Document Type: Research Paper
Department of Pure and Applied Chemistry, Faculty of Pure and Applied Sciences, Ladoke Akintola, University of Technology, P.M.B. 4000, Ogbomosho, Oyo State, Nigeria.
In this research, HMX energy derivatives with different carbon-containing fullerenes in different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, enthalpy, entropy and Gibbs free energy relative to molecular mass, molecular volume and measured level in this study at a given temperature, were evaluated against each other.