Molecular dynamics (MD) simulation has been widely applied in various complex,dynamic processes at atomistic scale,because an MD simulation can provide some deformation details of materials in nano-processing and thus help to investigate the critical and important issues which cannot be fully revealed by experiments.Extensive research with the aid of MD simulation has provided insights for the development of nanotechnology.This paper reviews the fundamentals of nano-machining from the aspect of material structural effects,such as single crystalline,polycrystalline and amorphous materials.The classic MD simulations of nano-indentation and nano-cutting which have aimed to investigate the machining mechanism are discussed with respect to the effects of tool geometry,material properties and machining parameters.On nano-milling,the discussion focuses on the understanding of the grooving quality in relation to milling conditions.