Modeling thermal decomposition mechanisms in gaseous and crystalline molecular materials: Application to β-HMX

Journal of Physical Chemistry B

Volumn 115, Issue 44, 2011, Pages 12677-12686

  Sharia, Onise ^a   Kuklja, Maija M ^a  

^a UNIVERSITY OF MARYLAND   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CRYSTALLINE MATERIALS; DEGRADATION; HIERARCHICAL SYSTEMS; PYROLYSIS; REACTION RATES;

ACTIVATION BARRIERS; CHEMICAL DECOMPOSITION; CHEMICAL DEGRADATION; CHEMICAL MECHANISM; COMPLEX MATERIALS; COMPUTATIONAL MODELING; DECOMPOSITION REACTION; ENERGY RELEASE; EXPERIMENTAL DATA; EXTERNAL PERTURBATIONS; HIERARCHICAL MATERIALS; MOLECULAR MATERIALS; RAPID DECOMPOSITION; REACTION ENERGY; THERMAL DECOMPOSITION MECHANISM; TRANSITION STATE; TRANSITION STATE THEORIES;

DENSITY FUNCTIONAL THEORY;

EID: 80455168620     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp202733d     Document Type: Article

References (66)

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