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International Journal of Energetic Materials and Chemical Propulsion
ESCI SJR: 0.142 SNIP: 0.16 CiteScore™: 0.29

ISSN Imprimer: 2150-766X
ISSN En ligne: 2150-7678

International Journal of Energetic Materials and Chemical Propulsion

DOI: 10.1615/IntJEnergeticMaterialsChemProp.2011003997
pages 33-44

DISCOVERY OF ENERGETIC MATERIALS BY A THEORETICAL METHOD (DEMTM)

Lulu Huang
Center for Computational Materials Science, Naval Research Laboratory, Washington, DC 20375-5341, USA
Lou Massa
Hunter College and the Graduate School, City University of New York, New York, NY 10065, USA
Jerome Karle
Laboratory for the Structure of Matter, Research Laboratory, Washington, DC 20375-5341, USA

RÉSUMÉ

It is suggested that quantum chemical calculations can he effective for discovery of new energetic materials (DEMTM). The key quantity for such discovery, which is unknown hut can he calculated, is the heat of formation for a tentative explosive material under investigation. There are two components to the heat of formation of the solid material, viz., the heat of formation of the gas phase of the tentative explosive, and its heat of sublimation. We show the former quantity can he obtained by ah initio quantum chemical B3LYP/6-31G(d,p) calculations, and the later quantity by use of an empirical packing energy formula due to Gavezzotti. The computer program CHEETAH converts the heat of formation into the calculated explosive properties of a material. In this paper we test the calculation methodology for obtaining explosive properties against five of the best known and most used explosive materials, viz., CL20, HMX, RDX, TNT, and PETN, and reproduce their known energetic characteristics with highly satisfactory accuracy. Thus the computational methodology we outline here should prove to be useful to search across a database of tentative explosive materials to assess their prospective usefulness as explosives


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