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Particle-based simulation of nanoscale systems and materials



Alexander Y. Smolyanitsky, Vinod K. Tewary


This book chapter is focused on the introduction of molecular dynamics (MD) and molecular statics (MS), as well as some of their uses for studying the thermomechanical and (indirectly) electronic properties at the nanoscale. We first introduce the general idea behind these methods. We then consider the use of MS in determining the strains arising in single wall carbon nanotubes (SWCNTs) and graphene nanoribbons (GNRs) interfaced with a metal surface in various geometric configurations, as well as the effect of these strains on the local electronic properties. We proceed to describe the use of MD in studying dynamic frictional properties of multilayer graphene. In the last example, we describe the use of MD in studying the dynamic thermal ripples in free-standing 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 provide 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.
Modeling, characterization, and production of nanomaterials
Publisher Info
Woodhead Publishing, Cambridge, -1


nanotechnology, nanomaterials, simulation, theory, molecular dynamics, molecular statics


Smolyanitsky, A. and Tewary, V. (2015), Particle-based simulation of nanoscale systems and materials, Woodhead Publishing, Cambridge, -1, [online], (Accessed July 19, 2024)


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Created January 1, 2015, Updated November 10, 2018