Formation mechanism of polycyclic aromatic hydrocarbons in benzene combustion: Quantum chemical molecular dynamics simulations

Journal of Chemical Physics

Volumn 132, Issue 22, 2010, Pages

  Saha, Biswajit ^a   Irle, Stephan ^a,b   Morokuma, Keiji ^a  

^a KYOTO UNIVERSITY   (Japan)

^b NAGOYA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE COMBUSTION; CHAIN ENTANGLEMENTS; DENSITY FUNCTIONAL TIGHT BINDING METHOD; ELEMENTARY REACTION; EXPERIMENTAL OBSERVATION; FORMATION MECHANISM; GROWTH MECHANISMS; H-ABSTRACTION; HIGH TEMPERATURE; HYDROCARBON SPECIES; INHIBITIVE EFFECTS; MOLECULAR SPECIES; PAH GROWTH; QUANTUM CHEMICAL MOLECULAR DYNAMICS SIMULATIONS; SIX-MEMBERED RINGS; UNIMOLECULAR REACTIONS;

BENZENE; CARBON CLUSTERS; COMBUSTION; DYNAMICS; MOLECULAR DYNAMICS; ORGANIC COMPOUNDS; POLYCYCLIC AROMATIC HYDROCARBONS; REACTION KINETICS;

AROMATIC HYDROCARBONS;

EID: 77953598621     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3447895     Document Type: Article

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