Molecular Dynamics Simulation of Friction in Self-Lubricating Materials: An Overview of Theories and Available Models

In this chapter, an overview of theories and investigated computational models is presented. Among all available theoretical models, Quantum Mechanics (QM), Molecular Mechanics (MM), Monte Carlo (MC), and Molecular Dynamics (MD) are the most used models. MD was selected as the focus of this chapter, because of its high accuracy in predicting the molecular level motions while keeping the computational costs relatively low as well as availability of well-established modeling softwares (i.e., LAMMPS). MD models have been used to investigate mechanical and chemical behaviors of different phenomena, including friction and self-lubrication. The authors further reviewed available MD models in previous literatures with focus on self-lubricating materials. These models direct the contribution of different self-lubricating agents including graphite, graphene, MoS2, and poly tetra-fluoro ethylene (PTFE) on the friction behavior of different composites. This review was conducted in order to show the power of computational modeling to predict the molecular level behaviors of different physical models.