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HMX , TATB -based PBX along the mechanical properties of different surfaces and theoretical study of the binding energy

Author: HuangYuCheng
Tutor: XiaoJiJun；XiaoHeMing
School: Nanjing University of Technology and Engineering
Course: Materials Physics and Chemistry
Keywords: Ring tetramethylene four Nitramine 1,3,5 - trinitro- 2, 4,6 - triaminobenzene Polymer bonded explosives Mechanical properties Binding energy Solid density functional theory Molecular mechanics Molecular Dynamics
CLC: TQ560.1
Type: Master's thesis
Year: 2005
Downloads: 174
Quote: 1
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Abstract


Molecular chemistry to materials chemistry development is the trend. The structure and properties of the study composite component has become much concern chemists and materials scientists in the field. HMX (ring the tetramethylene four Nitramine) and the TATB (all three amino trinitrobenzene) is to use a wide range, good overall performance of explosives. In this thesis, the use of contemporary quantum chemistry (QM), molecular mechanics (MM) and molecular dynamics (MD) theoretical method of temperature, pressure on HMX, TATB-based polymer bonded explosives (PBX) in different crystal surface mechanical properties and binding energy of a high-pressure crystal structure of HMX, in order to explore the relationship between structure and properties. 1, the MD method to simulate the temperature mechanical properties of a typical fluorine-containing explosives HMX and F 2311 and the binding energy of the impact, and found the same temperature F 2311 bonding HMX crystal surface on each face of the mechanical properties of difference; within a certain temperature range, as the temperature rises decline in beta-HMX crystal and its two-component PBX modulus, elastic-plastic enhancements: adding a small amount of fluorine containing polymers correct can effectively improve the mechanical properties of the PBX. 2, with the MD method to simulate the series fluoropolymer and TATB PBX mechanical properties and binding energy and compare the relative size of different crystal faces. It was found, along TATB three planes of Fluoropolymer bonding, to improve the mechanical properties of TATB effect (010) ≈ (100) GT; (001); four fluorine containing polymers (PVDF, PCTFE, F 2311 , F 2314 ) and TATB crystal with strong attraction, should be used as a binder; four fluorine containing polymers and the binding energy of the TATB crystal size Sort PVDF gt; F 2311 gt; F 2314 gt; PCTFE; each polymer in the the TATB crystal surface binding energy in descending order (001) gt; (010) gt ; (100); size of the binding energy of each PBX, primarily by the strength of the hydrogen bond contribution; series high polymer improvement effect on the mechanical properties of TATB and its binding with TATB the tapered parallel relationship does not exist, the actual preferred binder must be integrated into the binding energy and mechanical properties of two aspects. 3 HMX crystal, for example, from the solid density functional theory combined with the plane wave pseudopotential method to investigate the effect of pressure on the crystal structure, and found that, when the pressure is less than 10GPa pressure changes have little effect on the the HMX crystal unit cell parameters; pressure greater than 10GPa, changes in these parameters larger and b-axis is particularly evident, indicating that the compressibility is anisotropic, a and c direction rigidity, can not easily be compressed; the calculated 0.0001,0.1,10,100 and 1000GPa the gap about 3.253,3.249,2.850,1.925 and 1.083eV, and pressure the energy gap and the previously EH-CO calculation results are consistent: pressure less than 10GPa near the Fermi level density of states by the nitro O atoms and the N atom of the benzene ring contribution when the pressure is great, all the p orbitals of the atoms on the density of states have significant contribution.

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