This book highlights the intrinsic structures of all kinds of energetic compounds and some structure-property relationships therein. Energetic materials are a class of energy materials that can transiently release a large amount of gases and heat by self-redox after stimulated and usually refer to explosives, propellants and pyrotechnics. Nowadays, in combination with various theories and simulation-aided material design technologies, many new kinds of energetic materials like energetic extended solids, energetic ionic salts, energetic metal organic frames, energetic co-crystals and energetic perovskites have been created, in addition to traditional energetic molecular crystals. It is somewhat dazzling, and an issue of how we can understand these new types of energetic materials is raised. In the past about 20 years, we were immersed in the computational energetic materials. By means of defining a concept of intrinsic structures of energetic materials, which refers to the crystal packing structure of energetic materials, as well as molecule for molecular solid specially, the microscopic structures have been mostly clarified, and related with many macroscopic properties and performances, with molecular simulations. This book presents our understanding about it. Thereby, a simply and new way to readily understand energetic materials is expected to be paved, based on this book.

Describes and explains intrinsic structure of energetic materials in a systematic and comprehensive manner

Introduction.- Classification of Energetic Crystals.- Application of molecular simulation methods in treating intrinsic structures of energetic materials.- Energetic molecules & single-component energetic molecular crystals.- Polymorphism and polymorphic transition in energetic molecular crystals.- Energetic ionic crystals.- Energetic cocrstals.- Energetic atomic crystals, energetic metallic crystals & energetic mixed-type crystals.- Hydrogen bonding, hydrogen transfer and halogen bonding.- ¿-stacking in energetic crystals.- Crystal engineering for creating low sensitive and highly energetic materials.