The Effect of B12N12 Substitution on the Properties of TEX Energetic Materials in Different Temperature Conditions: A DFT Study

In this study the synthesise of the derivative of boron nitride nano- cages with energetic material (TEX) in different conditions of temperature , density functional theory methods were studied . For this purpose, the material on both sides were geometrically optimized reaction , then the calculation of the thermodynamic parameters were performed on all of them . The values of ΔH, ΔG, ΔS the reaction at different temperatures for different products together, these parameters in the raw material is obtained . And finally, the best temperature for the synthesis of derivatives of explosives, according to the results of thermodynamic parameters were evaluated