›› 2020, Vol. 22 ›› Issue (3): 101-108.

• Simulation and Optimization • 上一篇    下一篇

分子动力学模拟研究大分子润滑油氧化产物的运动和聚集行为及其对基础油性能的影响

夏垒1,李岩2,3,张红梅1,姜正义4,龙军5   

  1. 1. 辽宁科技大学
    2. 鞍钢集团钢铁研究院
    3. 海洋装备用金属材料及其应用国家重点实验室
    4. University of Wollongong
    5. 中国石化石油化工科学研究院
  • 收稿日期:2019-11-26 修回日期:2020-01-10 出版日期:2020-09-30 发布日期:2020-09-29
  • 通讯作者: 夏垒 E-mail:xialei0627@163.com
  • 作者简介:2020-04-03

Molecular dynamics simulation on the mobility and aggregation of macromolecular lubricant oxidation products and their influences on base stock

Xia Lei1,5,Li Yan2,3, Zhang Hongmei4,Jiang Zhengyi1,5,Long Jun6   

  1. 1. University of Science and Technology Liaoning
    2. State Key Laboratory of Metal Material for Marine Equipment and Application
    3. Iron & Steel Research Institutes of Ansteel Group Corporation
    4. University of Science and Technology Liaoning
    5. University of Science and Technology Liaoning
    6. Research Institute of Petroleum Processing, SINOPEC
  • Received:2019-11-26 Revised:2020-01-10 Online:2020-09-30 Published:2020-09-29
  • Contact: Xia Lei E-mail:xialei0627@163.com

摘要:

采用分子动力学模拟研究了大分子润滑氧化产物的运动和聚集行为及其对基础油性能的影响通过计算分子的均方位移研究分子的运动能力,通过观察润滑油氧化产物在模型中的分布研究氧化产物的聚集行为。研究结果表明:大分子润滑油氧化产物的运动能力低于基础油分子。随着润滑油氧化产物分子量的提高,其均方位移不断降低。大分子润滑油氧化产物还可以使基础油分子的运动能力降低,二者之间的相互作用能随着大分子润滑油氧化产物分子量的增大而升高。分子量较大的润滑油氧化产物可以对更多的基础油分子产生更强的限制作用,因此其可以导致基础油运动能力降低的更多。大分子润滑油氧化产物之间可以通过氢键形成聚集体,氢键的数量与温度有关。

关键词: 分子动力学模拟, 润滑油, 氧化, 聚集, 运动能力

Abstract: The mobility and aggregation behavior of macromolecular lubricant oxidation products and their influences on the performance of base stock were probed by molecular dynamics (MD) simulation. The mean squrare displacement (MSD) of molecules was calculated to explore the mobility of molecules. The distribution appearance of lubricant oxidation products in models was acquired to explore the aggregation of molecules. The results show that the mobility of macromolecular oxidation products is lower than that of base stock, and the MSD of macromolecular oxidation products reduces with the increasing macromolecular weight. Macromolecular oxidation products can also decrease the mobility of basic oil. The interaction energy between macromolecules and base stock ascends with the increase of macromolecular weight. Macromolecules with larger molecular weight can affect more basic oil molecules with stronger restriction, which leads to lower mobilities of base stock molecules. There are aggregates formed among macromolecular oxidation products, and the molecules in aggregates are connected by hydrogen bonds. The quantity of hydrogen bonds in aggregates is related to temperature.

Key words: molecular dynamics simulation, lubricant, oxidation, aggregation, mobility