Chemical reactivity changes in energetic crystals upon phase transformation at elevated temperature and pressure

Energetic crystals (such as CL20) exhibits numerous phases at different pressure and temperature. Apart from changes to the molecular crystal structure, the primary difference in the different phases of CL20 are associated with the orientations of the nitro group. Even though it is quite well known that changes in molecular structure of a crystal results in changes to the physical response of a material, but changes in chemical surface reactivity of the material are not quite well understood. In this study, changes in surface chemical reactivity of different phases of CL20 have been investigated. Studies involving surface chemical reactivity includes detailed estimation of quantum chemical parameters such as chemical hardness, electrophilicity, fukui indices. It is anticipated that changes in surface chemical reactivity affects the activation energy as well as the bonding of the energetic crystal with the polymeric binder.