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Molecular Simulation on the Formation Mechanism of Co-crystal HMX/TATB and Morphology of TATB

Author: WeiChunXue
Tutor: DuanXiaoHui
School: Southwest University of Science and Technology
Course: Analytical Chemistry
Keywords: HMX / TATB eutectic Crystal Structure Prediction X - ray powder diffraction pattern Intermolecular interaction energy Mechanical Properties Crystal morphology
CLC: TQ560.1
Type: Master's thesis
Year: 2010
Downloads: 86
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Abstract


HMX four nitramine (tetramethylene ring commonly known Octogen) is the best overall performance of high explosives, of TATB (1,3,5 - three amino-2, 4,6 - trinitrobenzene) is outer accepted insensitive high explosives, and at the molecular level to achieve a combination of two monomers explosives, changing the internal composition of the crystals formed has a unique structure and properties of the eutectic explosives, it is expected the explosives modified to provide a new way. This paper uses the theory of contemporary quantum chemistry, molecular mechanics and molecular dynamics method, based on the design principles of supramolecular chemistry and eutectic, eutectic structure of two programs designed HMX / TATB, the eutectic structure than system of calculation and simulation study. In addition, the use of the modified superimposed can be calculated using a \The main contents include: 1. TATB replaced in the HMX five major growth crystal surface as well as the random replace build the HMX / TATB six eutectic model. The equilibrium structure of molecular dynamics (MD) simulation. X-ray powder diffraction (XRD) spectra simulation and energy calculation based on a balanced structure. The results showed that, compared to the pure component HMX / TATB eutectic structure of the X-ray powder diffraction pattern with principal component HMX similar and have new peaks; TATB HMX surface free energy minimum, the growth rate of the slowest (011 the) plane replaced the lowest energy structure is the most stable. Inferred prepared HMX / TATB eutectic explosives process, TATB molecules more easily enter HMX low free energy of the crystal plane, the structural stability of the eutectic, the HMX become more Insensitive. 2 design molar ratio 1:1 of HMX / TATB supramolecular use of Polymorph Predictor method starting from the supramolecular structures the prediction may form a eutectic structure, calculated HMX dimer of TATB dimer, and HMX / TATB intermolecular interaction energy, the use of the MD method examines the elastic properties of the eutectic structure, the radial distribution function analysis. The calculation results show that, P1, P212121, P21 / c is HMX / TATB eutectic the most likely of the three crystal structures; HMX with TATB intermolecular binding energy is greater than HMX or TATB itself to binding can be described formed in the eutectic the formation of supramolecular trend is greater than its monomer polymerization process, HMX and TATB; the eutectic structure HMX and TATB force the hydrogen bonds and van der Waals forces; relative to the eutectic composition of HMX and TATB, HMX / TATB eutectic modulus decreases, indicating formation of the rigidity of the material after the eutectic weakened, while elastoplastic enhanced, reduce brittleness and improved ductility. 3 from experimental and theoretical discussion the TATB crystal habit in DMF. Solution recrystallization experiments, theoretical modeling adhesion energy (AE) model, the use of a \By calculating each reveal the interaction of the crystal surface with a solvent layer, and the adhesion vacuum can be corrected, and the solution in the crystal habit prediction. The calculation results show that the relative vacuum, (01-1) plane of the relative growth rate of the greatest change, in the actual growth process is likely to disappear. In short, the integrated use of quantum chemistry, molecular mechanics and molecular dynamics methods, Design and Simulation eutectic explosives HMX / TATB structure and properties of the preliminary study of the formation mechanism of the eutectic explosives about this part of the research literature, yet reported. In addition, TATB in the solvent in the crystal habit of the study, for the solvent in the the explosive crystal quality control selection has a very important significance.

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