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HMX crystal molecular dynamics simulation precision improvement method and single crystal structure preparation method

A technology of molecular dynamics and single crystal structure, applied in the fields of analytical materials, organic chemistry, scientific instruments, etc., can solve the problems that the simulation accuracy of HMX crystal molecular dynamics needs to be further improved, and achieve universal applicability, improved calculation accuracy, The effect of improving the accuracy of structural parameters and density calculations

Pending Publication Date: 2021-04-16
XIAN MODERN CHEM RES INST
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0004] In view of the deficiencies in the prior art, the purpose of the present invention is to provide a method for improving the accuracy of HMX crystal molecular dynamics simulation and a method for preparing a single crystal structure, so as to solve the problem that the accuracy of HMX crystal molecular dynamics simulation needs to be further improved in the prior art question

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  • HMX crystal molecular dynamics simulation precision improvement method and single crystal structure preparation method
  • HMX crystal molecular dynamics simulation precision improvement method and single crystal structure preparation method
  • HMX crystal molecular dynamics simulation precision improvement method and single crystal structure preparation method

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Embodiment 1

[0037] This embodiment provides a method for improving the accuracy of HMX crystal molecular dynamics simulation, which specifically includes the following steps:

[0038] Step 1, using the solvent evaporation method to carry out recrystallization preparation of HMX crystals:

[0039] Take 0.2g of HMX and place it in a 500mL beaker, measure 200mL of acetone, place it in a water bath at 30°C, stir it until the explosive is completely dissolved, filter the explosive solution with qualitative filter paper to remove solid impurities, seal it with a plastic film and put it on the plastic Prick 20 small holes with needles on the membrane, and the solvent is naturally volatilized at 298K. When explosive crystals appear in the solution, filter and dry to obtain white HMX crystals;

[0040] Step 2. Select a single crystal for X-ray diffraction experiment:

[0041] Select a single crystal with a size of 0.36×0.29×0.16mm for X-ray diffraction experiment; use Mo Kα ray (λ=0.071073nm), gr...

Embodiment 2

[0049] This embodiment provides a method for improving the accuracy of HMX crystal molecular dynamics simulation, which specifically includes the following steps:

[0050] Step 1, using the solvent evaporation method to carry out recrystallization preparation of HMX crystals:

[0051] Take 0.2g of HMX and place it in a 500mL beaker, measure 200mL of acetone, place it in a water bath at 30°C, stir until the explosives are completely dissolved, filter the explosive solution with qualitative filter paper to remove solid impurities, seal it with a plastic film and place it on the plastic film Prick 20 small holes with a needle, and the solvent is naturally volatilized at 298K. When explosive crystals appear in the solution, filter and dry to obtain white HMX crystals;

[0052] Step 2. Select a single crystal for X-ray diffraction experiment:

[0053] Select a single crystal with a size of 0.36×0.29×0.16mm for X-ray diffraction experiment; use Mo Kα ray (λ=0.071073nm), graphite mo...

Embodiment 3

[0060] This embodiment provides a kind of HMX single crystal structure preparation method, and this method comprises the following steps:

[0061] Step 1, using the solvent evaporation method to carry out recrystallization preparation of HMX crystals:

[0062] Take 0.2g of HMX and place it in a 500mL beaker, measure 200mL of acetone, place it in a water bath at 30°C, stir it until the explosive is completely dissolved, filter the explosive solution with qualitative filter paper to remove solid impurities, seal it with a plastic film and put it on the plastic Prick 20 small holes with needles on the membrane, and the solvent is naturally volatilized at 298K. When explosive crystals appear in the solution, filter and dry to obtain white HMX crystals;

[0063] Step 2. Select a single crystal for X-ray diffraction experiment:

[0064] Select a single crystal with a size of 0.36×0.29×0.16mm for X-ray diffraction experiment; use Mo Kα ray (λ=0.071073nm), graphite monochromator, sca...

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Abstract

The invention provides an HMX crystal molecular dynamics simulation precision improvement method and a single crystal structure preparation method, and the method employs an HMX single crystal structure with an R factor of 0.035 as an input structure, and carries out the molecular dynamics simulation of an HMX crystal. The obtaining process of the HMX single crystal structure comprises the following steps: firstly, recrystallizing an HMX crystal by adopting a solvent evaporation method to obtain a white HMX crystal; and then selecting a single crystal to carry out an X-ray diffraction experiment to obtain the HMX single crystal structure. According to the method, a solvent evaporation preparation method and a high-precision single crystal X-ray diffraction characterization method are combined to obtain the HMX single crystal structure of which the R factor is lower than that of the existing reported HMX single crystal structure. Compared with an HMX single crystal structure obtained through Eiland representation and a common OCHTETl2 single crystal structure, the obtained HMX single crystal structure serves as an input file, the calculation errors of the HMX crystal density obtained through calculation are reduced to 1.16% from 3.8% and 2.27% respectively, and the calculation precision is greatly improved.

Description

technical field [0001] The invention belongs to the field of energetic material design, relates to HMX crystal molecular dynamics processing, in particular to a method for improving the simulation accuracy of HMX crystal molecular dynamics and a method for preparing a single crystal structure. Background technique [0002] Octojin (HMX) has the advantages of high density, high detonation velocity, high detonation pressure, good thermal stability and chemical stability. With the development of modern global rapid attack technology, ammunition is required to be miniaturized, able to carry more weapons and ammunition in a limited space, and significantly improve attack efficiency, so as to achieve the combat effect of "one-shot kill", the effective energy load of ammunition damage must be increased Therefore, how to improve the performance of HMX through design will have great military significance and promotion prospects. One of the most commonly used methods for the design o...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N23/20G01N23/20008C07D257/02
Inventor 陶俊王晓峰王浩封雪松薛乐星冯晓军
Owner XIAN MODERN CHEM RES INST
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