Intrinsic Structures and Properties of Energetic Materials

Chaoyang Zhang is a professor at the Institute of Chemical Materials, China Academy of Engineering Physics. He received his Ph.D. in physical chemistry from Fudan University, China. He is also an adjunct professor at Beijing Computation Science Research Centre, the University of Science and Technology of China, Chongqing University and Southwest University of Science and Technology, China. His research focuses on computational energetic materials. He was awarded Yu-Min Mathematical Prize and Deng-Jiaxian Youth Science and Technology Prize for his research on energetic materials.Dr. Jing Huang is a research associate in the Institute of Chemical Materials, China Academy of Engineering Physics. She received her Ph.D. in theoretical and computational chemistry from Nanjing University, China in 2021. She is interested in the research on the machine learning for energetic materials, high-accuracy potential energy surface and molecular spectroscopy.Dr. Rupeng Bu receivedhis Ph.D. in materials science & engineering from China Academy of Engineering Physics in 2022, supervised by Prof. Chaoyang Zhang. His main research interest is crystal engineering of energetic materials.

• 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.- π-stacking in energetic crystals.- Crystal engineering for creating low sensitive and highly energetic materials.