Significant reduction of the triggering electric field for half-metallicity in hydrogenated carbon nanotubes by optimized field direction

2013 ◽  
Vol 13 (5) ◽  
pp. 894-896 ◽  
Author(s):  
Kyu Won Lee ◽  
Cheol Eui Lee
Keyword(s):  
Carbon Nanotubes ◽  
Electric Field ◽  
Field Direction ◽  
Half Metallicity

Influence of electric field type on the assembly of single walled carbon nanotubes

2004 ◽  
Vol 383 (3-4) ◽  
pp. 235-239 ◽  
Author(s):  
M. Senthil Kumar ◽  
T.H. Kim ◽  
S.H. Lee ◽  
S.M. Song ◽  
J.W. Yang ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Electric Field ◽  
Single Walled Carbon Nanotubes ◽  
Single Walled Carbon ◽  
Field Type ◽  
Walled Carbon Nanotubes

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.

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