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The study of boron-nitride nanotube behavior as an atomic nano-pump for biomedicine applications

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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.

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Data available on request from the authors.

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LAMMPS main inputs available on request from the authors.

Abbreviations

Fij :

Interatomic force between atoms i and j (eV/Å)

E:

Interaction energy (eV)

Vij :

Interatomic potential (eV)

fR :

Two-body term of Tersoff potential (eV)

fA :

Three-body term of Tersoff potential (eV)

R:

Distance parameter in Tersoff potential (Å)

D:

Distance parameter in Tersoff potential (Å)

A:

Energy parameter in Tersoff potential (eV)

B:

Energy parameter in Tersoff potential (eV)

m:

Atomic mass (u)

rij :

Atomic distance between atoms i and j (Å)

t:

Simulation time (ps)

v:

Atomic velocity (Å/ps)

a:

Atomic acceleration (Å/ps2)

f:

Frequency of atomic oscillation (1/ps)

A0 :

The amplitude of atomic oscillation (Å

λ1 :

Distance parameter in Tersoff potential (1/Å)

λ2 :

Distance parameter in Tersoff potential (1/Å)

Δt:

Molecular dynamics time step (ps)

Fα :

Embedding energy in Embedded Atom Model (eV)

φαβ :

Pair potential interaction in Embedded Atom Model (eV

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Authors and Affiliations

  1. Department of Energy Engineering and Physics, Faculty of Condensed Matter Physics, Amirkabir University of Technology, Tehran, Iran

    Roozbeh Sabetvand

  2. School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, Sydney, NSW, 2006, Australia

    Hesamodin Jami

Authors
  1. Roozbeh Sabetvand
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  2. Hesamodin Jami
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Roozbeh Sabetvand: designed the analysis, performed the analysis; wrote the paper. Hesamodin Jami: designed the analysis, proof reading.

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Correspondence to Hesamodin Jami.

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Sabetvand, R., Jami, H. The study of boron-nitride nanotube behavior as an atomic nano-pump for biomedicine applications. J Mol Model 28, 19 (2022). https://doi.org/10.1007/s00894-021-04990-z

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