Sensors Using the Molecular Dynamics of Explosives in Carbon Nanotubes Under External Uniform Electric Fields

Possessing a simulated sensor device to identify explosives is of extreme interest to the area of public security to fight against terrorism. In light of this, a carbon armchair nanotube was modeled under the action of an external, longitudinal and uniform electric field at an initial temperature of 1 mK simulation, causing the explosive molecules under analysis to rotate through the carbon nanotube, due to an evanescent effect generated from the action of an electric current and magnetic field induced in this system, and thus behaving as a selective temperature sensor and spinning radius for the molecules. For this, molecular dynamics was used to study the physicochemical properties of the molecules' interactions with a carbon nanotube. The following physical properties, as well as the kinetic, potential, and total energy were calculated for the 2,4,6-trinitrotoluene (TNT), triacetone triperoxide (TATP), hexogen (RDX), hexamethylene triperoxide diamine (HMTD), octogen (HMX) and pentaerythritol tetranitrate (PETN) explosives: thermodynamic conditions such as temperature; entropy variation; and distance between the molecules' center of mass from an armchair type carbon nanotube.