Comparison of ReaxFF, DFTB, and DFT for phenolic pyrolysis. 1. Molecular dynamics simulations

Journal of Physical Chemistry A

Volumn 117, Issue 44, 2013, Pages 11115-11125

  Qi, Tingting ^a   Bauschlicher, Charles W ^b   Lawson, John W ^b   Desai, Tapan G ^c   Reed, Evan J ^a  

^a Stanford University   (United States)

^b NASA AMES RESEARCH CENTER   (United States)

^c Advanced Cooling Technologies Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL EQUILIBRIUMS; DENSITY-FUNCTIONAL TIGHT-BINDING; FORMATION MECHANISM; MOLECULAR DYNAMICS SIMULATIONS; PYROLYSIS REACTION; SELF-CONSISTENT CHARGES; SEMICLASSICAL METHODS; TWO-TEMPERATURE-ZONE;

CARBON; MOLECULAR DYNAMICS; MOLECULES;

O RINGS;

EID: 84887694142     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp4081096     Document Type: Article

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