Determination of thermodynamic parameters of produced materials from (ATTZ) with boron nitride nano-cages in different conditions of temperature, with DFT method
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
Roya Ahmadi
1
(Associate Professor- Yadegar Emam Khomeini Branch of Islamic Azad University)
Elahe Sadat Mirkamali
2
(Young Researchers and Elite Clube, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad
University, Tehran, Iran)
کلید واژه: Enthalpy, ATTz, boron nitride cage,
چکیده مقاله :
6-Amino-1,2,4-triazolo[4,3-b][1,2,4,5]tetrazine (ATTz)is an explosive material, that has been synthesized from the reaction of 3,6-diaminotetrazine , with nitrous acid and then sodium azide. In the simplest terms, an explosive is defined as a substance, which on initiation by friction, impact, shock, spark, flame, heating, or any simple application of an energy pulse, undergoes a rapid chemical reaction evolving a large amount of heat and so exerting a high pressure on its surroundings. The vast majority of explosives release gaseous products on explosion. In this study the reaction of 6-Amino-1,2,4-triazolo[4,3-b][1,2,4,5]tetrazine (ATTz) with boron nitride Nano- cages in different conditions of temperature, by density functional theory methods was investigated. For this purpose, the material on both sides of reaction was geometrically optimized, and then the calculation of the thermodynamic parameters was performed on all of them. The values of ΔH, ΔG, ΔS for this reaction at different temperatures were obtained, and finally, the best temperature for the synthesis of explosives nano derivatives, according to the results of thermodynamic parameters were evaluated.
