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The Study of Heterocyclic Series of Energetic Materials Structure and Properties

Author: ZhangBaoRong
Tutor: ZuoXinMin
School: Wuhan University of Technology
Course: Inorganic Chemistry
Keywords: Density functional theory Molecular Structure Molecular energy Insensitive performance Energetic Materials
CLC: TB34
Type: Master's thesis
Year: 2010
Downloads: 82
Quote: 0
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Abstract


In today's world, the main purpose of the new energetic materials research is to find those with a higher explosive performance, better low sensitivity or better chemical and thermal stability of the compounds. View of the consideration of military needs, the major powers of the new high-energy explosives synthesis research work has been stopped. Aza ring series containing compounds, a class of molecules containing oxidizing Energetic Materials Group, the many advantages because of its wide range of sources of raw materials, high energy, good overall performance, mature manufacturing processes. Energetic Materials Research and Application will be more than GM material constraints, such as energy, sensitivity, stability, cost, compatibility, and environmental protection, so it needs more effort people to study in order to better to meet the needs of national defense and industrial. By theoretical simulation on Energetic Materials molecules can be obtained by the internal information such as the structural parameters of the molecule, the net charge, total energy and the energy gap of other molecular, which is not only calculated in advance of the basic parameters of the data come to be synthesized molecules can experiments provide theoretical reference, from microscopic to explain the relationship between the total energy of the structural parameters of the molecule, the net charge and molecular and insensitive degrees, so without any experimental conditions, it saves a lot of manpower and material resources and there is no danger of explosion problem fundamentally, we can greatly reduce the synthesis experiments blindness and workload, so the theoretical calculations on the Energetic Materials class high-risk materials research and development has great significance. The research using the density functional method (DFT) using Gaussian03 software, combined Gaussview, Chem3D software under DFT-B3LYP/6-31 G basis set TETROGEN (C2H4N4O4), CPX (C3H6N4O4), DNDC (C4H8N4O4,) The HOMO (C4H8N6O6) and HMX (C4H8N8O8) molecule crystal structure computing research. Intramolecular bond lengths, bond angles, according to these data, a deeper analysis of the relationship between the structure and properties of molecules from electron microscopic level. According to the study, we can get with the molecular ring increases symmetry enhanced molecular energy increments insensitive performance is also enhanced. HMX molecules contained in the total energy of the highest, the insensitive best performance, the seven-membered ring HOMO molecules contained energy, insensitive degrees less in the HMX, but similar, still the ideal Energetic Materials. While TETROGEM, CPX and DNDC molecules, in terms of the Insensitive performance both from the molecular energy or molecular reaction contained less favorable than HMX, regardless TETROGEN DNDC and kind of HMX molecule configuration will not affect the size of the energy order, that is, : HMX gt; HOMO gt; DNDC gt; CPX gt; TETROGEN, which is consistent with the experimental results.

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