CN112666195A - HMX crystal molecular dynamics simulation precision improving method and single crystal structure preparation method - Google Patents

HMX crystal molecular dynamics simulation precision improving method and single crystal structure preparation method Download PDF

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CN112666195A
CN112666195A CN202011591589.9A CN202011591589A CN112666195A CN 112666195 A CN112666195 A CN 112666195A CN 202011591589 A CN202011591589 A CN 202011591589A CN 112666195 A CN112666195 A CN 112666195A
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hmx
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陶俊
王晓峰
王浩
封雪松
薛乐星
冯晓军
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Xian Modern Chemistry Research Institute
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Abstract

The invention provides a method for improving the molecular dynamics simulation precision of an HMX crystal and a method for preparing a single crystal structure. The acquisition process of the HMX single crystal structure comprises the following steps: firstly, recrystallizing an HMX crystal by adopting a solvent volatilization method to prepare a white HMX crystal; then, selecting a single crystal to perform an X-ray diffraction experiment to obtain the HMX single crystal structure. The method combines a solvent volatilization preparation method and a high-precision single crystal X-ray diffraction characterization means to obtain the HMX single crystal structure with the R factor lower than that of the existing report. Compared with the HMX single crystal structure obtained by Eiland characterization and the common OCHTETl2 single crystal structure, the calculation errors of the HMX crystal density calculated by taking the obtained HMX single crystal structure as an input file are respectively reduced from 3.8% and 2.27% to 1.16%, and the calculation accuracy is greatly improved.

Description

HMX crystal molecular dynamics simulation precision improving method and single crystal structure preparation method
Technical Field
The invention belongs to the field of energetic material design, relates to HMX crystal molecular dynamics processing, and particularly relates to a HMX crystal molecular dynamics simulation precision improving method and a single crystal structure preparation method.
Background
HMX has the advantages of high density, high detonation velocity, high detonation pressure, good thermal stability and chemical stability, and is a single-substance high explosive with the highest energy level and the best comprehensive performance. Along with the development of the modern global rapid attack technology, the ammunition is required to be miniaturized, more weapon ammunitions can be carried in a limited space, the attack efficiency is obviously improved, the fighting effect of 'killing one' is achieved, the effective energy load of ammunition damage must be improved, and how to improve the HMX performance through design has military significance and popularization prospect. One of the most common approaches to HMX-based energetic material design at this stage is molecular dynamics.
The structure of the single crystal is used as the input of the molecular dynamics simulation design, the influence on the simulation precision is large, and the only 2 single crystal structures adopted in the current HMX molecular dynamics simulation are the single crystal structures obtained by Eiland P F research in 1955 (Phillip Frank Eiland and Ray Pepinsky. the crystal structure of cyclotrameteine tetranitramine,1955.) and the OCHTETl2 structure (choice C S, Boutin H P, A term of the crystal structure of cyclotetramine tetranitramine by neutron diffraon, Acta crystals, 1970, B26: 1235) in the CCDC data obtained by research in 1970. the R factors of the two single crystal structures are 0.108 and 0.059 respectively, and the R factor represents the difference between the obtained single crystal structure and the actual HMX crystal structure, and the more the HMX single crystal structure and the HMX crystal structure are obtained.
Disclosure of Invention
Aiming at the defects in the prior art, the invention aims to provide a method for improving the molecular dynamics simulation precision of an HMX crystal and a method for preparing a single crystal structure, and solve the technical problem that the molecular dynamics simulation precision of the HMX crystal in the prior art needs to be further improved.
In order to solve the technical problems, the invention adopts the following technical scheme:
a method for improving the molecular dynamics simulation precision of an HMX crystal adopts an HMX single crystal structure with an R factor of 0.035 as an input structure to perform molecular dynamics simulation on the HMX crystal.
The invention also has the following technical characteristics:
the acquisition process of the HMX single crystal structure comprises the following steps: firstly, recrystallizing an HMX crystal by adopting a solvent volatilization method to prepare a white HMX crystal; then, selecting a single crystal to perform an X-ray diffraction experiment to obtain the HMX single crystal structure.
The specific process for preparing the HMX crystal by recrystallizing the HMX crystal by adopting a solvent volatilization method comprises the following steps: putting HMX in a 500mL beaker, measuring 200mL of acetone, putting in a 30 ℃ water bath, stirring the rod until the explosive is completely dissolved, filtering the explosive solution by using qualitative filter paper, removing solid impurities, sealing the opening by using a plastic film, pricking 20 small holes on the plastic film by using needles, naturally volatilizing the solvent under the condition of 298K, and filtering and drying when explosive crystals appear in the solution to obtain white HMX crystals.
The specific process of selecting single crystal to carry out X-ray diffraction experiment is as follows: scanning with Mo K α radiation (λ 0.071073nm), a graphite monochromator, at a temperature of 298K, in an ω -scan manner, over a scan range: theta is more than or equal to 1.89 degrees and less than or equal to 25.09 degrees, h is more than or equal to-7 degrees and less than or equal to 6, k is more than or equal to-15 degrees and less than or equal to 14, l is more than or equal to-23 degrees and less than or equal to 23 degrees, and the HMX single crystal structure is obtained.
The invention also provides a method for improving the molecular dynamics simulation precision of the HMX crystal, which specifically comprises the following steps:
step one, recrystallizing an HMX crystal by adopting a solvent volatilization method:
putting HMX into a 500mL beaker, measuring 200mL of acetone, putting into a 30 ℃ water bath, stirring the rods until the explosive is completely dissolved, filtering the explosive solution by using qualitative filter paper to remove solid impurities, sealing the explosive solution by using a plastic film, pricking 20 small holes on the plastic film by using needles, naturally volatilizing the solvent under the condition of 298K, and filtering and drying when explosive crystals appear in the solution to obtain white HMX crystals;
step two, selecting single crystals to perform an X-ray diffraction experiment:
scanning with Mo K α radiation (λ 0.071073nm), a graphite monochromator, at a temperature of 298K, in an ω -scan manner, over a scan range: theta is more than or equal to 1.89 degrees and less than or equal to 25.09 degrees, h is more than or equal to-7 degrees and less than or equal to 6, k is more than or equal to-15 degrees and less than or equal to 14, l is more than or equal to-23 degrees and less than or equal to 23 degrees, and an HMX single crystal structure is obtained;
step three, taking the obtained HMX single crystal structure as an input structure, building a unit cell model, optimizing under a COMPASS force field by using a Discover module of molecular dynamics software, minimizing energy, eliminating internal stress, and optimizing each structure at an NPT ensemble, a temperature of 298K and a pressure of 1 multiplied by 10-4Performing molecular dynamics simulation under GPa, controlling the temperature and the pressure by respectively adopting Anderson and Parrinello methods, respectively adopting atom-based and EWald addition methods for Van der Waals and electrostatic interaction, wherein the truncation radius is 0.95nm, the simulation total time is 2ns, and the step length is 1 fs;
and step four, analyzing the obtained cell balance configuration to obtain the crystal density rho and the mechanical property parameters.
The R factor of the HMX single crystal structure is 0.035.
The molecular dynamics software adopts Materials Studio software.
The invention also provides a preparation method of the HMX single crystal structure, which comprises the following steps:
step one, recrystallizing an HMX crystal by adopting a solvent volatilization method:
putting HMX into a 500mL beaker, measuring 200mL of acetone, putting into a 30 ℃ water bath, stirring the rods until the explosive is completely dissolved, filtering the explosive solution by using qualitative filter paper to remove solid impurities, sealing the explosive solution by using a plastic film, pricking 20 small holes on the plastic film by using needles, naturally volatilizing the solvent under the condition of 298K, and filtering and drying when explosive crystals appear in the solution to obtain white HMX crystals;
step two, selecting single crystals to perform an X-ray diffraction experiment:
scanning with Mo K α radiation (λ 0.071073nm), a graphite monochromator, at a temperature of 298K, in an ω -scan manner, over a scan range: theta is more than or equal to 1.89 degrees and less than or equal to 25.09 degrees, h is more than or equal to-7 degrees and less than or equal to 6, k is more than or equal to-15 degrees and less than or equal to 14, l is more than or equal to-23 degrees and less than or equal to 23 degrees, and the HMX single crystal structure is obtained.
The R factor of the HMX single crystal structure is 0.035.
Compared with the prior art, the invention has the following technical effects:
the method combines a solvent volatilization preparation method and a high-precision single crystal X-ray diffraction characterization means to obtain the HMX single crystal structure with the R factor lower than that of the existing report. Compared with the HMX single crystal structure obtained by Eiland characterization and the common OCHTETl2 single crystal structure, the calculation errors of the HMX crystal density calculated by taking the obtained HMX single crystal structure as an input file are respectively reduced from 3.8% and 2.27% to 1.16%, and the calculation accuracy is greatly improved.
The method of the invention utilizes a solvent volatilization method to prepare the HMX single crystal, combines a high-precision single crystal X-ray diffraction characterization means to obtain the HMX single crystal structure with a low R factor, uses the HMX single crystal structure as an input structure, establishes the HMX supercell and carries out molecular dynamics simulation on the HMX supercell, and the structural parameters and the density calculation precision of the obtained equilibrium configuration are greatly improved and have universality.
Drawings
Fig. 1 shows the structure of the HMX single crystal prepared and characterized.
Fig. 2 shows the model of HMX (4 × 2 × 4) super cell established in example 1.
Fig. 3 shows the model of HMX (4 × 4 × 4) super cell established in example 2.
The details of the present invention will be described in further detail below with reference to the accompanying drawings and examples.
Detailed Description
At present, the simulation precision of the HMX-based explosive is low, and one of the main reasons is as follows: the applied HMX single crystal structure is long in age and limited in the current characterization means, the obtained crystal structure R factor is large, and errors are introduced to the molecular dynamics simulation of the HMX-based explosive from a design source. Therefore, it is necessary to form a method for improving the simulation precision of the molecular dynamics of the HMX crystal from the viewpoint of reducing the R factor of the crystal structure.
It should be noted that the molecular dynamics software in the present invention is the Materials Studio software developed by Accelrys corporation. The Discover module, COMPASS force field, NPT ensemble, pressure 1Anderson and parallello methods, atom-based and Ewald summation methods in the software are all known techniques in the software.
The following embodiments of the present invention are provided, and it should be noted that the present invention is not limited to the following embodiments, and all equivalent changes based on the technical solutions of the present invention are within the protection scope of the present invention.
Example 1:
the embodiment provides a method for improving the molecular dynamics simulation precision of an HMX crystal, which specifically comprises the following steps:
step one, recrystallizing an HMX crystal by adopting a solvent volatilization method:
putting 0.2g of HMX into a 500mL beaker, measuring 200mL of acetone, putting the beaker into a water bath kettle at 30 ℃, stirring the rod until the explosive is completely dissolved, filtering the explosive solution by using qualitative filter paper, removing solid impurities, sealing the opening of the beaker by using a plastic film, pricking 20 small holes on the plastic film by using needles, naturally volatilizing the solvent under the condition of 298K, and filtering and drying the beaker when explosive crystals appear in the solution to obtain white HMX crystals;
step two, selecting single crystals to perform an X-ray diffraction experiment:
selecting a monocrystal with the size of 0.36 multiplied by 0.29 multiplied by 0.16mm to carry out an X-ray diffraction experiment; scanning with Mo K α radiation (λ 0.071073nm), a graphite monochromator, at a temperature of 298K, in an ω -scan manner, over a scan range: theta is more than or equal to 1.89 degrees and less than or equal to 25.09 degrees, h is more than or equal to-7 degrees and less than or equal to 6, k is more than or equal to-15 degrees and less than or equal to 14, l is more than or equal to-23 degrees and less than or equal to 23, and an HMX single crystal structure is obtained, as shown in figure 1.
Step three, taking the obtained HMX single crystal structure as an input structure, building a unit cell model, and optimizing under a COMPASS force field by using a Discover module of molecular dynamics software as shown in figure 2, so that the energy is minimized, the internal stress is eliminated, and each optimized structure is subjected to NPT ensemble, the temperature is 298K, and the pressure is 1 multiplied by 10-4Performing molecular dynamics simulation under GPa, controlling temperature and pressure by Anderson and Parrinello methods, respectively, performing van der Waals (vdW) and electrostatic interaction (Coulomb) by atom-based and EWald addition methods, respectively, with a truncation radius of 0.95nm and a simulation total time of 2nsStep length is 1 fs;
and step four, analyzing the obtained cell balance configuration to obtain the crystal density rho and the mechanical property parameters.
Calculating data display: compared with the HMX single crystal structure obtained by Eiland characterization and the common OCHTETl2 single crystal structure, the HMX single crystal structure of the embodiment is used as an input file, the calculation errors of the HMX crystal density are respectively reduced to 1.16% from 3.8% and 2.27%, and meanwhile, the calculation accuracy of mechanical property parameters such as volume modulus (K), shear modulus (G), Cauchy pressure and K/G value is also obviously improved.
TABLE 1 comparison of HMX (4X 2X 4) super cell model calculation results with the existing level and measured values
Figure BDA0002869307870000061
Figure BDA0002869307870000071
Example 2:
the embodiment provides a method for improving the molecular dynamics simulation precision of an HMX crystal, which specifically comprises the following steps:
step one, recrystallizing an HMX crystal by adopting a solvent volatilization method:
putting 0.2g of HMX into a 500mL beaker, measuring 200mL of acetone, putting the beaker into a water bath kettle at 30 ℃, stirring the rod until the explosive is completely dissolved, filtering the explosive solution by using qualitative filter paper, removing solid impurities, sealing the opening of the beaker by using a plastic film, pricking 20 small holes on the plastic film by using needles, naturally volatilizing the solvent under the condition of 298K, and filtering and drying the beaker when explosive crystals appear in the solution to obtain white HMX crystals;
step two, selecting single crystals to perform an X-ray diffraction experiment:
selecting a monocrystal with the size of 0.36 multiplied by 0.29 multiplied by 0.16mm to carry out an X-ray diffraction experiment; scanning with Mo K α radiation (λ 0.071073nm), a graphite monochromator, at a temperature of 298K, in an ω -scan manner, over a scan range: theta is more than or equal to 1.89 degrees and less than or equal to 25.09 degrees, h is more than or equal to-7 and less than or equal to 6, k is more than or equal to 15 and less than or equal to 14, l is more than or equal to 23 and less than or equal to 23, 7835 diffraction points are collected together, 2851 independent diffraction points are selected, and 2451 points with the I more than 2 sigma (I) are selected for measuring and correcting the structure to obtain the HMX single crystal structure, as shown in figure 1.
Step three, taking the obtained HMX single crystal structure as an input structure, building a unit cell model, and optimizing under a COMPASS force field by using a Discover module of molecular dynamics software as shown in figure 3, so that the energy is minimized, the internal stress is eliminated, and each optimized structure is subjected to NPT ensemble, the temperature is 298K, and the pressure is 1 multiplied by 10-4Performing molecular dynamics simulation under GPa, controlling the temperature and the pressure by respectively adopting Anderson and Parrinello methods, respectively adopting atom-based and EWald addition methods for van der Waals (vdW) and electrostatic interaction (Coulomb), wherein the truncation radius is 0.95nm, the simulation total time is 2ns, and the step length is 1 fs;
and step four, analyzing the obtained cell balance configuration to obtain the crystal density rho and the mechanical property parameters.
Calculating data display: compared with the HMX single crystal structure obtained by Eiland characterization and the common OCHTETl2 single crystal structure, the HMX single crystal structure of the embodiment is used as an input file, the calculation errors of the HMX crystal density are respectively reduced to 1.16% from 2.43% and 2.27%, and meanwhile, the calculation accuracy of mechanical property parameters such as volume modulus (K), shear modulus (G), Cauchy pressure and K/G value is also obviously improved.
TABLE 2 comparison of HMX (4X 4) super cell model calculation results with the existing level and measured values
Figure BDA0002869307870000081
Example 3:
this example provides a method for preparing an HMX single crystal structure, which includes the steps of:
step one, recrystallizing an HMX crystal by adopting a solvent volatilization method:
putting 0.2g of HMX into a 500mL beaker, measuring 200mL of acetone, putting the beaker into a water bath kettle at 30 ℃, stirring the rod until the explosive is completely dissolved, filtering the explosive solution by using qualitative filter paper, removing solid impurities, sealing the opening of the beaker by using a plastic film, pricking 20 small holes on the plastic film by using needles, naturally volatilizing the solvent under the condition of 298K, and filtering and drying the beaker when explosive crystals appear in the solution to obtain white HMX crystals;
step two, selecting single crystals to perform an X-ray diffraction experiment:
selecting a monocrystal with the size of 0.36 multiplied by 0.29 multiplied by 0.16mm to carry out an X-ray diffraction experiment; scanning with Mo K α radiation (λ 0.071073nm), a graphite monochromator, at a temperature of 298K, in an ω -scan manner, over a scan range: theta is more than or equal to 1.89 degrees and less than or equal to 25.09 degrees, h is more than or equal to-7 degrees and less than or equal to 6, k is more than or equal to-15 degrees and less than or equal to 14, l is more than or equal to-23 degrees and less than or equal to 23, and an HMX single crystal structure is obtained, as shown in figure 1.

Claims (9)

1.一种HMX晶体分子动力学仿真精度提升方法，其特征在于，该方法采用R因子为0.035的HMX单晶结构作为输入结构，对HMX晶体进行分子动力学仿真。1. A method for improving the accuracy of HMX crystal molecular dynamics simulation, wherein the method adopts an HMX single crystal structure with an R factor of 0.035 as an input structure to carry out molecular dynamics simulation to the HMX crystal. 2.如权利要求1所述的HMX晶体分子动力学仿真精度提升方法，其特征在于，所述的HMX单晶结构的获取过程包括：首先，采用溶剂挥发法对HMX晶体进行重结晶制备，得到白色HMX晶体；然后，选取单晶进行X射线衍射实验，得到HMX单晶结构。2. The method for improving the accuracy of HMX crystal molecular dynamics simulation as claimed in claim 1, wherein the acquisition process of the described HMX single crystal structure comprises: first, adopting a solvent volatilization method to recrystallize the HMX crystal to prepare, to obtain White HMX crystals; then, single crystals were selected for X-ray diffraction experiments to obtain the HMX single crystal structure. 3.如权利要求2所述的HMX晶体分子动力学仿真精度提升方法，其特征在于，所述的采用溶剂挥发法对HMX晶体进行重结晶制备的具体过程为：取HMX置于500mL烧杯中，量取200mL丙酮，置于30℃的水浴锅内，拌棒至炸药全部溶解，将炸药溶液用定性滤纸过滤，去除固体杂质，用塑料膜封口并在塑料膜上用针扎20个小孔，298K条件下自然挥发溶剂，待溶液中出现炸药晶体时，过滤，干燥，得到白色HMX晶体。3. HMX crystal molecular dynamics simulation accuracy improvement method as claimed in claim 2, is characterized in that, the described concrete process that adopts solvent volatilization method to carry out recrystallization preparation to HMX crystal is: get HMX and place in 500mL beaker, Measure 200 mL of acetone, put it in a water bath at 30°C, stir until the explosive is completely dissolved, filter the explosive solution with qualitative filter paper to remove solid impurities, seal it with plastic film, and puncture 20 small holes on the plastic film with a needle. Under the condition of 298K, the solvent is naturally volatilized. When the explosive crystals appear in the solution, filter and dry to obtain white HMX crystals. 4.如权利要求2所述的HMX晶体分子动力学仿真精度提升方法，其特征在于，所述的选取单晶进行X射线衍射实验的具体过程为：用Mo Kα射线(λ＝0.071073nm)，石墨单色器，在298K温度下，以ω扫描方式扫描，扫描范围：1.89°≤θ≤25.09°，-7≤h≤6，-15≤k≤14，-23≤l≤23，得到HMX单晶结构。4. the HMX crystal molecular dynamics simulation accuracy improvement method as claimed in claim 2, is characterized in that, the described concrete process of selecting single crystal to carry out X-ray diffraction experiment is: use Mo Kα ray (λ=0.071073nm), Graphite monochromator, at 298K, scan with ω scanning mode, scanning range: 1.89°≤θ≤25.09°, -7≤h≤6, -15≤k≤14, -23≤l≤23, get HMX single crystal structure. 5.一种HMX晶体分子动力学仿真精度提升方法，其特征在于，该方法具体包括以下步骤：5. A method for improving the accuracy of HMX crystal molecular dynamics simulation, characterized in that the method specifically comprises the following steps: 步骤一，采用溶剂挥发法对HMX晶体进行重结晶制备：Step 1, adopt solvent evaporation method to carry out recrystallization to prepare HMX crystal: 取HMX置于500mL烧杯中，量取200mL丙酮，置于30℃的水浴锅内，拌棒至炸药全部溶解，将炸药溶液用定性滤纸过滤，去除固体杂质，用塑料膜封口并在塑料膜上用针扎20个小孔，298K条件下自然挥发溶剂，待溶液中出现炸药晶体时，过滤，干燥，得到白色HMX晶体；Take HMX and put it in a 500mL beaker, measure 200mL of acetone, put it in a water bath at 30°C, stir until the explosive is completely dissolved, filter the explosive solution with qualitative filter paper, remove solid impurities, seal it with plastic film and place it on the plastic film Prick 20 small holes with a needle, and naturally volatilize the solvent under the condition of 298K. When the explosive crystals appear in the solution, filter and dry to obtain white HMX crystals; 步骤二、选取单晶进行X射线衍射实验：Step 2. Select a single crystal for X-ray diffraction experiment: 用Mo Kα射线(λ＝0.071073nm)，石墨单色器，在298K温度下，以ω扫描方式扫描，扫描范围：1.89°≤θ≤25.09°，-7≤h≤6，-15≤k≤14，-23≤l≤23，得到HMX单晶结构；Using Mo Kα ray (λ=0.071073nm), graphite monochromator, at 298K temperature, scan in ω scanning mode, scanning range: 1.89°≤θ≤25.09°, -7≤h≤6, -15≤k≤ 14, -23≤l≤23, obtain HMX single crystal structure; 步骤三、以获得的HMX单晶结构作为输入结构，搭建晶胞模型，利用分子动力学软件的Discover模块，在COMPASS力场下进行优化，使能量极小化，消除内应力，优化后各结构在NPT系综和温度298K、压力1×10-4GPa下进行分子动力学模拟，温度和压力的控制分别采用Anderson和Parrinello方法，范德华和静电作用分别用atom-based和Ewald加和方法，截断半径取0.95nm，模拟总时间为2ns，步长为1fs；Step 3: Use the obtained HMX single crystal structure as the input structure, build a unit cell model, and use the Discover module of the molecular dynamics software to optimize under the COMPASS force field to minimize the energy, eliminate internal stress, and optimize each structure. Molecular dynamics simulations were carried out in the NPT ensemble and at a temperature of 298K and a pressure of 1×10 -4 GPa. The temperature and pressure were controlled by Anderson and Parrinello methods, respectively, and the van der Waals and electrostatic interactions were controlled by atom-based and Ewald summation methods, respectively. The radius is 0.95nm, the total simulation time is 2ns, and the step size is 1fs; 步骤四、对获取的晶胞平衡构型进行分析，获得晶体密度ρ和力学性能参数。Step 4: Analyze the obtained unit cell equilibrium configuration to obtain crystal density ρ and mechanical property parameters. 6.如权利要求5所述的HMX晶体分子动力学仿真精度提升方法，其特征在于，所述的HMX单晶结构的R因子为0.035。6 . The method for improving the accuracy of HMX crystal molecular dynamics simulation according to claim 5 , wherein the R factor of the HMX single crystal structure is 0.035. 7 . 7.如权利要求5所述的HMX晶体分子动力学仿真精度提升方法，其特征在于，所述的分子动力学软件采用Materials Studio软件。7. The method for improving the accuracy of HMX crystal molecular dynamics simulation as claimed in claim 5, wherein the molecular dynamics software adopts Materials Studio software. 8.一种HMX单晶结构制备方法，其特征在于，该方法包括以下步骤：8. A method for preparing an HMX single crystal structure, characterized in that the method comprises the following steps: 步骤一，采用溶剂挥发法对HMX晶体进行重结晶制备：Step 1, adopt solvent evaporation method to carry out recrystallization to prepare HMX crystal: 取HMX置于500mL烧杯中，量取200mL丙酮，置于30℃的水浴锅内，拌棒至炸药全部溶解，将炸药溶液用定性滤纸过滤，去除固体杂质，用塑料膜封口并在塑料膜上用针扎20个小孔，298K条件下自然挥发溶剂，待溶液中出现炸药晶体时，过滤，干燥，得到白色HMX晶体；Take HMX and put it in a 500mL beaker, measure 200mL of acetone, put it in a water bath at 30°C, stir until the explosive is completely dissolved, filter the explosive solution with qualitative filter paper, remove solid impurities, seal it with plastic film and place it on the plastic film Prick 20 small holes with a needle, and naturally volatilize the solvent under the condition of 298K. When the explosive crystals appear in the solution, filter and dry to obtain white HMX crystals; 步骤二、选取单晶进行X射线衍射实验：Step 2. Select a single crystal for X-ray diffraction experiment: 用Mo Kα射线(λ＝0.071073nm)，石墨单色器，在298K温度下，以ω扫描方式扫描，扫描范围：1.89°≤θ≤25.09°，-7≤h≤6，-15≤k≤14，-23≤l≤23，得到HMX单晶结构。Using Mo Kα ray (λ=0.071073nm), graphite monochromator, at 298K temperature, scan in ω scanning mode, scanning range: 1.89°≤θ≤25.09°, -7≤h≤6, -15≤k≤ 14, -23≤l≤23, the HMX single crystal structure is obtained. 9.如权利要求8所述的HMX单晶结构制备方法，其特征在于，所述的HMX单晶结构的R因子为0.035。9 . The method for preparing an HMX single crystal structure according to claim 8 , wherein the R factor of the HMX single crystal structure is 0.035. 10 .
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