Background: During the last few decades, increasing interest has arisen in the field of
nano-machining simulations. Due to the inability of other numerical techniques to properly describe
the interactions in atomistic level, Molecular Dynamics method was shown to be capable of producing
sufficiently accurate results and represent the mechanisms of nano-cutting. Significant progress
has been noted since the first MD studies of nano-machining and it is worthwhile to present modeling
techniques and details which have been employed in the literature.
Methods: A significant amount of original work in the field on MD nano-machining simulations is
reviewed and presented in order to underline the advances in this field during the past few decades.
Then, based on the relevant literature, a brief and concise step-by-step methodology of nanomachining
processes modeling using the MD method is presented with a view to provide the beginners
with a practical guide for MD modeling. For that reason, the components of each modeling step
are clearly introduced to the readers and the choice of parameters according to the characteristics of
each process is justified.
Results: Contemporary and older MD nano-machining studies are reviewed and valuable information
about both common and state-of-the-art modeling techniques is gathered. Modeling of MD
processes can be structured as step-by-step methodology which leads gradually to the definition of
all parameters required for an MD simulation. Methods and modeling details can be useful for the
set-up of a nano-machining simulation, design of new machining processes or variants of existing
Conclusion: Nano-machining processes are of increasing interest for state-of-the-art industrial and
scientific applications. MD method is a reliable means of simulating these processes and obtaining
valuable information about the characteristics of nano-machining that are impossible to be observed
by experimental work. Modeling with MD method can be viewed as a multistep methodology with
each step consisting of definitions of different parts of MD model. Successful use of modeling methodology
can lead to efficient and accurate simulation of nano-machining processes, as well as help
the design of new ones.