Development of Multi-level Tribology Simulator based on Ultra-accelerated Quantum Chemical Molecular Dynamics

基于量子力学理论，开发了一种多层次摩擦学模拟器，用于分析微观、介观和宏观三个层次的摩擦学现象。通过开发超加速量子化学分子动力学方法、精确测定粒子间相互作用势的自动化程序等，首次实现了这一目标。将该模拟器应用于发动机油添加剂的摩擦化学反应，并通过与实验结果的比较进行了验证。

The multi-level tribology simulator was developed to analyze the tribology phenomenon containing microscopic, mesoscopic and macroscopic levels based on the quantum theory. This was realized for the first time by development of an ultra-accelerated quantum chemical molecular dynamics method, an automation program for precision determinations of interparticle interaction potentials, and so on. This simulator was applied to the tribochemical reaction of engine oil additives and validated by comparison with experimental results.