| 润滑油基础油氧化链引发反应机理的分子模拟 |
| |
| 引用本文： | 夏垒,李岩,张红梅,姜正义,龙军.润滑油基础油氧化链引发反应机理的分子模拟[J].中国炼油与石油化工,2021,23(4):105-112. |
| |
| 作者姓名： | 夏垒 李岩 张红梅 姜正义 龙军 |
| |
| 作者单位： | 1. 辽宁科技大学
2. 海洋装备用金属材料及其应用国家重点实验室
3. 鞍钢集团钢铁研究院
4. 中国石化石油化工科学研究院 |
| |
| 基金项目： | 辽宁科技大学人才项目;辽宁科技大学青年教师基金 |
| |
| 摘 要： | Chain initiation reactions in the oxidation process of lubricant base stock molecules were studied by molecular simulations. Two ways to initiate lubricant oxidation were investigated. They were the dissociation of chemical bonds in base stock molecules and the reaction between base stock molecules and oxygen (O2), respectively. Reaction activation energies of above methods were calculated. The results show that C—C bonds are more likely to break than C—H bonds to generate free radicals by the pyrolysis of chemical bonds. The C—C bonds with tertiary carbon atoms are preferential positions to crack. However, bond dissociation energies of them are above 360 kJ/mol, which are difficult to occur under lubricant working conditions. The chain initiation is more likely to occur by the way that O2 attacks the two atoms in C—H bonds at the same time, and embeds into the C—H bond to produce hydrocarbon peroxides. And then, the O—O bond is cracked to form hydroxyl radicals and alkoxy radicals. The C—H bonds with tertiary carbon atoms are the preferential reaction sites, whose reaction activation energy is about 190.11 kJ/mol.
|
| 关 键 词： | 分子模拟 润滑油基础油 氧化 链引发 |
| 收稿时间： | 2020-08-06 |
| 修稿时间： | 2020-11-26 |
Molecular simulation of chain initiation mechanism in the oxidation of lubricant base stock |
| |
| Xia Lei Li Yan Zhang Hongmei Jiang Zhengyi Long Jun.Molecular simulation of chain initiation mechanism in the oxidation of lubricant base stock[J].China Petroleum Processing and Petrochemical Technology,2021,23(4):105-112. |
| |
| Authors: | Xia Lei Li Yan Zhang Hongmei Jiang Zhengyi Long Jun |
| |
| Affiliation: | 1. School of Material and Metallurgy, University of Science and Technology Liaoning, Anshan 114051;
2. State Key Laboratory of Metal Material for Marine Equipment and Application, Anshan 114009;
3. Iron & Steel Research Institutes of Ansteel Group Corporation, Anshan 114009;
4. SINOPEC Research Institute of Petroleum Processing, Beijing 100083; |
| |
| Abstract: | Chain initiation reactions in the oxidation process of lubricant base stock molecules were studied by molecular simulations. Two ways to initiate lubricant oxidation were investigated. They were the dissociation of chemical bonds in base stock molecules and the reaction between base stock molecules and oxygen (O2), respectively. Reaction activation energies of above methods were calculated. The results show that C—C bonds are more likely to break than C—H bonds to generate free radicals by the pyrolysis of chemical bonds. The C—C bonds with tertiary carbon atoms are preferential positions to crack. However, bond dissociation energies of them are above 360 kJ/mol, which are difficult to occur under lubricant working conditions. The chain initiation is more likely to occur by the way that O2 attacks the two atoms in C—H bonds at the same time, and embeds into the C—H bond to produce hydrocarbon peroxides. And then, the O—O bond is cracked to form hydroxyl radicals and alkoxy radicals. The C—H bonds with tertiary carbon atoms are the preferential reaction sites, whose reaction activation energy is about 190.11 kJ/mol. |
| |
| Keywords: | molecular simulation lubricant base stock oxidation chain initiation |
|
| 点击此处可从《中国炼油与石油化工》浏览原始摘要信息 |
|
点击此处可从《中国炼油与石油化工》下载全文 |
|
