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Method for simulating RDX and paraffin defect crystal compound system

An analog method and crystal technology, applied in the fields of instrumentation, computing, electrical digital data processing, etc., can solve the problem of energy angle reflecting defect crystal sensitivity, etc., and achieve the effect of clear and intuitive model, detailed interface performance, and detailed understanding

Inactive Publication Date: 2018-01-09
NANJING UNIV OF SCI & TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, none of the above methods can reflect the defect crystal sensitivity from the energy point of view.

Method used

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  • Method for simulating RDX and paraffin defect crystal compound system
  • Method for simulating RDX and paraffin defect crystal compound system
  • Method for simulating RDX and paraffin defect crystal compound system

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0036] Establishment of cutting model and corresponding composite model

[0037] Step 1: Open the RDX crystal information file with the material workstation, and change all N-O single bonds in the file to virtual double bonds;

[0038] Step 2: To build a (2×2×3) RDX supercell model, first click Build in the MS task bar, select Surfaces, and then select Cleave Surface, fill in 100 for cleave plane, and click Cleave to build a cutting model; Add a certain thickness of RDX molecules along the direction of the c vector to obtain a periodic box containing 144 RDX molecules;

[0039] The third step: to establish the n-triakane molecular chain, put the constructed four n-triakane molecular chains into the periodic box to gradually compress and carry out the molecular dynamics simulation until the density of the n-triakane molecular chain reaches the theoretical value;

[0040] A suitable vacuum layer is set on the upper part of the cutting model, and the vacuum layer is filled with ...

Embodiment 2

[0052] Establishment of cutting model and corresponding composite model

[0053] Step 1: Open the RDX crystal information file with the material workstation, and change all N-O single bonds in the file to virtual double bonds;

[0054] Step 2: To build a (2×2×3) RDX supercell model, first click Build in the MS task bar, select Surfaces, and then select Cleave Surface, where cleave plane fills in 110, and click Cleave to build a cutting model; Add a certain thickness of RDX molecules along the direction of the c vector to obtain a periodic box containing 144 RDX molecules;

[0055] The third step: to establish the n-triakane molecular chain, put the constructed four n-triakane molecular chains into the periodic box to gradually compress and carry out the molecular dynamics simulation until the density of the n-triakane molecular chain reaches the theoretical value;

[0056] A suitable vacuum layer is set on the upper part of the cutting model, and the vacuum layer is filled wi...

Embodiment 3

[0061] Establishment of cutting model and corresponding composite model

[0062] Step 1: Open the RDX crystal information file with the material workstation, and change all N-O single bonds in the file to virtual double bonds;

[0063] Step 2: To build a (1×1×3) RDX supercell model, first click Build in the MS task bar, select Surfaces, and then select Cleave Surface, where the cleave plane fills in 120, and click Cleave to build a cutting model; Add a certain thickness of RDX molecules along the direction of the c vector to obtain a periodic box containing 144 RDX molecules;

[0064] The third step: to establish the n-triakane molecular chain, put the constructed four n-triakane molecular chains into the periodic box to gradually compress and carry out the molecular dynamics simulation until the density of the n-triakane molecular chain reaches the theoretical value;

[0065] A suitable vacuum layer is set on the upper part of the cutting model, and the vacuum layer is fille...

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Abstract

The invention discloses a method for simulating an RDX and paraffin defect crystal compound system. the method comprises the following steps of: opening an RDX crystal information file by using a material workstation, and changing all the N-O single bond in the file into virtual double bonds; establishing three supercell models and cutting each supercell model along different crystal surfaces so as to obtain a cut model; establishing an n-triacontane hydrocarbon molecular chain; compressing the established n-triacontane hydrocarbon molecular chain step by step and carrying out molecular dynamics simulation on the n-triacontane hydrocarbon molecular chain until the density of the n-triacontane hydrocarbon molecular chain achieves a theoretical value; setting a vacuum layer at the upper partof the obtained cut model, filling the vacuum layer by using the compressed n-triacontane hydrocarbon molecular chain, and establishing a compound system model corresponding to the cut model; removing 6 molecules at the center of each model to obtain a compound defect model which comprises RDX and paraffin with different apertures; annealing an RDX defect crystal and the compound system model thereof and analyzing collected tracks. The method is used for researching the interface performance of compound system models obtained on different crystal surfaces, and the method is simple, safe, goodin effect and low in cost.

Description

technical field [0001] The invention belongs to the field of molecular simulation calculation, in particular to a simulation method of RDX defect crystal and its composite system. Background technique [0002] RDX is a white powder crystal, which is widely used in military weapons and civilian blasting due to its advantages of high energy, high power, chemical stability and thermal safety. However, its high sensitivity limits its application. For decades, there have been many research reports on various properties of RDX, but most of the research subjects in these literatures are RDX perfect crystals, and the main content of the research focuses on the factors that affect the perfect RDX sensitivity and proposes methods to improve the sensitivity. However, in fact, because the crystal is disturbed by external factors during the growth process, the actual obtained crystal is defective, and the existence of these defects will increase the crystal energy and thus the sensitivit...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
Inventor 肖继军邹文秀
Owner NANJING UNIV OF SCI & TECH
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