The molecular dynamics description of electric field effect on nano- pumping performance of boron-nitride nanotube (BNNT) in the presence of vacancy defect

XY Zhou and A' Alizadeh and B Abd Alreda and F Fathdal and JK Abbas and HJ Albazoni and M Shamsborhan and N Nasajpour-Esfahani and M Hekmatifar, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 666, 131322 (2023).

DOI: 10.1016/j.colsurfa.2023.131322

The electric field is an electric exclusivity related to each point in space when the charge is shown in any form. This parameter affects the various physical process in actual applications. The external electric field (EEF) effect on nano-pumping (NP) proficiency of defected boron nitride nanotube (BNNT) using the Molecular Dynamics (MD) method and LAMMPs package is described in this study. Our simulations are done in two main steps: equilibrium and the NP processes. Equilibrium outputs show the physical stability of modeled BNNT/C20/Cu system as a nano- pumper arrangement after t = 10 ns. The kinetic energy (KE) of the atomic compound converges to 85.64 eV in the final step of the equilibrium phase. In a defined system, C20 molecule displacement shows the NP procedure. The NP process in defected BNNT is detected after 13.51 ps. The EEF implementation inside the MD box causes the NP performance of the pristine structure to improve, and NP time converged to 10.03 ps. Furthermore, the amplitude of EEF is an essential parameter in NP simulations. MD outputs are predicted by setting this parameter at 0.7 V/m and the behavior of defected BNNT structure as a nano-pumper is optimized. We expected that our reported results in this computational work cause optimization of related applications such as the drug delivery process in actual cases.

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