Energetic/energy-stored materials

The chemical energy generated by the combustion of energetic materials is converted to thermodynamic energy used for propulsion and explosion. As described in the preceding sections of this chapter, the amount of stored chemical energy is... 

For the MD calculation, i.e., the free dynamic evolution of the whole system of particles, energetic functions are needed, which describe the particle-particle interactions between all types of chemical elements. Ah material-specihc information is stored in these so-called potential energy functions and the equilibrium conditions result from it. In simple cases, it might be sufficient to use potential energy functions, which are only a function of separation distance between two neighboring atoms, the so-called... 

It is hoped that the energy of the explosive will be identified in terms of electronic levels. Each molecule stores about 18 eV/mole of energy, and so far electronic transitions that lead to this energy release between the reactants and products have not been identified. The MO picture will also aid in the explanation of explosives sensitivity. Description of the behavior of energetic materials on such a fundamental basis will put them on par with other materials like semiconductors that can be understood in terms of the electronic levels. 

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