Abstract
Complex physical and chemical interactions take place in drug delivery using nanotube structures. Various descriptions of the ultrastructural arrangement to various nanotube design features ranging from geometries to surface modifications on the nano levels have been put forward. In this work, molecular dynamics simulations were applied to understand the boron nitride nanotube (BNNT) performance for drug delivery applications. Here, we have carried out the molecular dynamic (MD) simulation using the Tersoff force field to obtaining optimum performance of BNNT and fullerene molecules for the first time. The result of the equilibrated system accomplished excellent stability of BNNT during MD simulation, which proves the appropriateness of chosen force field. Furthermore, to describe the BNNT nano pumping process, we have calculated the fullerene molecule's velocity and translational/rotational kinetic energy. Numerically, by increasing simulated structures' temperature from 275 to 350 K, the nano pumping time varies from 9.31 to 8.55 ps. Moreover, the outcoming results indicate that atomic wave production in BNNT is an essential parameter for the nano pumping process. Therefore, with the help of the simulation result, we succeed in decreasing the nano pumping time to 7.79 ps by adjusting the nano pumping process parameters. Our study revealed the molecular-level dispersion mechanism of BNNT as a drug delivery tool. Concerning the medical applications of fullerenes as drug molecules, including antiviral activity, antioxidant activity, and drug delivery use, the current study can shed light on the understanding of the dispersion of nanotubes to optimize the process for several biomedical applications.
Highlights
Nanotechnology is the manipulation of structures on a nanometric scale
Equilibration Process of Atomic Structures In the first step, the equilibrium process of simulated structures including Boron Nitride Nanotube (BNNT), C20 and Cu tips studied at initial temperatures (T=275 K, 300 K, 325 K, and 350 K)
We can say the simulated structures temperature changes as a function of simulation time and converged to initial temperature after 1 ns. This physical equilibrium arises from atomic oscillation reducing over molecular dynamics (MD) simulation time
Summary
Nanotechnology is the manipulation of structures on a nanometric scale. The first widespread definition of this technology referred to the particular practical goal of optimizing atoms for production of macro-scale applications [1,2]. BNNTs were introduced in 1994 and produced in 1995 for the first time [5] These nanostructures are similar to common carbon nanotubes (CNTs), which are atomic cylinders with nanometric size, except that C atoms are substituted by N and B atoms [68]. Atomic pumping process can be done effectively by BNNT structure because of the van der Waals interaction between external atoms and this structure In this nanoscale mechanism, the inserted atoms to BNNT would prefer to stay inside this nanotube [20,21,22,23]. Nanostructures consist of a vast number of atoms, and it is impossible to estimate the properties of such computationally large structures, analytically Computational methods such as MD simulations used for this purpose. We propose to actuate wave propagation in a BNNT by Cu (Copper) oscillating tips and demonstrate the nanopumping process of a C20 molecule (fullerene) via an ideal BNNT
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