پارامترهای ترمودینامیکی مشتقات ماده (tta) با نانو قفس بور نیتریددر شرایط دمایی متفاوت ، روش تئوری تابعی چگالی

in this study the reaction of the derivative , material [1,5-b]  tetrazolo [1,2,4] terry inflorescences (tta)  with boron nitride nano- cages 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 .