ABSTRACT
Molecular dynamics simulation is capable of modeling or predicting the effect of the lubricious layer between two surfaces for different tribological parameters such as load, surface roughness, and coverage. In self-lubricating composites, solid lubricants are dispersed uniformly throughout the component, thus eliminating the need of external lubricants. To model the self-lubricating materials using molecular dynamics simulation, it is highly important to understand the wear mechanism in this class of materials. Molecular dynamics can be divided into two groups: first-principles molecular dynamics (FPMD) and classical molecular dynamics. Though the FPMD simulation is highly accurate, but for larger system, the computational cost makes it impossible to implement. Atomic force microscope has been used to measure frictional parameters on length scales from nanometers to micrometers in various studies. Other than nanoparticles between surfaces, molecular dynamics have also been used to simulate the effect of adsorbed molecules on frictional surfaces.
