Energetic Materials: Known to Unknown

Abstract:
Energetic materials with high performance, low sensitivity and being eco-friendly are important in both civil and military applications. Computer simulations can provide prior description of fundamental properties leading to suitable application of an energetic material. The present talk mainly focuses on the prediction of thermo-physical properties of various solid explosives using advanced density functional theory methods. Few case studies will be discussed to illustrate the role of dispersive interactions, phase stability, equation of state and vibrational properties of energetic materials. In addition, this talk emphasizes the prerequisite of quasiparticle calculations to provide the correlation between band gap and photosensitivity.