Adsorption of Bis(1,4-dinitro toprop-2-yl) Nitramine on Boron Nitride Nano-cages Surfaces: DFT Studies

Subject Areas : Journal of Physical & Theoretical Chemistry

Roya Ahmadi ¹ ()
Maryam Ebrahimikia ² ()
Elham Pournamdar ³ ()

Received: 2017-10-14 Accepted : 2017-11-28 Published : 2017-07-01

Keywords: Enthalpy, BNA, boron nitride nano cage, temperature,

Abstract :

In this study Bis(1,4-dinitro toprop-2-yl) Nitramine, BNA, was attached to boron nitride nano- cages (B12N12). , thermodynamic parameters of BNA with B12N12 have been computed using one of the methods of density functional theory (B3LYP) In the temperature variety 300 to 400 K each 10 degree one times, were calculated. So these materials were geometrically optimized. After that thermodynamic parameters were calculated. Enthalpy values (ΔH), Specific heat capacity (Cv) and Gibbs free energy (ΔG) were computed for these reactions. Finally, the effect of nano structures on explosion properties and other chemical attributes of BNA were evaluated.

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Adsorption of Bis(1,4-dinitro toprop-2-yl) Nitramine on Boron Nitride Nano-cages Surfaces: DFT Studies