Development and application of a ReaxFF reactive force field for hydrogen combustion

Journal of Physical Chemistry A

Volumn 115, Issue 6, 2011, Pages 960-972

  Agrawalla, Satyam ^a   Van Duin, Adri C T ^a  

^a The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC SIMULATIONS; EXPERIMENTAL VALUES; FIXED NUMBERS; FORCE FIELD PARAMETERS; HIGH PRESSURE; HIGH TEMPERATURE; HIGH-PRESSURE AND HIGH-TEMPERATURE; HYDROGEN COMBUSTION; KINETIC MODELS; LOW PRESSURES; LOW TEMPERATURES; MOLECULAR DYNAMICS SIMULATIONS; POTENTIAL FUNCTION; QUANTUM MECHANICAL; QUANTUM-MECHANICAL CALCULATION; REACTION ENERGY; REACTION MECHANISM; REACTION PATHWAYS; REACTIVE FORCE FIELD; TRAINING DATA; TRAINING SETS; TRANSITION STATE;

ASSOCIATION REACTIONS; ATOMS; COMBUSTION; COMPUTER SIMULATION; FREE RADICAL REACTIONS; HYDROGEN; KINETIC THEORY; MOLECULAR DYNAMICS; OPTIMIZATION; QUANTUM THEORY;

REACTION KINETICS;

EID: 79951539105     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp108325e     Document Type: Article

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