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Performance estimating system of energy-containing compound

A compound and performance technology, applied in the field of energetic compound performance prediction system, can solve the problems of inconvenient search of energetic compounds, high risk, long cycle, etc., and achieve the effect of avoiding blind synthesis of compounds and achieving good flexibility.

Active Publication Date: 2019-03-01
XIAN MODERN CHEM RES INST
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Problems solved by technology

At present, the properties of energetic compounds are mainly obtained in two ways: one way is obtained through experimental testing, which has the disadvantages of large sample size, high risk, and long cycle time; the other way is through the use of quantum chemistry , Quantum Mechanics, Molecular Dynamics, Chemometrics, and Empirical Formulas. This approach has the characteristics of rapidity and high safety, but it requires professional theoretical researchers of energetic materials to complete it. inconvenience caused by personnel
In addition, the properties of energetic compounds are scattered in various literatures, which is not convenient for energetic compound researchers to search

Method used

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  • Performance estimating system of energy-containing compound
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  • Performance estimating system of energy-containing compound

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0046] Figure 6 It is a specific example diagram of the performance prediction of the new energetic compound bis(3-nitro4-azofurazan) 1,2,3,4-pyrazine-1,3-dioxide, combined below Figure 6 Be explained:

[0047] Import the descriptor data of bis(3-nitro4-azofurazan)1,2,3,4-tetrazine-1,3-dioxide, and select the furoxan compound as the model according to the compound structure. After data preprocessing, modeling and evaluation, it is determined that the polynomial partial least squares model is used to estimate the density, enthalpy of formation, detonation velocity, detonation heat, detonation pressure and impact sensitivity of the compound.

Embodiment 2

[0049] Figure 7 It is a specific example diagram of the performance prediction of the new energetic compound 1,3,5-trinitro-2,4,6-tri(N-dinitro)benzene, combined below Figure 7 Be explained:

[0050] Import the descriptor data of 1,3,5-trinitro2,4,6-tri(N-dinitro)benzene, select aromatic compounds as modeling objects according to the compound structure, and preprocess and model the data After evaluation, it was determined that the principal component analysis model was used to estimate the density, enthalpy of formation, detonation velocity, detonation heat, detonation pressure and impact sensitivity of the compound.

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Abstract

The invention discloses a performance estimating system of an energy-containing compound. The performance estimating system comprises (1) a data management module, (2) a data preprocessing module, (3)a model establishing and evaluating module and (4) a performance estimating module. The system is used for querying and estimating the performance of density, formation enthalpy, detonation speed, detonation heat, detonation pressure and impact sensitivity of the energy-containing compound, and has the advantages of convenient use, fast and accurate performance estimation and the like.

Description

technical field [0001] The invention relates to a performance prediction system, in particular to a performance prediction system for energetic compounds. Background technique [0002] Energetic compounds are the power source and source of power for launching and damaging advanced weapons and equipment. The performance of energetic compounds is directly related to the power of weapons and equipment. At present, the properties of energetic compounds are mainly obtained in two ways: one way is obtained through experimental testing, which has the disadvantages of large sample size, high risk, and long cycle time; the other way is through the use of quantum chemistry , Quantum Mechanics, Molecular Dynamics, Chemometrics, and Empirical Formulas. This approach has the characteristics of rapidity and high safety, but it requires professional theoretical researchers of energetic materials to complete it. The staff is an inconvenience. In addition, the properties of energetic compo...

Claims

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Application Information

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IPC IPC(8): G16C20/30G16C20/90
Inventor 来蔚鹏廉鹏刘英哲尉涛马义丁汤宏胜李华葛忠学王伯周
Owner XIAN MODERN CHEM RES INST
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