The Effect of B12N12 Substitution on the Properties of TEX Energetic Materials in Different Temperature Conditions: A DFT Study
Journal Title: International Journal of new Chemistry - Year 2018, Vol 5, Issue 1
Abstract
In this study the synthesis 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 was 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.
Authors and Affiliations
Mohammad Reza Jalali Sarvestani; Tahereh Boroushaki; Mehdi Ezzati
Keywords
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