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Method for determining compression potential energy of layered stacked energetic compound molecular crystals

A technology of molecular crystals and compounds, applied in the field of computational chemistry of energetic materials, can solve the problems of testing the mechanical sensitivity of molecular crystals, and unable to qualitatively judge pre-synthesized compounds.

Pending Publication Date: 2022-04-26
XIAN MODERN CHEM RES INST
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Problems solved by technology

[0005] In view of the deficiencies in the prior art, the purpose of the present invention is to provide a method for determining the compression potential energy of molecular crystals of layered energetic compounds, so as to solve the problem of the inability to test the mechanical sensitivity of molecular crystals through experiments and the inability to make qualitative judgments during the molecular design stage. The technical problem of the danger of pre-synthesized compounds reduces the blindness of molecular design, reduces the risk of material handling during the synthesis process, and improves the safety during the experiment

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  • Method for determining compression potential energy of layered stacked energetic compound molecular crystals
  • Method for determining compression potential energy of layered stacked energetic compound molecular crystals
  • Method for determining compression potential energy of layered stacked energetic compound molecular crystals

Examples

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Embodiment 1

[0050] The layered stacking energetic compound in this example is a high-energy insensitive "wood" explosive, that is, 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). In the design of the energetic compound , the crystallization process of planar molecules with both electron-donating groups and electron-withdrawing groups will tend to form planar stacking due to the traction of hydrogen bonds, and the parent structure of the polycyclic ring is easy to form a strong interlayer π-π interaction. The structural characteristics of TATB It is an important basis for the structure design of high-energy insensitive energetic compounds. There are two planar TATB molecules in the unit cell of the compound, and the TATB molecules have a planar layered stacking structure.

[0051] In this embodiment, the key parameters of the first-principles calculation are first tested, including that the plane wave cut-off energy calculated by TATB is 600eV, the van der Waals weak interaction correction me...

Embodiment 2

[0063] This embodiment selects typical high-energy insensitive explosive 1,1-diamino-2,2-dinitroethylene (FOX-7), and contains 4 planar FOX-7 molecules in the unit cell, and the FOX-7 molecule is a wave layered accumulation.

[0064] In the FOX-7 molecular crystal, the stacking direction of the molecular layer is the direction of the B axis of the unit cell, and the compression direction is the positive direction of the B axis of the unit cell. Therefore, the initial fractional coordinates of the moved atoms in the FOX-7 molecular layer in the positive direction of the unit cell plus 2 %, the fractional coordinates in other directions remain unchanged, and the new fractional coordinates of the moved atoms are obtained; the optimized fractional coordinates of the moved atoms are replaced with the new fractional coordinates of the moved atoms, and the molecular crystal structure data after each step of compression are obtained, and finally The compression potential of the molecu...

Embodiment 3

[0067] The present embodiment selects the novel safety priming agent 1,5-diaminotetrazolium nitric acid cuprous ([Cu(DAT) 3 ]NO 3 , CDN), the unit cell contains two planar CDN molecules, and the CDN molecules are stacked in planar layers.

[0068] In the CDN molecular crystal, the stacking direction of the molecular layer is the C-axis direction of the unit cell, and the compression direction is the positive direction of the C-axis of the unit cell. The initial fractional coordinates of the atoms in the moved CDN molecular layer in the positive direction of the unit cell are added by 2%, and the fractions in other directions The coordinates are unchanged, and the new fractional coordinates of the atoms being moved are obtained; then, the compression potential energy of the molecular crystal structure is plotted as a function of the compression percentage.

[0069] Depend on Figure 4 It can be seen that when the CDN unit cell is compressed by 20% of the unit cell length, the...

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Abstract

The invention provides a method for determining the compression potential energy of a molecular crystal of a layered stacked energetic compound. The method comprises the following steps: step 1, acquiring molecular crystal structure data of the layered stacked energetic compound; 2, calculating and optimizing the molecular crystal structure data obtained in the step 1 by adopting a first principle according to predefined parameters to obtain optimized molecular crystal structure data; 3, setting a compression step number and a compression percentage of a molecular layer in the molecular crystal, and determining a compression step length according to the set compression step number and the compression percentage to obtain molecular crystal structure data after each step of compression; and finally determining the compression potential energy of the molecular crystal structure after each step of compression by adopting a first principle calculation method according to the obtained data of the molecular crystal structure after each step of compression and predefined parameters. According to the method, the compression potential energy of the molecular crystal structure after each step of compression is obtained, and the compression potential energy variable quantity of the molecular crystal structure capable of representing the difficulty degree of molecular deformation is determined.

Description

technical field [0001] The invention belongs to the research field of computational chemistry of energetic materials, and relates to molecular crystal deformation simulation of energetic compounds, in particular to a method for determining the compression potential energy of molecular crystals of layered stacked energetic compounds. Background technique [0002] In recent years, the development of energetic materials has attracted extensive attention from the international academic community. The types of energetic compounds are rich and diverse, and their energetic properties vary widely. With the rapid development of quantum chemistry theory and computer science, it has become a major trend in the research of energetic compounds to use computational chemistry methods to explore the structure-activity relationship between molecular structure and energetic properties. [0003] The impact sensitivity and friction sensitivity of energetic compounds, that is, mechanical sensit...

Claims

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Application Information

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IPC IPC(8): G01N33/22
CPCG01N33/227
Inventor 张纬经李彤金朋刚姜夕博任松涛张同来
Owner XIAN MODERN CHEM RES INST
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