Design And Implementation Of Structure Property Relationships Analysis And Performance Prediction System For Energetic Materials

Energetic materials,as the main power source for explosives and rockets,have a widely use in military,aerospace,and civilian applications,prompting Chinese researchers to make further breakthroughs in the field of energetic materials research.In the process of researching traditional energetic materials,it is often required to undergo a large number of complex,cumbersome,and repeated experiments in order to obtain performance updates.There are many unfavorable factors such as low efficiency,high cost,high labor intensity,and high risk.In the current situation,the statistical data analysis algorithm was used to analyze the structure-activity relationship between the properties of energetic materials and the molecular structure of the experimental data of the relationship between the performance of aromatic compounds and their molecular structure.The corresponding structure-activity relationship was established.Based on this model,a set of structure-activity relationship analysis and performance prediction software system for aromatic compounds was designed and implemented.The system integrates the combustion thermal performance,impact sensitivity performance,structure-activity relationship analysis to generate the helium performance and structural parameters,performance prediction,and the display of calculation results for energy-efficient material structure-activity relationship data management and simulation.It provides software tools for the computer simulation design of energetic materials and the performance prediction and molecular structure design of novel allomeric energetic materials.The tools for pre-fitting simulation and digital simulation will effectively reduce the number of experiments,shorten the development cycle and reduce the cost of the experiment.The main research work is as follows:(1)An improved structure-activity relationship analysis model is proposed.This model is based on convenient parameter selection and supports the analysis of the structure-activity relationship between the heat of combustion,impact sensitivity,enthalpy formation performance,and molecular structure of energetic materials.(2)Based on the analysis of the results of the structure-activity relationship of energetic materials,an algorithm for predicting the performance of energetic materials is established.It has been verified that the performance prediction and the literature values have a high degree of fitness(up to 95%).(3)Design and implementation of molecular structure-activity relationship analysis and performance prediction system for energetic materials,to meet the needs of energetic material design,performance evaluation of formula selection.