Performance, Sensitivity and Non-covalent Hydrogen Bonds of Explosives

• Autorzy: Pospíši M. , Vávra P.
• Języki publikacji: EN

Abstrakty

EN

A set of 30 different molecular structures generally confirms that the sensitivity usually increases with increasing the value of detonation energy. This can be influenced by several factors depending on the type of crystal structure and on the properties depending on mutual interactions among the molecules in the crystal. In this work, the influence of hydrogen bond interactions on decreasing sensitivity of energetic materials was especially confirmed in cases where amine head group is a donor of proton. The knowledge of basic crystal structure properties relationship in detail may allow to predict new structures of energetic materials with low sensitivity and high detonation energy per unit volume by molecular simulation methods.

Słowa kluczowe

EN

energetic materials; detonation energy; molecular simulations

• Wydawca: Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2007
• Tom: Vol. 4, nr 3
• Strony: 25--32
• Opis fizyczny: Bibliogr. 13 poz.

Twórcy

autor

Pospíši M.

autor

Vávra P.

• Charles University, Faculty of Mathematics and Physics, Ke Karlovu 3, 12116 Prague 2, Czech Republic,

Bibliografia

• [1] Fried L.E., Manaa M.R., Pagoria P.F., Simpson R.L., Design and Synthesis of Energetic Materials, Annu. Rev. Mater. Res., 2001, 31, 291.
• [2] Politzer P., Murray J.S., (Eds.), Energetic Materials, Part 1,2, Elsevier, Amsterdam 2003.
• [3] DIott D.D., Fast molecular processes in Energetic materials, in: P. Politzer, J.S. Murray (Eds.) Energetic Materials, Part 2, Elsevier, Amsterdam 2003, p. 125.
• [4] Kamlet M.J., Jacobs S.J., Chemistry of Detonation 1. A Simple Method for Calculating Detonation Properties of CHNO Explosives, J, Chem. Phys., 1968, 48, 23.
• [5] Anderson E., Explosives, Progr.Astronaut.Aeronaut., 1993, 755, 81.
• [6] Rice B.M., Hare J.J., A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules, J. Phys. Chem.A,2W2,106, 1770.
• [7] Storm L.B., Stine J.R., and Kramer J.F., Sensitivity Relationships in Energetic Materials, in: Bulusu S.N. (Ed.). Chemistry and Physics of Energetic Materials, Kluwer Acad. Publ., Netherland 1990, p. 605.
• [8] Pepekin V.A., Gubin S.A., A Driving Ability of Organic Explosives and Their Limits in Performance and Velocity of Detonation, Combustion, Explosion, and Shock Waves, 2007, 43, 99.
• [9] Pospisil M., Vavra P., Electron density, bond length and selected properties of CHNO explosives, Sci. Papers of the University of Pardubice, Series A, 2006,12, 109.
• [10] Cerius2 documentation, June 2000, San Diego: Molecular Simulations Inc., 2000.
• [11] Rappe A.K., Goddard W.A. Ill, Charge Equilibration for Molecular Dynamics Simulations, J, Phys. Chem., 1991, 95, 3358.
• [12] Rappe A.K., Casewit C.J., Colwell K.S., Goddard W.A. Ill, Skiff W.M.,UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations,./. Amer. Chem. Soc., 1992,114, 10024.
• [13] KaraghiosoffK.,KlapotkeT.M.,MichailovskiA.,HollG.,4,10-Dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane (TEX): a nitramine with exceptionally high density, Acta Cryst., 2002, CSS, o580.