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Jalali Sarvestani, M., Boroushaki, T., Ezzati, M. (2018). The Effect of B12N12 Substitution on the Properties of TEX Energetic Materials in Different Temperature Conditions: A DFT Study. International Journal of New Chemistry, 5(1), 427-434.
Mohammad Reza Jalali Sarvestani; Tahereh Boroushaki; Mehdi Ezzati. "The Effect of B12N12 Substitution on the Properties of TEX Energetic Materials in Different Temperature Conditions: A DFT Study". International Journal of New Chemistry, 5, 1, 2018, 427-434.
Jalali Sarvestani, M., Boroushaki, T., Ezzati, M. (2018). 'The Effect of B12N12 Substitution on the Properties of TEX Energetic Materials in Different Temperature Conditions: A DFT Study', International Journal of New Chemistry, 5(1), pp. 427-434.
Jalali Sarvestani, M., Boroushaki, T., Ezzati, M. The Effect of B12N12 Substitution on the Properties of TEX Energetic Materials in Different Temperature Conditions: A DFT Study. International Journal of New Chemistry, 2018; 5(1): 427-434.

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

Article 3, Volume 5, Issue 1 - Serial Number 12, Spring 2018, Page 427-434  XML PDF (389 K)
Document Type: Research Paper
Authors
Mohammad Reza Jalali Sarvestani 1; Tahereh Boroushaki2; Mehdi Ezzati2
1Young researchers and elits club, islamic azad university, yadegare imam khomeini (rah) share-rey branch
2Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
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.
Keywords
Thermodynamic parameters; TEX; Boron nitride cage and Density functional theory
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