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国际能源材料和化学驱动期刊
ESCI SJR: 0.28 SNIP: 0.421 CiteScore™: 0.9

ISSN 打印: 2150-766X
ISSN 在线: 2150-7678

国际能源材料和化学驱动期刊

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

ABSTRACT

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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