Computational studies on the crystal structure, thermodynamic properties, detonation performance, and pyrolysis mechanism of 2,4,6,8-tetranitro-1,3,5,7- tetraazacubane as a novel high energy density material

Journal of Physical Chemistry A

Volumn 115, Issue 42, 2011, Pages 11788-11795

  Wang, Fang ^a   Du, Hongchen ^a   Zhang, Jianying ^a   Gong, Xuedong ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISSOCIATION ENERGIES; CELL PARAMETER; COMPUTATIONAL STUDIES; CONDENSED PHASE; CRYSTAL DENSITY; CRYSTALLINE PACKING; DENSITY OF STATE; DETONATION PERFORMANCE; DETONATION PRESSURE; DETONATION VELOCITY; GASPHASE; HEAT OF FORMATION; HIGH ENERGY DENSITY MATERIALS; HIGH NITROGEN CONTENT; INITIATION REACTIONS; IR SPECTRUM; MOLECULAR MECHANICS METHOD; PYROLYSIS MECHANISM;

ACTIVATION ENERGY; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DETONATION; ELECTRONIC STRUCTURE; HIGH ENERGY PHYSICS; PYROLYSIS; THERMOCHEMISTRY; THERMODYNAMIC PROPERTIES;

CRYSTAL STRUCTURE;

EID: 80054901452     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2049469     Document Type: Article

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