Molecular dynamics (MD) simulation is an extremely powerful technique for investigating atomistic phenomenon. Almost all physical phenomena when considered at the fundamental level can he attributed, directly or indirectly, to the forces acting between the atoms that constitute the material. Atomic or molecular dynamics (MD) simulations are playing an increasingly important role in the fields of materials science, physics, chemistry, tribology, and engineering. This is because there is really no alternate approach to MD simulation capable of handling such broad ranging problems at the required level of details, namely, atomistic level. MD simulations are providing new data and exciting insights into ultraprecision machining that cannot be obtained readily in any other way - theory or experiment. In this paper, the principles of MD simulation, relative advantages and current limitations of this technique, and the application of MD simulations in addressing a wide range of machining problems will be presented.
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