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Type: Artigo
Title: Molecular dynamics of H-2 storage in carbon nanotubes under external electric field effects: a sensor proposal
Author: Aires, J. C. N.
Neto, A. F. G.
Maneschy, C. E.
Huda, M. N.
Anjos, A. R.
Riul Jr., A.
Souza, J. F.
Neto, A. M. J. C.
Abstract: We present an analysis on molecular dynamics between H-2 molecule interacting with one carbon nanotube section at low initial-temperature of simulation, corresponding to 10(-3) K, and under constant electric field effects, in order to verify the performance of the carbon nanotube like a H-2 sensor, and consequently, indicating its use as an effective internal coating in storage tanks of hydrogen gas. During simulations, the H-2 was relaxed for 40 ps inside and outside of carbon nanotube, describing each possible arrangement for the capture of H-2, and electric field was applied over the system, longitudinally to the carbon nanotube length, promoting the rise of an evanescent field, able to trap H-2, which orbited the carbon nanotube. Simulations for electric fields intensities in a range of 10(-8) au up to 10(-6) au were performed, and mean orbit radius are estimated, as well as, some physical quantities of the system. The quantities calculated were: kinetic energy, potential energy, total energy and temperature in situ, among molar entropy variation. Our results indicates that a combination of electric field and van der Walls interactions derivatives of carbon nanotube is enough to create an evanescent field with attractive potential, showing it system as a good H-2 sensor.
Subject: Hidrogênio
Nanotubos de carbono
Campos elétricos
Dinâmica molecular
Carbon nanotubes
Electric fields
Molecular dynamics
Country: Estados Unidos
Editor: American Scientific Publishers
Rights: fechado
Identifier DOI: 10.1166/jnn.2017.13446
Date Issue: 2017
Appears in Collections:IFGW - Artigos e Outros Documentos

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