Mechanochemical processes in energetic materials : a computational and experimental investigation This book uses experimental and computational methods to rationalize and predict for the first time the relative impact sensitivities of a range of energetic materials. Using knowledge of crystal structures vibrational properties energy transfer mechanisms and experimentally measured sensitivities it describes a model that leads to excellent correlation with experimental results in all cases. As such the book paves the way for a new fully ab initio approach for the design of safer energetic materials based solely on knowledge of their solid state structures. Energetic materials (explosives propellants gas generators and pyrotechnics) are defined as materials that release heat and or gaseous products at a high rate upon stimulus by heat impact shock sparks etc. They have widespread military and civilian uses including munitions mining quarrying demolition emergency signaling automotive safety and space exploration. One of their most important properties is sensitivity to accidental initiation during manufacture transport storage and operation which has important implications for their safe use.