Research And Development Of Interactive System For High Throughput Design Of Ener Getic Materials

Energetic materials,also known as "high energy compounds",generally refer to explosives or explosives in a broad sense,they cover propellant(gunpowder),explosive and primary explosive,etc,with extremely wide coverage.The traditional research and development mode of energetic materials is mainly based on experiments,that is,the next step is to study the parameters obtained after explosion.Recently,due to the rapid development of computers,there has been a research and development mode of energetic materials by means of "calculation",however,due to the problems of complex human-computer interaction,low calculation efficiency,tedious data analysis and too long cycle,the mode is still insufficient to meet the needs of current material development.The core of high-throughput computing technology is "architecture level data flow idea",which emphasizes the characteristics of high-throughput,strong real-time,low latency and easy to expand.At present,high-throughput research and development mode is one of the best solutions in the field of material research and development.However,although high-throughput research has been widely used in other materials research fields,there is a lack of a special interactive system for high-throughput design of energetic materials.The developed system takes the parent(mol)and the substituent(smiles)as the input,generates a large number of molecules through high-throughput mode,then quantizes these molecules on the supercomputing platform,and finally returns the analysis data to the user for screening.The work of this paper is mainly reflected in the following aspects:First,Participated in the construction of an interactive platform for high-throughput design of energetic materials.The interactive platform integrates the functions of command input,data analysis display,molecular drawing and molecular 3D structure display.Compared with the traditional operations such as command line input and manual data analysis,it significantly reduces the complexity of human-computer interaction and the learning cost of computer operation.Second,High throughput molecular structure formation.With the parent and substituent as the input of the "molecular generator",a large number of molecules can be generated at one time,and then the available molecules can be left for the design of energetic molecules after the operation of weight removal and structure optimization.Through repeated experiments,it has been proved that the high-throughput molecules can be used,and a lot of time for manual drawing of molecules has been saved,and the research and development efficiency has been improved geometrically.Third,Selection of detonation parameters prediction equation based on nitro group.The KJ non-state detonation parameter prediction equation and the BKW state detonation parameter prediction equation are integrated together,and the detonation parameter calculation equation can be selected automatically by calculating the proportion of energetic molecular oxygen nitro and carbon nitro,which can predict the detonation parameters more accurately.