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

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

کلیدواژه ها:

Density Functional Theory ، Fullerene ، C20 ، C24 ، C60 ، RDX and Explosives