Chaoyang Zhang
Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. 0. Box 919-311, 

Mianyang, Sichuan 621999, China. 

EXTENDED ABSTRACT: Energetic materials (EMs) are a group of substances that can transiently release a large quantity of heat and gas by self-redox reactions, and are applied in the military and civilian field. It strictly requires to evaluate energy, safety, mechanical property, environmental adaptability, compatibility, anti-aging performance, environmental-friendliness and cost in an integral sense. In fact, data-driven intelligently designing becomes a major direction in developing EMs. Thus, a high-throughput calculation plat for energetic compounds, EM studio, and a data base for EMs, EM Database, have been established. Thereby, the patch-modelling of molecular structures, calculations and analyses can be automatically finished by a touch. More than 5000 moderate molecules can be dealt per day on the super-computation center of CAEP, by which two orders of computation efficiency have be achieved. In addition, a data base with > 100000 compounds will be constructed, with some important properties like density, heat of formation, bond dissociation energy and detonation properties. All these consolidate a base for intelligent design of energetic molecules. It is accelerating the evolvement of EMs. 

Keywords: intelligent design; high-throughput calculation; EM Database; EM studio.

REFERENCES
[l] Liu Jian, Zhao Shicao, Duan Bowen, He Xudong, Yang Chunming, Pu Xuemei, Zhang Xinben, Xiao Yonghao, Nie Fude, Qian Wen, Li Geng, Zhang Chaoyang. High-Throughput Design of Energetic Molecules. J. Mater. Chem. A, (2023), doi. org/10.1039/D3TA05002E.
[2] Liu Rui, Tang Yuechuan, Tian Jie, Huang Jing, Zhang Chaoyang, Wang Linyuan, Liu Jian. QSPR Models for Sublimation Enthalpy of Energetic Compounds. Chem. Eng. J., 474 (2023), 145725.
[3] Liu Jian, Wang Runwen, Tian Jie, Zhong Kai, Nie Fude, Zhang Chaoyang*. Ring-Preserved Connectivity-Based Hierarchy and Automatic Bond Separation Reaction Platform. Fuel, (2022) 125203.
[4] Yang Chunming, Chen Jie, Wang Runwen, Zhang Miao, Zhang Chaoyang, Jian Liu. Density Prediction Models for Energetic Compounds Merely Using Molecular Topology. J. Chem. Inf. Model., 61(2021), 2582-2593.