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Method for calculating crystal morphology of energetic material in solution

A calculation method and morphology technology, applied in the field of crystal morphology calculation, can solve the problems such as the effect area and morphology difference that cannot reflect the strongest crystal growth inhibition, and achieve the effect of high calculation accuracy and accurate prediction results.

Active Publication Date: 2020-03-06
XIAN MODERN CHEM RES INST
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Problems solved by technology

However, in the adhesion energy model, the solvent-crystal plane interaction energy is used to describe the inhibitory effect of the solvent on crystal growth. The solvent-crystal plane interaction energy is an "averaged" energy effect, which does not reflect the The most effective area of ​​crystal growth inhibition, resulting in some differences between the prediction results of the adhesion energy model and the experimental crystal morphology

Method used

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  • Method for calculating crystal morphology of energetic material in solution
  • Method for calculating crystal morphology of energetic material in solution
  • Method for calculating crystal morphology of energetic material in solution

Examples

Experimental program
Comparison scheme
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Embodiment

[0020] Embodiment: the prediction of HMX crystal morphology in acetone solution, comprises the following steps:

[0021] 1) The HMX crystal structure was optimized using the COMPASS force field in the Materials Studio software, and the adhesion energy of each crystal plane in vacuum was calculated, and (011), (110), (020), (101), and (10 -1) There are a total of 5 stable growth crystal planes, and a model structure of stable growth crystal planes is built;

[0022] 2) A simulation box containing 1000 acetone solvent molecules was constructed by stacking and filling, which was placed above the growth crystal plane to form a solvent-crystal plane model structure, and a length of The vacuum layer, the interface model structure building process is as follows figure 1 shown;

[0023] 3) Using the Forcite module in the Materials Studio software to carry out molecular dynamics simulation in the NVT ensemble, the temperature is set to 300K, the time step is set to 1fs, and the simu...

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Abstract

The invention discloses a method for calculating the crystal morphology of an energetic material in a solution. According to the method, an adsorption site of a solvent on a growth crystal face is found through molecular dynamics simulation, binding energy at the adsorption site is calculated through adoption of a quantum chemistry method, and the binding energy is used for replacing 'averaged' solvent-crystal face interaction energy in an adhesion energy model, so that the inhibition effect of the solvent on solute growth is described more reasonably. Compared with the prediction result of the original adhesion energy model, the crystal morphology predicted based on the method is greatly improved, and is well matched with experimental data. The method provides an early-stage theoretical prediction and scientific basis for crystallization morphology control of energetic materials.

Description

technical field [0001] The invention relates to a method for calculating crystal morphology, in particular to a method for calculating the crystal morphology of energetic materials in solution. Background technique [0002] Crystal morphology control is a research hotspot and difficulty in the field of energetic materials. Under the same particle size, spherical crystals generally have a higher packing density than needle-shaped crystals, so they can output higher energy. At the same time, the surface of the spherical crystal is relatively smooth, and it is not easy to form a detonation "hot spot", which makes it have lower mechanical and thermal sensitivity than the needle-shaped crystal. In view of the fact that most energetic materials will decompose in melt crystallization, solution crystallization has become a common method for preparing crystals of energetic materials. However, solution crystallization is greatly affected by the type of solvent, and generally differe...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00
CPCG16C10/00
Inventor 刘英哲刘宁来蔚鹏尉涛马义丁葛忠学
Owner XIAN MODERN CHEM RES INST
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