回顾了分子模拟技术在柴油抗磨剂作用机理研究以及分子设计方面的应用，着重介绍了柴油抗磨剂分子结构参数以及抗磨剂分子在金属表面的吸附能力与抗磨性能间的关系研究。通过对比传统柴油抗磨剂的开发过程与分子模拟技术参与的抗磨剂开发过程，总结了在分子模拟技术支持下的抗磨剂开发过程的独特优势，提出了分子模拟技术支持的抗磨剂分子设计流程和设计思路，并对今后分子模拟技术在柴油抗磨剂有关研究中的应用做出展望。

This paper reviews the application of molecular simulation in studying the action mechanism of diesel lubricity additives and performing molecular design for diesel lubricity additives.It focuses on introducing the study on the molecular structure parameters of diesel lubricity additives.It also highlights the research on effect of lubricity additives' adsorption properties on the metal surface.Through comparing the traditional developing process with the development process that is supported by molecular simulation,the unique advantages of the lubricity additive development process supported by molecular simulation are summarized.The flow path and ideas of molecular design for diesel lubricity additive,which is supported by molecular simulation technology,are proposed and the application of molecular simulation technology in research related to diesel lubricity additive is prospected in the future.

夏鑫(1994-),男,硕士生,主要从事柴油抗磨剂开发及其作用机理研究,xiaxin_001@163.com