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The Elimination of NO2 from Mixtures of the Nitramines HMX, RDX and CL20 with the Energetic Binder Glycidyl Azide Polymer (GAP) - A Computational Study I

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The energetic plasticizer glycidyl azide polymer (GAP) is used for new types of rocket propellants which are formulated with the objective of achieving higher burning rates. The reaction profiles for several possible initial steps in the decomposition of mixtures of the nitramines octahydro-1,3,5,7-tetranitro-1,3,5,7- tetrazacyclooctane (HMX), hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and hexanitrohexaazaisowurtzitane (CL20) with a monomer of GAP-diol have been examined computationally. Comparison of the activation energies for the decomposition of the mixtures with those for the decomposition of the isolated nitramines shows that the presence of GAP-diol decreases the activation energy for the elimination of NO2 by at least to 8 kJ mol-1 for CL20, wheras the NO2 elimination from HMX is only favored by 1 kJ mol-1 and NO2 elimination from RDX is inhibited in the presence of GAP-diol by 2 kJ mol-1.
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  • Fraunhofer Institut für Chemische Technologie, Energetic Materials Stability, Joseph-von-Fraunhofer-Str. 7, D-76327 Pfinztal (Berghausen), Germany, tmk@cup.uni-muenchen.de
Bibliografia
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  • [16] Shaw R., Walker F. E., Estimated Kinetics and Therrnochemistry of Some Initial Unimolecular Reactions in the Thermal Decomposition of 1,3,5,7 -tetranitro-I ,3,5,7- tetraazacyclooctane in the Gas Phase.,J. Phys. Chem., 1977,81,2572-2576.
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  • [20] Zhao x., Hintsa E. J., Lee Y. T., Infrared Multiphoton Dissociation ofRDX (hexahydro-1,3,5-trinitro-l,3,5-triazine) in a Molecular Beam., ibid., 1988,88,801-810.
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  • [22] Chakraborty D., Muller R. P., Dasgupta S., Goddard III W. A., The Mechanism for Unimolecular Decomposition ofRDX (l,3,5-Trinitro-l,3,5-triazine), an ab Initio Study., J. Phys. Chem. A, 2000, 104,2261-2272.
  • [23] Harris N. J., Lammertsma K., Ab Jnitio Density Functionał Computations of Conformations and Bond Dissociation Energies for Hexahydro-l ,3,5-trinitro-l ,3,5-triazine.,J. Am. Chem. Soc., 1997, 119,6583-6589.
  • [24] Nedelko V. v., Chukanov N. v.. Raevskii A v., Korsounskii B. L., Larikova T. S., Kolesova 0.1., Volk F., Comparative Investigation of Thermal Decomposition of Various Modifications ofHexanitrohexaazaisowurtzitane (CL-20)., Pro peli. Explos. Pyrotech., 2000, 25, 255-259.
  • [25] Patił D. G., Brill T. B., Thermal Decomposition of Energetic Materials, 53. Kinetics and Mechanism of Thermolysis of Hexanitrohexazaisowurtzitane., Combust. Flame, 1991,87,145-151.
  • [26] Lobbecke S., PhD. Thesis, Philipps-Universitat Marburg 1999.
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  • [31] Ryzhkov L. R., McBride l M., Structure, Motion, and Exchange Coupling of 15N02/ /15N02 Radical Pairs OccupyingAdjacent Solvent Cavities of a-HNIW, a Nitramine Hydrate.,J. Am. Chem. Soc., 1997, 119,4826-4833.
  • [32] Pace M. D., EPR Spectra ofPhotochemical Nitrogen Dioxide Formation in Monocyclic Nitramines and Hexanitrohexaazaisowurtzitane.,J Phys. Chem., 1991, 95, 5858-5864.
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  • [34] Frisch M. l, Trucks G. w., Schlegel H. B., Scuseria G. E., Robb M. A, Cheeseman l R., Zakrzewski V. G., lA M. Jr., Stratmann R. E., BurantJ. c., Dapprich S., Millam l M., Daniels A, D., Kudin M. C. S. K. N., Farkas O., Tomasi l, Barone v., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski l, Petersson G. A., Ayala P. Y, Cui Q., Morokuma K., Malick D. K., RabuckA D., Raghavachari K., Foresman l B., Cioslowski l, Ortiz J. V.,BabouI A G., Stefanov B. B., Liashenko A, Liu G., Piskorz P., Komaromi 1., Gomperts R., Martin R. L., Fox D. l, Keith T., Al-Laham M. A., Peng C. Y, Nanayakkara A, Gonzalez C., Challacombe M., Gili P. M. w., Johnson B., Chen w., Wong M. w., Andres J. L., Gonzalez C., Head-Gordon M., Replogle E. S., PopIe l A., Gaussian98, RevisionA8, Pittsburgh PA 1998.
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BAT1-0036-0055
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