Some essentials of simulating nano-surfacing processes using the molecular dynamics method

This paper outlines some essentials in the simulation of nano-surfacing operations using the molecular dynamics analysis. Issues addressed include (a) the generation of an initial molecular model and its initial relaxation process, (b) the control of simulation temperature, (c) the selection of size of a control volume, (d) the application of the technique of moving control volume, (e) the setting of integration time steps, (f) the principle of conversion of temperature rise, (g) the method of stress analysis, and (h) the selection of potential functions. The proper understanding and use of the above will be of help to minimise the misuse of molecular dynamics and improve the accuracy of analysis.