The Effect of Boron Nitride Nanocage on the Thermodynamic and Energetic Properties of TATB

Uroomiye, S. Sepehr; Hajizadeh, Neda; Aazh, Helen

doi:10.22034/ijnc.2020.38406

Document Type : Research Paper

Authors

¹ Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran

² M. A. In Analytical chemistry, Technical assistant of Jestar Sanat Company, No.28, Gilan St, Tehran, Iran

³ Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya

https://doi.org/10.22034/ijnc.2020.38406

Abstract

In this research, IR and frontier molecular orbital computations were employed for investigating the influence of B₁₂N₁₂ on the energetic and thermodynamic parameters of TATB. The Computed enthalpy changes and Gibbs free energy variations showed TATB interaction with this nanostructure is exothermic, spontaneous and experimentally possible. The specific heat capacity values (C_V) revealed the heat sensitivity of TATB has improved sharply after its interaction with BN nanocage. Some structural features like bandgap, chemical hardness, chemical potential, electrophilicity and maximum transferred charge capacity were also computed and the results indicated that the reactivity, conductance and electrophilicity of TATB enhances substantially after its reaction with B₁₂N₁₂. All of the computation were done by density functional theory in the B3LYP/6-31G(d) level of theory.

Keywords

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International Journal of New Chemistry

The Effect of Boron Nitride Nanocage on the Thermodynamic and Energetic Properties of TATB

References

References

Volume 7, Issue 3
July 2020
Pages 184-194

The Effect of Boron Nitride Nanocage on the Thermodynamic and Energetic Properties of TATB

References

References

Volume 7, Issue 3July 2020Pages 184-194

Volume 7, Issue 3
July 2020
Pages 184-194