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International Journal of Energetic Materials and Chemical Propulsion
ESCI SJR: 0.28 SNIP: 0.421 CiteScore™: 0.9

ISSN Imprimir: 2150-766X
ISSN On-line: 2150-7678

International Journal of Energetic Materials and Chemical Propulsion

DOI: 10.1615/IntJEnergeticMaterialsChemProp.2013006517
pages 197-262

APPLICATIONS OF ENERGETIC MATERIALS BY A THEORETICAL METHOD (DISCOVER ENERGETIC MATERIALS BY A THEORETICAL METHOD)

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

RESUMO

It has been shown that quantum chemical calculations can be used to Discover Energetic Materials by a Theoretical Method (DEMTM). The key quantity computed is the heat of formation. The computer program CHEETAH converts the heat of formation into calculated explosive properties. We test DEMTM for obtaining explosive properties against some 109 explosive materials and produce thereby their energetic characteristics. Thus, we have shown that DEMTM is appropriate to be used in a search across a database of materials to assess their usefulness as explosives.


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