Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field

Combustion and Flame

Volumn 159, Issue 3, 2012, Pages 1272-1285

  Castro Marcano, Fidel ^a   Kamat, Amar M ^b   Russo, Michael F ^b   van Duin, Adri C T ^b   Mathews, Jonathan P ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b The Pennsylvania State University   (United States)

Author keywords

Char structure; Fuel lean combustion; Fuel rich combustion; Structural modeling

Indexed keywords

6-MEMBERED RINGS; AROMATIC STRUCTURES; ATOMISTIC REPRESENTATION; BIOMASS CHAR; CARBONACEOUS MATERIALS; CHAR COMBUSTION; CHAR OXIDATION; CHAR STRUCTURE; CHEMICAL PROCESS; CHEMICAL TRANSFORMATIONS; COAL CHARS; COMBUSTION OF COAL; COMPLEX PROCESSES; ELECTRICITY PRODUCTION; ELEVATED TEMPERATURE; ENERGY SOURCE; EXPERIMENTAL DATA; FORCE FIELDS; FUEL-RICH COMBUSTION; HETEROATOMS; HIGH TEMPERATURE; HYDROCARBON COMBUSTION; HYDROGEN ABSTRACTION REACTION; ILLINOIS; LATTICE FRINGES; LITERATURE DATA; MOLECULAR DYNAMICS SIMULATIONS; OH RADICAL; OXYGEN MOLECULE; PERL SCRIPTS; PHYSICAL PARAMETERS; POLYAROMATICS; RAPID CONSTRUCTION; RAPID OXIDATION; REACTIVE FORCE FIELD; RICH COMBUSTION; SIMULATION TIME; STRUCTURAL MODELING; STRUCTURAL MODELS; STRUCTURAL REPRESENTATION; STRUCTURAL TRANSFORMATION;

COAL; DEGRADATION; FREE RADICALS; FUELS; HYDROCARBONS; HYDROGEN; MODEL STRUCTURES; MODELS; MOLECULAR DYNAMICS; O RINGS; OXYGEN; POLLUTION CONTROL; REACTION KINETICS;

COAL COMBUSTION;

CHARCOAL; HYDROCARBON; HYDROGEN; HYDROXYL RADICAL; OXYGEN;

ARTICLE; BIOTRANSFORMATION; CHEMICAL PARAMETERS; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMBUSTION; DEGRADATION; FORCE; IMAGE ANALYSIS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; OXIDATION; PRIORITY JOURNAL; REACTIVE FORCE FIELD; SIMULATION; STOICHIOMETRY; TEMPERATURE; THERMAL DEGRADATION; TIME;

EID: 84856230245     PISSN: 00102180     EISSN: 15562921     Source Type: Journal    
DOI: 10.1016/j.combustflame.2011.10.022     Document Type: Article

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