The Molecular Modeling, Simulation, and Design of Base Oils and Additives in Lubricating Oils: A Review

Abstract

Lubricating oils play a crucial role in modern industrial production, mechanical manufacturing, aerospace, and other fields. This paper provides a review and summary of the entire workflow for molecular simulations of lubricating oils, from molecular modeling, especially the molecular representation of base oils, to simulation calculation methods and result analysis. The application prospects and values of the relevant simulation techniques are discussed in detail. The simulation methods, force fields, and software involved in the modeling and simulation process are also introduced, aiming to provide guidance and insights for more rigorous, rational, and accurate lubricant molecular simulations, so as to accelerate the modification and development of new high-quality lubricants.