Pyrolysis of a large-scale molecular model for Illinois no. 6 coal using the ReaxFF reactive force field

Journal of Analytical and Applied Pyrolysis

Volumn 109, Issue , 2014, Pages 79-89

  Castro Marcano, Fidel ^a   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

Coal structure; Devolatilization; Organic sulfur forms; Structural modeling

Indexed keywords

CHEMICAL ANALYSIS; COAL; DEGRADATION; ETHYLENE; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODELING; MOLECULAR WEIGHT DISTRIBUTION; POLLUTION CONTROL; REACTION KINETICS; STRUCTURAL ANALYSIS; SULFUR; THERMOLYSIS;

COAL STRUCTURE; DEVOLATILIZATION; ORGANIC SULFUR; REACTIVE MOLECULAR DYNAMICS; STRUCTURAL MODELING; STRUCTURAL MODIFICATIONS; STRUCTURAL TRANSFORMATION; UTILIZATION IMPROVEMENT;

CRACKING (CHEMICAL);

EID: 85027923258     PISSN: 01652370     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jaap.2014.07.011     Document Type: Article

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