Atomistic Modeling and Molecular Dynamic Analysis of Multi Walled Carbon Nanotubes and Graphene for Nano Sensors

Abstract

Graphene possesses excellent properties such as mechanical, electrical, thermal, high adsorption, outstanding stiffness, high strength, and low density with a high aspect ratio. These properties can be useful in the fabrication of revolutionary smart nano materials. Investigating dynamic behaviour of graphene and emphasizing its potential applications as mass sensors is the primary objective of this research. Finite Element Method and Molecular Structural Mechanics methods are used in this work. In the beginning, the effect of zeptogram mass variations on single layer graphene SLG has been studied using the Molecular Dynamics method. For potential applications in vibrating mass sensors or electromechanical resonators, the impact of various SLG boundary conditions on the calculated frequencies and mode shapes was analysed. Excitations arise from various defects or parametric stimulation resulting from variations in mass. For both pristine and defective SLGs and DLGs, the combined effects of parameters, such as variation in mass and length, have been taken into consideration and analysed.