Adsorption of Trinitroanisole on the Surface of Carbon nanotube: A Computational Study

This paper investigates the interaction of carbon nanotube with Trinitroanisole by density functional theory. For this purpose, the structures of Trinitroanisole, carbon nanotube and their derived products at two different configurations were optimized geometrically. Then, IR and frontier molecular orbital computations were implemented on them. The calculated thermodynamic parameters including Gibbs free energy changes (∆Gad), adsorption enthalpy variations (ΔHad) and thermodynamic equilibrium constants (Kth) demonstrated that adsorption of Trinitroanisole is exothermic, spontaneous and irreversible. The effect of doping carbon nanotube with tin was also checked out and the findings indicated that by supplanting carbon with tin, the adsorption process remain exothermic, spontaneous and experimentally feasible. The influence of temperature was also evaluated and the results revealed that 298 K is the optimum temperature for the desired process. The obtained specific heat capacity values proved that by interaction of carbon nanotube with the studied explosive, the heat sensitivity has declined significantly. And this abate has become more intensified by doping carbon nanotube with tin. The structural feature such as density values and N-O and C-NO2 bond lengths substantiated that the detonation pressure, explosive velocity and destructive power of the energetic materials have defused drastically after the adsorbing on the surface of carbon nanotube. The orbital molecular findings indicated that Trinitroanisole have become less reactive, conductive and electrophile after the interaction with nanostructure and this nanostructure can be used for developing novel electrochemical sensors for detection of Trinitroanisole.