Novel simplification approach for large-scale structural models of coal: Three-dimensional molecules to two-dimensional lattices. Part 1: Lattice creation

Energy and Fuels

Volumn 26, Issue 8, 2012, Pages 4938-4945

  Alvarez, Yesica E ^a   Watson, Justin K ^a   Mathews, Jonathan P ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

2D LATTICE; 3D MODELS; 3D STRUCTURAL MODEL; AROMATIC ENTITY; BEHAVIORAL STUDIES; COARSE-GRAINED; COARSE-GRAINING METHOD; COMPUTATIONAL TOOLS; CONJUGATED SYSTEMS; CONNECTING LINES; CONNECTING NODES; DYNAMICS SIMULATION; INITIAL STAGES; LARGE-SCALE STRUCTURAL MODELS; MOLECULAR REPRESENTATIONS; NETWORK STRUCTURES; NETWORK TYPOLOGY; ORIGINAL MODEL; PARAMETRIZATIONS; PERL SCRIPTS; RING STRUCTURES; STATISTICAL APPROACH; STRUCTURAL INFORMATION; STRUCTURAL MODELS; STRUCTURAL VISUALIZATIONS; THERMAL BREAKDOWN; THREE-DIMENSIONAL (3D) MODEL; TWO-DIMENSIONAL (2D) LATTICE; TWO-DIMENSIONAL LATTICES;

COAL; COAL LIQUEFACTION; CRYSTAL LATTICES; GRAPH THEORY; MODEL STRUCTURES; MOLECULAR DYNAMICS; PATTERN RECOGNITION; THREE DIMENSIONAL COMPUTER GRAPHICS; TWO DIMENSIONAL; VISUALIZATION;

THREE DIMENSIONAL;

EID: 84865115615     PISSN: 08870624     EISSN: 15205029     Source Type: Journal    
DOI: 10.1021/ef201973r     Document Type: Conference Paper

References (24)

1. Narkiewicz, M. R.; Mathews, J. P. Improved low-volatile bituminous coal representation: Incorporating the molecular weight distribution Energy Fuels 2008, 22 (5) 3104-3111
2. Van Niekerk, D.; Mathews, J. P. Molecular representations of vitrinite-rich and interinite-rich Permian aged South African coals Fuel 2010, 89 (1) 73-82
3. Ferdandez-Alos, V. Improved molecular model generation from soots, chars, and coals: HRTEM lattice fringes reproduction with Fringe3D. M.S. Thesis, The Pennsylvania State University, University Park, PA, 2010.
4. Castro-Marcano, F.; Lobodin, V. V.; Rodgers, R. P.; McKenna, A. M.; Marshall, A. G.; Mathews, J. P. A molecular model for the Illinois no. 6 Argonne Premium coal: Moving towards capturing the continuum structure Fuel 2012, 95, 35-49
5. Mathews, J. P.; Chaffee, A. The molecular representations of coal - a review. Fuel 2012, 96, 1-14
6. Mathews, J. P.; van Duin, A.; Chaffee, A. The utility of coal molecular models Fuel Process. Technol. 2011, 92 (4) 718-728
7. Fernandez-Alos, V.; Watson, J. K.; vander Wal, R.; Mathews, J. P. Soot and char molecular representations generated directly from HRTEM lattice fringe images using Fringe3D Combust. Flame 2011, 158 (9) 1807-1813
8. Izvekov, S.; Violi, A. A coarse-grained molecular dynamics study of carbon nanoparticle aggregation J. Chem. Theory Comput. 2006, 2 (3) 504-512
9. Violi, A.; Izvekov, S. Soot primary particle formation from multiscale coarse-grained molecular dynamics simulation Proc. Combust. Inst. 2007, 31, 529-537 (Pubitemid 47424425)
10. Solomon, P. R.; Hamblen, D. G.; Carangelo, R. M.; Serio, M. A.; Deshpande, G. V. Models of tar formation during coal devolatilization Combust. Flame 1988, 71, 137-146
11. Solomon, P. R.; Hamblen, D. G.; Carangelo, R. M.; Serio, M. A.; Deshpande, G. V. General model of coal devolatilization Energy Fuels 1988, 2 (4) 405-422
12. Solomon, P. R.; Hamblen, D. G.; Yu, Z. Z.; Serio, M. A. Network models of coal thermal decomposition Fuel 1990, 69 (6) 754-763
13. Niksa, S.; Kerstein, A. R. The distributed-energy chain model for rapid coal devolatilization kinetics. 1. Formulation Combust. Flame 1986, 66 (2) 95-109 (Pubitemid 17462409)
14. Niksa, S.; Kerstein, A. R. On the role of macromolecular configeration in rapid coal devolatilization Fuel 1987, 66 (10) 1389-1399
15. Niksa, S.; Kerstein, A. R. FLASHCHAIN theory for rapid coal devolatilization kinetics. 1. Formulation Energy Fuels 1991, 5, 647-665 (Pubitemid 21707673)
16. Grant, D. M.; Pugmire, R., J.; Fletcher, T. H.; Kerstein, A. R. Chemical model of coal devolatilization using percolation lattice statistics Energy Fuels 1989, 3, 175-186
17. Provine, W. D.; Klein, M. T. Molecular simulation of thermal direct coal liquefaction Chem. Eng. Sci. 1994, 49 (24A) 4223-4248
18. Green, A. E. S.; Meyreddy, R. R.; Pamidimukkala, K. M. A molecular model of coal pyrolysis Int. J. Quantum Chem. 1984, 26 (S18) 589-599
19. Kandiyoti, R.; Herod, A. A.; Bartle, K. D. Solid Fuels and Heavy Hydrocarbon Liquids: Thermal Characterization and Analysis, 1 st ed.; Elsevier: Amsterdam, The Netherlands, 2006; p 353.
20. Wiser, W. H. Conversion of bituminous coals to liquids and gases. In Magnetic Resonance. Introduction, Advanced Topics and Applications to Fossil Energy (NATO ASI Series C); Petrakis, L.; Fraissard, J., Eds.; D. Reidel Publishing Company: Boston, MA, 1984; Vol. 124, p 325.
21. Dauber-Osguthorpe, P.; Roberts, V. A.; Osguthorpe, D. J.; Wolff, J.; Genest, M.; Hagler, A. T. Structure and energetics of ligand-binding to proteins- Escherichia coli dihydrofolate reductase trimethoprim, a drug-receptor system Proteins 1988, 4 (1) 31-47
22. Greenfield, M. L.; Theodorou, D. N. Coarse-grained molecular simulation of penetrant diffusion in a glassy polymer using reverse, and kinetic Monte Carlo Macromolecules 2001, 34 (24) 8541-8553 (Pubitemid 33093160)
23. Morita, H.; Tanaka, K.; Kajiyama, T.; Nishi, T.; Doi, M. Study of the glass transition temperature of polymer surface by coarse-grained molecular dynamics simulation Macromolecules 2006, 39 (18) 6233-6237 (Pubitemid 44412201)
24. Van Niekerk, D. Structural elucidation, molecular representation and solvent interactions of vitrinite-rich and inertinite-rich South African coals. Ph.D. Thesis, The Pennsylvania State University, University Park, PA, 2008.