摘要
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.
出处
《石油学报（石油加工）》
EI
CAS
CSCD
北大核心
2010年第4期571-575,共5页
Acta Petrolei Sinica(Petroleum Processing Section)
作者简介
刘磊，男，硕士研究生，从事润滑脂的研究与开发；
孙洪伟，女，教授级高级工程师，博士，从事润滑脂的研究与开发。通讯联系人：孙洪伟，E-mail：sunhw@ripp-sinopec．com
