Advances of molecular dynamics simulation in tribochemistry and lubrication investigations: A review

As a hot topic in recent years, molecular dynamics (MD) simulation has become an effective tool in tribochemistry and lubrication investigations, which provides unique insight on dealing with these issues from atomic scale. This review paper presents an overview of recent MD simulation studies on revealing the friction laws, wear mechanism and lubrication performance of materials and lubricants, which aims to provide guidance and reference for future theoretical investigations on revealing the essence of friction, wear and lubrication. MD simulation researches upon the tribology, tribochemistry and lubrication are summarized, focusing on the field of friction and wear mechanism, nano-tribology, liquid lubricants, lubricant additives, superlubricity phenomenon, etc. Besides, the challenges and problems remain to be considered, as well as future development directions of MD simulation are briefly discussed. With the help of MD method, the obstacle to tribology research caused by insufficient experimental methods can be reduced in the future.& COPY; 2023 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved.