Abstract
This chapter focuses on the overview of molecular dynamics and molecular statics, as well as some of their uses for studying the thermomechanical and (indirectly) electronic properties at the nanoscale. We introduce the general idea behind these methods and consider their use for studying various static and dynamic properties of nanoscale systems involving carbon nanotubes and graphene. The scope of this chapter is to provide specific examples of the use of particle-based simulation methods and to discuss a number of subtle points usually omitted in the journal article format. Our first aim is to inform the reader regarding the exciting possibilities particle-based simulation methods offer in studying nanoscale systems and devices. Our second aim is to provide the correct context by elucidating the effect of numerical factors on the results of the simulations.
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