复合锂基润滑脂制备反应的密度泛函理论

DENSITY FUNCTIONAL THEORY PREPARATION REACTION OF COMPOUND LITHIUM GREASE

采用传统方法制备了复合锂基润滑脂,通过红外光谱对其进行分析。采用密度泛函理论研究了复合锂基润滑脂的制备反应,并用B3LYP/6-31+G方法计算了制备反应的反应物、产物的总能量,用B3LYP/6-31+G*方法计算了制备反应的反应物、中间体、过渡态和产物的总能量与零点振动能。结果表明,在复合锂基润滑脂制备中,氢氧化锂与12-羟基硬脂酸、氢氧化锂与癸二酸的反应均为放热反应,活化能均较低,中间体处于势能面的最低点,过渡态比反应物的能量要低。

The compound lithium grease was prepared by traditional method,and analyzed by infrared spectroscopy.The reactions in the compound lithium grease preparation were studied by density functional theory,in which the total energy of the reactants and products was calculated by B3LYP/6-31＋G method,the total and zero vibrational energies of reactants,intermediates,transition states and products of the reactions were calculated by B3LYP/6-31＋G＊ method.The results showed that the two reactions for preparing compound lithium grease both were exothermic reactions and their activation energies were relatively low.Intermediates were in the lowest point on the potential surface,and energy of transition states was lower than that of reactants.