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Simulation method for CL-20/TNT (Hexanitrohexaazaisowurtzitane/Trinitrotoluene) eutectic crystal base compound

An analog method, the technology of CL-20, is applied in the direction of instrumentation, calculation, electrical digital data processing, etc., and can solve problems such as refractory degradation, and achieve good effect, low cost, and good visualization effect

Inactive Publication Date: 2018-03-13
NANJING UNIV OF SCI & TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, traditional binders are mainly derived from petrochemical products and will inevitably cause certain environmental pollution problems such as refractory degradation after being used and discarded. To meet the requirements of sustainable development and green economy, binders also need to be recycled, environmentally friendly, and green. sustainable development

Method used

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  • Simulation method for CL-20/TNT (Hexanitrohexaazaisowurtzitane/Trinitrotoluene) eutectic crystal base compound
  • Simulation method for CL-20/TNT (Hexanitrohexaazaisowurtzitane/Trinitrotoluene) eutectic crystal base compound
  • Simulation method for CL-20/TNT (Hexanitrohexaazaisowurtzitane/Trinitrotoluene) eutectic crystal base compound

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0031] Establishment of cutting model and corresponding PBXs model

[0032] Step 1: Open the cif file of CL-20 / TNT eutectic with Materials Studio, change all the N-O single bonds in the file to virtual double bonds, and change the benzene ring to a resonant virtual double bond benzene ring;

[0033] Step 2: Build a 3a×2b×1c supercell model, then click Build in the MS taskbar, select Surfaces, and then select Cleave Surface, then enter 0 0 1 in cleave plane, and click Cleave to build a cutting model;

[0034] Step 3: Establish the PLA molecular chain, select 100 chain links, place the constructed PLA molecular chain in a periodic box, gradually compress and perform molecular dynamics simulation until the density of the PLA molecular chain reaches the theoretical value;

[0035] The fourth step: set a vacuum layer on the upper part of the cut model obtained in the second step, so that the size of the bonded model in the Z direction conforms to: Ztotal≈2×(Zcocrystal+Zpolymer). Z...

Embodiment 2

[0046] Establishment of cutting model and corresponding PBXs model

[0047] Step 1: Open the cif file of CL-20 / TNT eutectic with Materials Studio, change all the N-O single bonds in the file to virtual double bonds, and change the benzene ring to a resonant virtual double bond benzene ring;

[0048] Step 2: Build a 3a×2b×1c supercell model, then click Build in the MS task bar, select Surfaces, and then select Cleave Surface, then enter 0 1 0 in cleave plane, and set top in the Position section Angstrom value is Click Cleave to create a cutting model;

[0049] Step 3: Establish the PLA molecular chain, select 100 chain links, place the constructed PLA molecular chain in a periodic box, gradually compress and perform molecular dynamics simulation until the density of the PLA molecular chain reaches the theoretical value;

[0050] The fourth step: set a vacuum layer on the upper part of the cut model obtained in the second step, so that the size of the bonded model in the Z di...

Embodiment 3

[0054] Establishment of cutting model and corresponding PBXs model

[0055] Step 1: Open the cif file of CL-20 / TNT eutectic with Materials Studio, change all the N-O single bonds in the file to virtual double bonds, and change the benzene ring to a resonant virtual double bond benzene ring;

[0056] Step 2: Build a 3a×2b×1c supercell model, then click Build in the MS task bar, select Surfaces, and then select Cleave Surface, then enter 0 1 0 in cleave plane, and set top in the Position section Angstrom value is Click Cleave to create a cutting model;

[0057] Step 3: Establish the PLA molecular chain, select 100 chain links, place the constructed PLA molecular chain in a periodic box, gradually compress and perform molecular dynamics simulation until the density of the PLA molecular chain reaches the theoretical value;

[0058] The fourth step: set a vacuum layer on the upper part of the cut model obtained in the second step, so that the size of the bonded model in the Z di...

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Abstract

The invention discloses a simulation method for CL-20 / TNT (Hexanitrohexaazaisowurtzitane / Trinitrotoluene) eutectic crystal base compound. The method comprises the following steps that: opening the crystal information file of CL-20 / TNT eutectic crystal by a material workstation, changing all N-O single bonds in the file into virtual double bonds, and changing a benzene ring into a resonant mode virtual double-bond benzene ring; establishing an ultra-coating model, and cutting the ultra-coating model along (001) and (010) crystal surfaces to obtain three groups of cut models; establishing a PLA(Polylactic Acid) molecular chain, compressing a constructed PEG (Polyethylene Glycol) modular chain step by step, and carrying out molecular dynamics simulation until the density of the PEG modular chain achieves a theoretical value; independently arranging a vacuum layer on the upper parts of the obtained three groups of cut models, filling the vacuum layer with the compressed PEG modular chain,and establishing a high polymer bonding compound model corresponding to the cutting model; and carrying out the molecular dynamics simulation on the high polymer bonding compound model. By use of themethod, the interface bonding performance of different crystal surface models can be researched. The method has the advantages of being simple and safe, good in effects and low in cost.

Description

technical field [0001] The invention belongs to the field of molecular dynamics simulation calculation, in particular to a simulation method of CL-20 / TNT eutectic matrix compound. Background technique [0002] In the field of energetic materials, explosives with high energy and low sensitivity have always been the pursuit of researchers, and an important solution is to use energetic materials with high energy shock. However, there are prominent contradictions in the energy and safety aspects of existing single-substance energetic materials, which seriously restrict their development and application. Therefore, researchers have tried many ways to modify the existing simple energetic materials, and now common methods include recrystallization, polymer coating and compounding, and eutectic modification. [0003] In recent years, the use of eutectic technology can realize the modification of energetic materials at the molecular level, so as to achieve the goal of high energy an...

Claims

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Application Information

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IPC IPC(8): G06F19/00
CPCG16C20/20G16C10/00
Inventor 肖继军刘蓓
Owner NANJING UNIV OF SCI & TECH
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