approximate rule of orbital energy. Some parameters characterizing the action strength between the additive and metal, including the bonding strength, reactive strength and static action strength, were analyzed by using frontier electron density, super de localizability and net atomic charge as criteria. The results show that the interaction between the additive 3 (N,N dibutyl dithiocarbamate yl) malonic acid and iron atom cluster is stronger than that between 3 (N,N dibutyl dithiocarbamate yl) propionic acid and iron atom cluster, and the prediction results based on quantum chemistry calculations are in good accordance with the friction and wear test results. Thus the quantum chemistry calculation can be used to guide the design of the lubricating additives.