两种磷氮型润滑添加剂结构-性能和机理的量子化学研究

用B3LYP/6-31g方法全优化计算了两类磷氮型极压抗磨添加剂磷酸胺盐和膦酸胺盐的几何构型，前线轨道能级，原子净电荷，键级等参数，并通过B3LYP/Lanl1mb方法和原子簇吸附模型计算了磷氮型添加剂分子和铁（100）面原子簇Fe1，Fe4（2，2），Fe5（4，1）间的吸附作用能，计算表明，添加剂分子的前线轨道能级，Mulliken键级，原子净电荷等参数与其极压抗磨性能之间有密切关系；磷氮添加剂分子以P1，N5，N14原子垂直吸附于铁原子簇表面，且N14原子与Fe4的吸附体系具有最大的相互作用能；磷酸胺盐和膦酸胺盐添加剂是优良的极压抗磨剂和减摩添加剂，其中磷酸胺盐的抗磨性能优于膦酸胺盐，而膦酸胺盐的极压和减磨性能优于磷酸胺亍，理论计算结果与实验结论一致．

Theoretical Study on Structure, Lubricant Property and Mechanism of Two P, N-containing Additives

In this paper,quantum chemistry parameters such as the geometric structure,frontier orbital energy,atomic net charge and Mulliken bond order of phosphate anime salts and phosphonic anime salts had been calculated on the B3LYP/6-31g level.The absorptive interaction energies between additive molecule and iron atomic clusters Fe1,Fe4(2,2),Fe5(4,1) on(100) face were studied by B3LYP/Lanl1mb and atomic absorption models.The calculation indicated that their property of extremely-pressure(EP) and anti-wear property(AW) are closely related to their geometry structure,frontier orbital energy,atomic net charge and Mulliken bond order.For P-N agents,they absorb vertically on the surface of iron atomic cluster by P1,N5,N14,and the adsorptive system of N14-Fe4 has the largest interaction energy.The results showed that both phosphate anime salts and phosphonic anime salts are excellent extremely-pressure(EP) and anti-wear(AW) agents,but extremely-pressure property of phosphate anime salts is better than that of phosphonic anime salts,and anti-wear(AW) property of phosphonic anime is better than that of phosphate anime salts.The calculated results are consistent with experimental ones.