Connectivity-based parallel replica dynamics for chemically reactive systems: From femtoseconds to microseconds

Journal of Physical Chemistry Letters

Volumn 4, Issue 21, 2013, Pages 3792-3797

  Joshi, Kaushik L ^a   Raman, Sumathy ^b   Van Duin, Adri C T ^a  

^a The Pennsylvania State University   (United States)

^b EXXONMOBIL UPSTREAM RESEARCH COMPANY   (United States)

Author keywords

atomic scale simulations; molecular dynamics; parallel replica dynamics; pyrolysis; ReaxFF

Indexed keywords

ATOMIC-SCALE SIMULATIONS; ATOMISTIC SIMULATIONS; CHEMICAL INTERACTIONS; HIGH ACTIVATION ENERGY; PRODUCT DISTRIBUTIONS; REAXFF; SHOCK TUBE EXPERIMENT; TRANSITION DETECTION;

ACTIVATION ENERGY; MOLECULAR DYNAMICS; MOLECULES; PYROLYSIS;

COMPUTER SIMULATION;

EID: 84887778173     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz4019223     Document Type: Article

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