Forecasted Nanopumping Mechanism of Carbon Nanotube-Based Architectures Under Varying Electric Field Amplitudes and Atomic Imperfections: A Thermo-Mechanical Examination

Abstract

The presence of an external electric field and a defective atomic structure can have a substantial impact on nanometric phenomena. This investigation employed molecular dynamics simulations to assess the effect of varying electric field amplitudes and atomic defects, specifically Single-Atom Vacancy Defects, on the displacement of C20 molecules within carbon nanotubes. The approach employed was nanopumping. A variable electric field was applied with amplitudes of 1, 2, 3, 5, and 10 V/& Aring; and a frequency of 10 ps-1. Furthermore, the carbon nanotubes were subjected to atomic defects of 1 %, 2 %, 3 %, and 4 % in the presence of an electric field of 10 V/& Aring;. It is expected that the results of this research will enable a thorough comprehension of the properties of this valuable element and its derivatives, as carbon compounds are of significant economic importance. The molecular dynamics simulations underscored the potential of carbon nanotube samples for mass transport in nanoscale applications. The results suggest that the nanopumping duration for the carbon nanotube sample decreased to 5.66 ps and 8.79 ps as the electric field amplitude and defect ratio increased. As a result, the atomic characteristics of the specified configuration within the computational framework could be adjusted to optimize the anticipated nanopumping process in carbon nanotube-based structures for practical applications.