Molecular Dynamics of H₂ Storage in Carbon Nanotubes Under External Electric Field Effects: A Sensor Proposal

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.