Early maturation processes in coal. Part 2: Reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures

Organic Geochemistry

Volumn 40, Issue 12, 2009, Pages 1195-1209

  Salmon, Elodie ^a   van Duin, Adri C T ^b   Lorant, François ^a   Marquaire, Paul Marie ^c   Goddard III, William A ^d  

^a IFP ENERGIES NOUVELLES   (France)

^b The Pennsylvania State University   (United States)

^c UNIVERSITÉ DE LORRAINE   (France)

^d CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC RINGS; BOTRYOCOCCUS BRAUNII; BROWN COAL; C-C BONDS; DEFUNCTIONALIZATIONS; DEHYDROXYLATIONS; DOUBLE BONDS; DYNAMICS SIMULATION; EXPERIMENTAL STUDIES; GASEOUS HYDROCARBON; KINETIC MODELS; MACRO MODEL; MD SIMULATION; METHOXY; MOLECULAR PROCESS; ORGANIC TRANSFORMATIONS; PYROLYSIS PROCESS; REACTIVE FORCE FIELD; RESIDUAL STRUCTURE; SIDE CHAINS; THERMAL DECOMPOSITION PROCESS;

CARBOXYLATION; COAL INDUSTRY; DEPOLYMERIZATION; HYDROCARBONS; LIGNIN; LIGNITE; PHENOLS; PYROLYSIS; REACTION KINETICS;

SIMULATORS;

CHEMICAL BONDING; DECARBOXYLATION; DEHYDROXYLATION; EXPERIMENTAL STUDY; GREEN ALGA; KEROGEN; LIGNIN; LIGNITE; POLYMERIZATION; PYROLYSIS; REACTION KINETICS; SEDIMENT CHEMISTRY;

AROMATIC COMPOUNDS; CHEMICAL BONDS; COAL; DEPOLYMERIZATION; HYDROCARBONS; HYDROXYLATION; LIGNINS; PYROLYSIS; REACTION KINETICS; SIMULATION;

BOTRYOCOCCUS BRAUNII;

EID: 70350566025     PISSN: 01466380     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.orggeochem.2009.09.001     Document Type: Article

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