Sensores de narcóticos, gás natural e syngás utilizando nanotubos de carbono sob ação de campo elétrico externo

Abstract

This work presents an analysis of the molecular dynamics between several illicit drugs: benzoylmethylecgonine, diacetylmorphine, 3,4 methylenedioxymethamphetamine, D-Deoxefedrine, lysergic acid diethylamide and, interacting with a section of carbon nanotubes at low initial temperature, corresponding to 10-3 K, and under a uniform electric field, like a drug detection system. In addition to the analysis of the behavior of natural gas molecules and SYNGAS interacting with a carbon nanotube at an initial simulation temperature of 300K, with all systems being relaxed by 50 ps outside the carbon nanotube, describing each possible arrangement for capture; a constant external electric field was then applied to the systems, longitudinally, along the length of the carbon nanotube, promoting an evanescent effect, capable of trapping them orbiting the carbon nanotube. Simulations for electric field intensities within a range of 10-5 to 10-1 a.u. were performed, to verify the behavior of drugs, while for the molecules that comprise Natural Gas and SYNGAS, a range of 10-8 to 10-1 a.u. was adopted. Average orbital radii were estimated, in addition to a number of thermodynamic properties. Our results indicate that the combination of a uniform external electric field and van der Waals interactions in a carbon-derived nanotube is enough to create an evanescent field of attractive potential, modeling it as a system for the detection of temperature and drug rays .