Computational Study of the Mass, Volume and Surface Effects on the Energetic Properties of RDX Derivatives with Different Fullerenes (C20, C24 and C60)

International Journal of New Chemistry

Somayeh Pourkarim¹  Hamideh Shahzad¹ 

[1] Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran;

关键词: density functional theory;    fullerene;    c20;    c24;    c60;    rdx and explosives;   

DOI  :  10.22034/ijnc.2018.32294

来源: DOAJ

【 摘 要 】

In this study derivatives of energetic matter RDX with Fullerenes has different carbon in different temperature conditions, by Using density functional theory Were studied. For this purpose, at the first, the materials were geometrical optimized, then the calculation related to thermodynamic parameters on all of them were done. Then the process of changes parameters dependents on energy including capacity specific heat, enthalpy, entropy, Gibbs free energy towards Molecular mass, volume molecule, measured level in this study at Certain temperature, relative to each other Was evaluated.

【 授权许可】

Unknown