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 PDFInfo
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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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- 239000013078 crystal Substances 0.000 title claims abstract description 142
- 238000000034 method Methods 0.000 title claims abstract description 55
- 238000000329 molecular dynamics simulation Methods 0.000 title claims abstract description 30
- 238000002360 preparation method Methods 0.000 title abstract description 6
- 239000002904 solvent Substances 0.000 claims abstract description 23
- 238000002441 X-ray diffraction Methods 0.000 claims abstract description 15
- 238000002474 experimental method Methods 0.000 claims abstract description 15
- 239000002360 explosive Substances 0.000 claims description 34
- CSCPPACGZOOCGX-UHFFFAOYSA-N Acetone Chemical compound CC(C)=O CSCPPACGZOOCGX-UHFFFAOYSA-N 0.000 claims description 18
- 238000001914 filtration Methods 0.000 claims description 18
- 239000002985 plastic film Substances 0.000 claims description 18
- 229920006255 plastic film Polymers 0.000 claims description 18
- 238000004088 simulation Methods 0.000 claims description 10
- OKTJSMMVPCPJKN-UHFFFAOYSA-N Carbon Chemical compound [C] OKTJSMMVPCPJKN-UHFFFAOYSA-N 0.000 claims description 9
- 238000001035 drying Methods 0.000 claims description 9
- 229910002804 graphite Inorganic materials 0.000 claims description 9
- 239000010439 graphite Substances 0.000 claims description 9
- 239000012535 impurity Substances 0.000 claims description 9
- 230000005855 radiation Effects 0.000 claims description 9
- 238000007789 sealing Methods 0.000 claims description 9
- 239000007787 solid Substances 0.000 claims description 9
- 238000003756 stirring Methods 0.000 claims description 9
- XLYOFNOQVPJJNP-UHFFFAOYSA-N water Substances O XLYOFNOQVPJJNP-UHFFFAOYSA-N 0.000 claims description 9
- 239000000463 material Substances 0.000 claims description 5
- 230000009881 electrostatic interaction Effects 0.000 claims description 4
- 238000000935 solvent evaporation Methods 0.000 claims 1
- 238000004364 calculation method Methods 0.000 abstract description 9
- 238000012512 characterization method Methods 0.000 abstract description 8
- 238000004467 single crystal X-ray diffraction Methods 0.000 abstract description 3
- 238000013461 design Methods 0.000 description 5
- 238000005474 detonation Methods 0.000 description 2
- 230000000694 effects Effects 0.000 description 2
- 238000012821 model calculation Methods 0.000 description 2
- 238000011160 research Methods 0.000 description 2
- 239000000126 substance Substances 0.000 description 2
- IGRCWJPBLWGNPX-UHFFFAOYSA-N 3-(2-chlorophenyl)-n-(4-chlorophenyl)-n,5-dimethyl-1,2-oxazole-4-carboxamide Chemical compound C=1C=C(Cl)C=CC=1N(C)C(=O)C1=C(C)ON=C1C1=CC=CC=C1Cl IGRCWJPBLWGNPX-UHFFFAOYSA-N 0.000 description 1
- 238000013459 approach Methods 0.000 description 1
- 230000007547 defect Effects 0.000 description 1
- 238000011161 development Methods 0.000 description 1
- 238000005516 engineering process Methods 0.000 description 1
- 238000004519 manufacturing process Methods 0.000 description 1
- 238000012545 processing Methods 0.000 description 1
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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
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
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
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. A method for improving the molecular dynamics simulation precision of an HMX crystal is characterized in that the HMX crystal is subjected to molecular dynamics simulation by taking an HMX single crystal structure with an R factor of 0.035 as an input structure.
2. The method for improving the simulation precision of the molecular dynamics of the HMX crystal according to claim 1, wherein the process for obtaining the HMX single crystal structure comprises: 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.
3. The method for improving the molecular dynamics simulation precision of the HMX crystal according to claim 2, wherein the specific process of preparing the HMX crystal by recrystallizing the HMX crystal by using a solvent evaporation 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.
4. The method for improving the molecular dynamics simulation precision of the HMX crystal according to claim 2, wherein the specific process of selecting the single crystal for the X-ray diffraction experiment comprises the following steps: 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.
5. A method for improving the molecular dynamics simulation precision of an HMX crystal is characterized by comprising 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.
6. The method for improving the simulation accuracy of the molecular dynamics of the HMX crystal according to claim 5, wherein the R factor of the HMX single crystal structure is 0.035.
7. The method for improving the simulation accuracy of the molecular dynamics of the HMX crystal according to claim 5, wherein the molecular dynamics software is Materials Studio software.
8. A method for preparing an HMX single crystal structure is characterized by comprising 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.
9. The method for preparing an HMX single crystal structure according to claim 8, wherein the HMX single crystal structure has an R-factor of 0.035.
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