Theoretical Studies of the Microscopic Mechanisms of Friction Lubrication

材料界面的摩擦学过程是摩擦学研究的主要内容之一 技术重要性，因为它们是磨损的来源， 降解以及摩擦能量耗散。 基本了解的物理和化学的 摩擦学现象对于 开发在以下条件下运作所需的先进材料 极端环境条件和长时间使用。 虽然有大量的经验数据，但没有 摩擦学现象的详细微观理论。 这 项目关注的是摩擦的微观机制， 材料界面处的润滑和磨损。 它侧重于两个 话题 它们是对润滑剂、润滑和塑料的研究 流动，并在界面处的摩擦学过程的研究， 无定形和结晶材料。 这些研究报告将 通过分子动力学（MD）模拟。 的MD 方法允许一个遵循动态的时间演化 一个相互作用的粒子系统的状态通过积分的 经典的运动方程 在这种方法中，粒子 相互作用由对势来描述。 的数量 通常包括在这种类型的分析中的颗粒是在 一千零一万 该方法适用于 聚合的各个阶段（固体、液体、结晶或 无定形），在各种条件下和在存在下， 复杂的相互作用和外部场。 而且 这种方法可以研究材料的结构变化， 在高压和高温下进行， 仔细的模拟结果与 实验结构数据 该项目的目的是 提供了一个系统的方法来预测复杂的现象 摩擦、润滑和磨损过程。

Tribological processes at materials interfaces are of major technological importance since they are the source of wear and degradation as well as frictional energy dissipation. Fundamental understanding of the physics and chemistry of tribological phenomena is of particular importance for the development of advanced materials required to function under extreme ambient conditions and for long periods of time. Although there is an immense body of empirical data, there is no detailed microscopic theory of tribological phenomena. This project is concerned with the microscopic mechanisms of friction, lubrication and wear at material interfaces. It focuses on two topics. They are studies of lubricants, lubrication, and plastic flow,and studies of tribological processes at interfaces between amorphous and crystalline materials. These studies will be performed through molecular dynamics (MD) simulations. The MD method allows one to follow the time evolution of the dynamical state of a system of interacting particles by integration of the classical equations of motion. In this method, the particle interactions are prescribed by pair potentials. The number of particles normally included in this type of analysis is between one and ten thousand. The method is applicable to systems in various stages of aggregation (solid, liquid, crystalline, or amorphous), under various conditions and in the presence of complex interactions and external fields. Furthermore, the method allows the study of structural changes that materials undergo at elevated pressure and temperature and there is evidence that careful simulations are in agreement with experimental structural data. The intent of the project is to provide a systematic method of predicting the complex phenomena of friction, lubrication and wear processes.