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采用分子轨道指数研究润滑剂分子与金属表面间相互作用的能力 ,通过比较键合原子净电荷以及分子间相互作用的最高占据轨道能级 (EHOMO)和最低空轨道能级 (ELUMO)的大小发现 ,醇和羟基化金属表面的氢键力大于酯与羟基化金属表面的氢键力 .根据分子轨道能量近似原则和反应性指数大小判断 ,酯和裸露的金属原子之间的作用强于醇 ,醇和酯复配的润滑剂通过发挥各自的优势而强化润滑剂分子与金属表面之间的作用 ,从而表现出协同减摩效应 .
The molecular orbital index is used to study the ability of lubricant molecules to interact with metal surfaces. By comparing the net occupancy of bound atoms and the maximum occupied orbital energy (EHOMO) and the lowest vacancy energy level (ELUMO) of the intermolecular interactions , The hydrogen bonding force between alcohol and hydroxylated metal surface is greater than the hydrogen bonding force between ester and hydroxylated metal surface.According to the principle of molecular orbital energy approximation and reactivity index, the interaction between ester and bare metal atoms is stronger than that of alcohol, alcohol and Ester compound lubricants exert their own advantages and strengthen the role of lubricant molecules and the metal surface, thus showing a synergistic anti-friction effect.