TY - JOUR ID - 32294 TI - Computational Study of the Mass, Volume and Surface Effects on the Energetic Properties of RDX Derivatives with Different Fullerenes (C20, C24 and C60) JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Pourkarim, Somayeh AU - Shahzad, Hamideh AD - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran Y1 - 2018 PY - 2018 VL - 5 IS - 1 SP - 11 EP - 17 KW - density functional theory KW - Fullerene KW - C20 KW - C24 KW - C60 KW - RDX and Explosives DO - 10.22034/ijnc.2018.32294 N2 - 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. UR - https://www.ijnc.ir/article_32294.html L1 - https://www.ijnc.ir/article_32294_72e5537b6c71cceb663debe01b189ed9.pdf ER -