Computational Study of Armchair Single Wall Carbon Nanotubes

Abstract

Nanotechnology has come to mean any item smaller than microtechnology, including nano powders, carbon nanotubes or other items. The field deals with manipulating atoms and molecules to create materials and devices. Carbon nanotubes (CNTs) had been shown to possess extraordinary optical, electrical, thermal and mechanical properties and it is believed that they have the potential to significantly impact multiple large and diverse industries. CNTs present an important aspect to nanotechnology because they can be used to create pipes, wires, and springs among other items. These can then be used in devices, computers, interconnectors and other machines developed using nanotechnology. These molecular cylinders are strong, so much so that scientists are considering using CNTs as cables in space.
The main objective of this research is to develop and apply state-of-the-art computational tools, such as molecular dynamics (MD), to achieve an understanding of the thermal and mechanical properties of CNT systems. The predicted thermomechanical properties will then be used as inputs for further computational study at meso- and multi-scale levels.
MD simulations were carried out for different single wall CNT molecular systems, and then the thermomechanical properties were predicted.