Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane

Combustion and Flame

Volumn 158, Issue 2, 2011, Pages 217-226

  Wang, Quan De ^a   Wang, Jing Bo ^a   Li, Juan Qin ^a   Tan, Ning Xin ^a   Li, Xiang Yuan ^a  

^a SICHUAN UNIVERSITY   (China)

Author keywords

Chemical kinetic modeling; Combustion; N Dodecane; Pyrolysis; ReaxFF

Indexed keywords

ARRHENIUS PARAMETERS; C-C BONDS; CHEMICAL KINETIC MODELING; DEHYDROGENATION REACTIONS; FIRST ORDER KINETICS; H-ABSTRACTION; HYDROCARBON FUEL; HYDROCARBON RADICALS; INITIATION MECHANISM; INITIATION REACTIONS; KINETIC MODELING; KINETIC REACTIONS; KINETICS OF PYROLYSIS; MACROSCOPIC KINETICS; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; N-DODECANE; PRODUCT DISTRIBUTIONS; REACTION PATHWAYS; REAXFF;

CHEMICAL BONDS; COMBUSTION; DEHYDROGENATION; DYNAMICS; HYDROCARBONS; IGNEOUS ROCKS; MOLECULAR DYNAMICS; OXIDATION; REACTION INTERMEDIATES; REACTION KINETICS;

CRACKING (CHEMICAL);

DODECANE; FORMALDEHYDE; HYDROCARBON; HYDROGEN; RADICAL;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL BOND; CHEMICAL REACTION; COMBUSTION; COMPARATIVE STUDY; DEHYDROGENATION; KINETICS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODEL; PARAMETER; PRIORITY JOURNAL; PYROLYSIS; SIMULATION;

EID: 78650174043     PISSN: 00102180     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.combustflame.2010.08.010     Document Type: Article

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