磷酸酯类极压抗磨剂构效关系的分子模拟研究  

MOLECULAR SIMULATION ON STRUCTURE AND PERFORMANCE RELATIONSHIPS OF PHOSPHATE ESTER EXTREME PRESSURE ANTIWEAR AGENT

作　　者：苏朔 李义雅 徐冰 成欣 卢零 Su Shuo;Li Yiya;Xu Bing;Cheng Xin;Lu Ling(SINOPEC Research Institute of Petroleum Processing Co.,Ltd.,Beijing 100083)

机构地区：[1]中石化石油化工科学研究院有限公司,北京100083

出　　处：《石油炼制与化工》2024年第8期99-106,共8页Petroleum Processing and Petrochemicals

基　　金：中国石油化工股份有限公司合同项目(121019)。

摘　　要：为从分子水平上研究磷酸酯类极压抗磨剂分子结构参数与其极压抗磨性能的关系,以磷酸三乙酯为模型化合物,采用分子模拟方法研究了磷酸三乙酯分子与Fe(110)表面的作用机理,发现磷酸酯分子主要通过P=O基团中O原子提供的电子与Fe表面发生吸附作用。采用分子模拟方法计算了不同磷酸酯类极压抗磨剂分子的结构参数,采用遗传函数算法初步建立了磷酸酯类极压抗磨剂的分子结构参数与极压性能、抗磨性能的定量关系方程。对该关系方程进行内检验和外检验,结果表明:所建方程具有较好的预测能力;由该方程可知,影响磷酸酯类极压抗磨剂分子极压、抗磨性能的主要结构参数包括P=O或P=S基团中O或S原子所带的电荷量、C—O键或C—S键的键能以及添加剂的S含量。To investigate the relationship between molecular structure parameters of phosphate ester extreme pressure antiwear agents and their extreme pressure antiwear performance at the molecular level,triethyl phosphate was selected as model compound,and the interaction mechanism between phosphate ester molecules and the Fe(110)surface was studied by molecular simulation method.It was revealed that phosphate ester molecules mainly adsorbed onto the Fe surface by providing electrons through O atom in the P=O group.Then the molecular simulation method was used to calculate various structural parameters of different phosphate ester extreme pressure antiwear agents.A genetic function approximation was used to establish the relationship equation between the molecular structure parameters of phosphate ester extreme pressure antiwear agents and extreme pressure antiwear performance.The results of the internal and external tests show that the equation has good predictive effect.According to the equation,the key structural parameters that affect the extreme pressure antiwear performance of phosphate ester molecules include the charge of the O or S atom in the P=O or P=S group,the chemical bond energy of the C—O or C—S bond,and the content of S atom.

关 键 词：磷酸酯 硫代磷酸酯 极压抗磨剂 分子模拟 构效关系 

分 类 号：TE624.82[石油与天然气工程—油气加工工程]