Computational simulation plays a vital role in nanotechnology. Molecular dynamics (MD) is an important computational method to understand the fundamental behavior of nanoscale systems, and to transform that understanding into useful products. MD computations, however, are severely restricted by the spatial and temporal scales of simulations. The aim of the current project is to make parallel code for Molecular Dynamic Simulations of Single Walled Carbon Nanotubes using Brenner potential. The idea behind the project is to write the code which will allow us to calculate dynamic behavior of carbon nanotubes in different temperatures simultaneously.
The starting point of this research was the work of Vera Sazonovva, Yuval Yaish et al.1 who studied a suspended NT, clamped at both ends . In this method a high frequency signal applied to a gate electrode electrostatically excites the mechanical vibration of a suspended NT. It was observed that the suspended SWCNT behaved as a tunable electromechanical oscillator, with resonance frequencies ranging between a few to 200 MHz, quality factors ranging between 50 to 200. We have begun atomistic simulations to prepare data for the SWCNTs in order to find and tune the frequencies to obtain improved sensitivity of NT devices. We started with a small model of a 98.38A armchair nanotube with a diameter of 9.4A and a chiral vector of (7,7) clamped at both ends.
[Technion CompPhysics Group Homepage ]
[ Single Walled Carbon Nanotubes]
[ Molecular Dynamic Simulations]
[Introduction to MPI]