To explore the relationship between energy transfer rate and impact sensitivity by the first-principle calculation method

To investigate the relationship between impact sensitivity and energy transfer rate, the energy transfer behaviors of seven energetic materials were estimated. We divide energy transfer in molecules into two parts, which are the intramolecular energy transfer and the outward energy dissipation between the molecules, respectively. We use new defined parameter T to reflect the rate of energy transfer within the molecule. The sound velocity is used to reflect the rate at which energy is dissipated out of the molecule. The results show that the faster the energy transfer and the slower the intermolecular dissipation, the more sensitive the energetic material is.