Trapping Using Molecular Dynamics of Natural Gas in Carbon Nanotubes Under the External Uniform Electric Field

Abstract

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.