We present an analysis on molecular dynamics between H2 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 H2 sensor, and consequently, indicating its use as an effective internal coating in storage tanks of hydrogen gas. During simulations, the H2 was relaxed for 40 ps inside and outside of carbon nano-tube, describing each possible arrangement
for the capture of H2, and electric field was applied over the system, longitudinally to the carbon nanotube length, promoting the rise of an evanescent field, able to trap H2, 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 H2 sensor.
We perform behavioral analysis of natural gas and SYNGAS molecules interacting with a carbon nanotube at an initial simulation temperature of 300 K, and under a uniform electric field, as a gas sensor system using molecular dynamics. Each gas molecule was relaxed for 50 ps outside the
carbon nanotube, describing each possible arrangement. A constant external electric field was applied longitudinally to this system, along the length of the carbon nanotube, promoting an evanescent effect, capable of trapping each gas molecule by spinning around it. The electric field intensities
were from a range of 10–8 a.u. to 10–1 a.u. were performed, and mean orbit radii and thermodynamic properties were estimated. The results indicate that an external uniform electric field and van der Waals interactions in a carbon-derived nanotube are sufficient
to create an evanescent field of attractive potential, presenting it as a practical system for detecting through temperature and ray analysis, of the GN molecules and the SYNGAS.
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