Investigation of Multi Wall Carbon Nanotubes and Nanotube assemblies by a molecular mechanics approach

Abstract The present work describes the modeling techniques applied for the investigation of assemblies of Carbon Nanotubes (CNTs) and Multi Wall Carbon Nanotubes (MWNTs). Motivated from possible future applications, for instance in new composite materials, the investigations of the interaction behavior of individual Carbon Nanotubes within an assembly of Carbon Nanotubes is mandatory in order to understand the behavior of larger scale structures made from CNTs, e.g. Carbon Nanotube fibers. The present research applies the Lennard‐Jones potential for modeling the van‐der‐Waals interaction occurring between the nanotubes realizing the interaction behavior. The individual Carbon Nanotubes within the assembly are assumed to be rigid. All van‐der‐Waals bonds are taken into account in order to calculate an overall potential surface describing the behavior of the investigated structure. An example consisting of a Multi Wall Carbon Nanotube made of three armchair Single Wall Carbon Nanotubes (SWNTs) is investigated (with and without additional outer force) with respect to equilibrium positions of the structure. (© 2014 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)