Using molecular dynamics simulations with a ReaxFF reactive force field to develop a kinetic mechanism for ammonia borane oxidation

Proceedings of the Combustion Institute

Volumn 34, Issue 2, 2013, Pages 3489-3497

  Weismiller, M R ^a   Russo, M F ^a   Van Duin, A C T ^a   Yetter, R A ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

Boron; Energetic materials; Hydrogen storage; Novel propellants

Indexed keywords

AMMONIA; CALCULATIONS; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; DIGITAL STORAGE; KINETICS; MOLECULAR DYNAMICS; MOLECULES; OXIDATION; PROPULSION; RATE CONSTANTS; REACTION INTERMEDIATES; THERMODYNAMICS;

AB INITIO; AMMONIA BORANE; CONTINUUM MODEL; DYNAMICS SIMULATION; KINETICS MECHANISM; NOVEL PROPELLANT; PERFORMANCE; PROPULSION SYSTEM; REACTIVE FORCE FIELD; SIMPLE++;

HYDROGEN STORAGE;

EID: 84872048523     PISSN: 15407489     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.proci.2012.06.030     Document Type: Article

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