The Effect of External Heat Flux and Atomic Defects on the Nano-Pumping Process of C20 Molecule Inside Carbon Nanotube Using Molecular Dynamics Method

Abstract

Innovative designs and models are essential for contemporary drug delivery systems to minimize adverse effects, maximize therapeutic efficacy, and enhance patient satisfaction. The use of cost-effective and biodegradable carbon structures has garnered significant interest in developing pharmaceutical carriers. This study utilized the molecular dynamics method to examine the nano-pumping efficacy of C20 molecules within a carbon nanotube (CNT) at various heat fluxes and atomic defects. Increasing the external heat flux enhanced the nano-pumping process, which was completed in the ideal nanotube after 7.15 ps. The atomic behavior of the fullerene sample improved with the application of thermal sources within the MD box, generating effective force. To investigate the impact of atomic defects on the nano-pumping process, ideal nanotubes were modified with defects in proportions of 1 %, 2 %, and 3 %. The computational outputs predicted that the nano-pumping process in the modeled system was optimized at a 1 % atomic defect ratio. When a 3 % atomic defect was introduced into the CNT sample, the nano-pumping process was completed in 9.64 picoseconds. The findings of this research using CNT-based systems are anticipated to pave the way for extraordinary developments in medicine and drug delivery.