scholarly journals In the search of active nanocarriers for delivery of mitomycin C drug

2020 ◽  
Vol 1 (6) ◽  
pp. 1909-1919
Author(s):  
Afshan Mohajeri ◽  
Soode Amigh
Keyword(s):  
Carbon Nanotubes ◽  
Boron Nitride ◽  
Mitomycin C ◽  
Boron Nitride Nanotubes ◽  
Poly Caprolactone

The application of chitosan, poly-caprolactone, carbon nanotubes, and boron nitride nanotubes as potential nanocarriers for the delivery of mitomycin C drug is investigated.

Hormones Nanofiltration in Carbon Nanotubes and Boron Nitride Nanotubes Using Uniform External Electric Field Through Molecular Dynamics

2021 ◽  
Vol 21 (11) ◽  
pp. 5499-5509
Author(s):  
Rosely Maria dos Santos Cavaleiro ◽  
Tiago da Silva Arouche ◽  
Phelipe Seiichi Martins Tanoue ◽  
Tais Souza Sá Pereira ◽  
Raul Nunes de Carvalho Junior ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Boron Nitride ◽  
Electric Field ◽  
Field Potential ◽  
Boron Nitride Nanotubes ◽  
Attractive Potential ◽  
Water Molecules ◽  
Computer Simulation Study ◽  
Simulation Time

Hormones are a dangerous group of molecules that can cause harm to humans. This study based on classical molecular dynamics proposes the nanofiltration of wastewater contaminated by hormones from a computer simulation study, in which the water and the hormone were filtered in two single-walled nanotube compositions. The calculations were carried out by changing the intensities of the electric field that acted as a force exerting pressure on the filtration along the nanotube, in the simulation time of 100 ps. The hormones studied were estrone, estradiol, estriol, progesterone, ethinylestradiol, diethylbestrol, and levonorgestrel in carbon nanotubes (CNTs) and boron nitride (BNNTs). The most efficient nanofiltrations were for fields with low intensities in the order of 10-8 au and 10-7 au. The studied nanotubes can be used in membranes for nanofiltration in water treatment plants due to the evanescent field potential caused by the action of the electric field inside. Our data showed that the action of EF in conjunction with the van der Walls forces of the nanotubes is sufficient to generate the attractive potential. Evaluating the transport of water molecules in CNTs and BNNTs, under the influence of the electric field, a sequence of simulations with the same boundary conditions was carried out, seeking to know the percentage of water molecules filtered in the nanotubes.

scholarly journals Nanoreactors: Growth of Carbon Nanotubes inside Boron Nitride Nanotubes by Coalescence of Fullerenes: Toward the World's Smallest Coaxial Cable (Small Methods 9/2017)

Small Methods ◽  
2017 ◽  
Vol 1 (9) ◽  
Author(s):  
Kate E. Walker ◽  
Graham A. Rance ◽  
Áron Pekker ◽  
Hajnalka M. Tóháti ◽  
Michael W. Fay ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Boron Nitride ◽  
Boron Nitride Nanotubes ◽  
Coaxial Cable

scholarly journals The Host-Guest Complexes of Various Carbon Nanotubes (CNTs) and Boron Nitride Nanotubes (BNNTs) with Water at DFT Levels

2021 ◽  
Vol 12 (5) ◽  
pp. 6589-6607
Keyword(s):  
Carbon Nanotubes ◽  
Boron Nitride ◽  
Dft Method ◽  
Boron Nitride Nanotubes ◽  
Water Molecules ◽  
Important Host ◽  
Energy Surfaces ◽  
Double Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes ◽  
And Storage

We have investigated the various nanotube (NT)-water complexes as important host-guest complexes via the DFT method using B3LYP/6-31G* and M06/6-31G* levels of theory. These NTs include single-walled and double-walled carbon nanotubes (SWCNT and DWCNT, respectively). In addition, the boron nitride nanotube (BNNT) and tip-functionalized CNTs are also designed. All geometries turn out as minima on their energy surfaces. Calculated structural and thermodynamic parameters, along with atoms in molecules (AIM) and natural bond orbital (NBO) analyses, indicate that water inside the SWCNTs shows a higher interaction with NT where the nature of interactions is partially electrostatic-partially covalent. Therefore, the SWCNTs turn out as the best candidates for carrying and storage the water molecules.

Sign in / Sign up

Export Citation Format

Share Document