有机摩擦改进剂与金属铁的吸附性能研究  

STUDY ON ADSORPTION ABILITY OF ORGANIC FRICTION MODIFIERS ON METAL IRON SURFACE

作　　者：刘琼[1] 赵毅[1] 武志强[1] 钟锦声 

机构地区：[1]中国石化石油化工科学研究院,北京10083

出　　处：《石油炼制与化工》2017年第9期63-68,共6页Petroleum Processing and Petrochemicals

基　　金：中国石油化工股份有限公司合同项目(110133)

摘　　要：采用量子化学的密度泛函理论考察了摩擦改进剂极性基团与金属铁的相互作用。探讨了多元醇酯、酰胺、羧酸、胺、醇、甲酯6种极性化合物的结构特点,确定了可能作用的活性原子,并考察了其与金属发生化学吸附的可能性。结果表明:丙酸、丙酸酰胺、丙酸甲酯、丙酸甘油酯、丙胺与铁均发生了化学作用;丙醇与铁发生了物理作用。计算了5种有机摩擦改进剂极性基团与Fe原子的化学吸附作用能,吸附强度由高到低的顺序为:丙酸甘油酯≈丙胺>丙酸酰胺>丙酸≈丙酸甲酯>丙醇。Quantum chemical density functional theory was used to study the interaction between the polar groups of friction modifiers（polyols,amide,carboxylic acid,amine,alcohol,and methyl ester）and metal iron.The structural characteristics of modifiers were studied to judge the active atoms of the modifiers and the possibility of chemisorption.The results show that the chemical action occurs between Fe and organic friction modifiers,such as propionic acid,propionate,propionate,propionate,propylamine.While physical action happens between propanol and Fe.The chemical adsorption energies were calculated between 5 kinds of polar groups and Fe.The intensity of adsorption is in the order：propionic acid glyceride≈propylamine propionic acid amide propionic acid≈methyl propanoate propyl alcohol.

关 键 词：量子力学 摩擦改进剂 化学吸附 物理吸附 

分 类 号：O647.3[理学—物理化学] TE624.82[理学—化学]