Title of article
The Effect of B12N12 Substitution on the Properties of TEX Energetic Materials in Different Temperature Conditions: A DFT Study
Author/Authors
Jalali Sarvestani ، Mohammad Reza - islamic azad university, yadegare imam khomeini (rah) share-rey branch , Boroushaki ، Tahereh - islamic azad university, yadegare imam khomeini (rah) share-rey branch , Ezzati ، Mehdi - islamic azad university, yadegare imam khomeini (rah) share-rey branch
Pages
8
From page
18
To page
25
Abstract
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
Keywords
Enthalpy of formation , TEX , boron nitride cage
Journal title
International Journal of new Chemistry
Serial Year
2018
Journal title
International Journal of new Chemistry
Record number
2466416
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