Electronic processes in fast thermite chemical reactions: A first-principles molecular dynamics study

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 77, Issue 6, 2008, Pages

  Shimojo, Fuyuki ^a,b   Nakano, Aiichiro ^a   Kalia, Rajiv K ^a   Vashishta, Priya ^a  

^a University of Southern California ^*  (United States)

^b KUMAMOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; ALUMINUM; CHEMICAL REACTIONS; DENSITY FUNCTIONAL THEORY; DYNAMICS; GRAFTING (CHEMICAL); IRON; IRON ANALYSIS; LIGHT METALS; LIQUID METALS; MECHANICS; METAL ANALYSIS; MICROFLUIDICS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; OXYGEN; OZONE WATER TREATMENT; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; RATE CONSTANTS; REACTION RATES; REDOX REACTIONS; SYNTHESIS (CHEMICAL);

(8 HYDROXY QUINOLINE) ALUMINUM; AMERICAN PHYSICAL SOCIETY (APS); COMBUSTION FRONTS; DENSITY-FUNCTIONAL (DF); ELECTRONIC PROCESSING; FAST REACTIONS; FIRST-PRINCIPLES MOLECULAR DYNAMICS; INTER ATOMIC FORCES; IRON METALS; MOLECULAR DYNAMICS SIMULATIONS (MDS); MOLTEN METAL; OVERLAP POPULATION ANALYSIS; OXYGEN ATOMS; RAPID FORMATION; REACTION TIME (RT);

REACTION KINETICS;

EID: 44949223392     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.77.066103     Document Type: Article

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