Analyzing structural and tribological characteristics of different materials at micro- and nano-level using molecular dynamics simulations: An overview

Abstract

Abstract This review paper presents structural and tribological characterization of various materials at micro- and nano-level using molecular dynamics simulation. The investigated computational methods of molecular dynamics simulation are briefly explained. Molecular dynamics is the most accurate theoretical model to speculate motions at molecular level and are mainly used to study chemical and mechanical behavior of various phenomena with tribological properties like friction, wear and self-lubrication properties. The dynamics of transformation of structure, microstructure and composition with mechanical and chemical performances of different composites are reviewed. The mechanisms of friction, wear and self-lubricating behavior are analyzed for self-lubricating materials using available MD software models, LAMMPS being easily available and having low computational cost is the most widely used modeling software. These models are used to study and compare properties at micro and nano-level because in the first place friction and wear need to be controlled at molecular level. This paper is intended to render molecular dynamics simulation which is utilized to study the dynamics of various parameters of atoms and molecules in various phases at molecular level of different materials with main focus on friction and self-lubricating materials. The main focus behind this review is to present the potential and competence of computational modeling methods to envisage behavior and performance of different models at molecular level.