Energetic Molecules Drived High-throughput
Calculations and Big Data
Chaoyang
Zhang*
Institute
of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box
919-311, Mianyang, Sichuan 621999, China
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; meanwhile, it
undergoes a high risk to operate EMs, because they are prone to react, combust
and even denote once simulated sufficiently. All these increase the difficulty
in create new EMs with excellent properties and performances. In fact, it is a
worldwide challenge to find new excellent EMs. Compared with other materials,
EMs are evolved more slowly at a lower level. The date-out research and
development mode is response for the current situation. Nowadays, the creation
of new EMs proceeds in a complicated and tandem way of design, synthesis,
characterization, formulation manufacture, and performance evaluation. We aim
to change the mode by carrying out high-throughput calculations and
constructing big data base for intelligently designing new energetic molecules,
find the genome groups of EMs, and accelerate the creation of new compounds.
Recently, we established a high-throughput calculation plat for energetic
compounds, EM studio 1.0, by which 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 in future. It is expected to accelerate the evolvement of
EMs.
Keywords: intelligent design; high-throughput calculation; data base; EM studio 1.0.
Chaoyang Zhang is a professor and a Ph.D supervisor of Institute of Chemical Materials, CAEP. He got his doctor’s degree of physical chemistry from Fudan University. Now, he is the member of Combustion Chemistry Division of Chinese Chemical Society (CCS), the member of Materials & Devices under Extremes Division of Chinese Materials Research Society (CMRS), and the member of Scholar Committee of State Laboratory of Explosives & Combustion. And currently he is part-time professors of Beijing Computation Science Research Centre, University of Science and Technology of China, Chongqing University, and Southwest University of Science and Technology. He has published more than 100 papers on JACS, JPC, PCCP, CGD, CEC and JCC. He was awarded Yu-Min Mathematical Prize and Deng-Jiaxian Youth Science and Technology Prize for his scientific research on energetic materials.