Novel simplification approach for large-scale structural models of coal: Three-dimensional molecules to two-dimensional lattices. Part 2: Visualization capabilities

Energy and Fuels

Volumn 26, Issue 8, 2012, Pages 4946-4952

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

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b INSTITUT QUÍMIC DE SARRIÀ   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

2D LATTICE; AROMATIC CLUSTERS; ATOMISTIC REPRESENTATION; CHEMICAL INFORMATION; COARSE GRAINING; COLOR SCHEMES; COMPUTATIONAL TOOLS; LARGE-SCALE MODELS; LARGE-SCALE STRUCTURAL MODELS; LARGE-SCALE STRUCTURE; MACROMOLECULAR STRUCTURES; STRUCTURAL DIVERSITY; STRUCTURAL MODELS; TWO-DIMENSIONAL (2D) LATTICE; TWO-DIMENSIONAL LATTICES;

CHEMICAL PROPERTIES; COAL; CRYSTAL LATTICES; GRAPH THEORY; INFORMATION RETRIEVAL; MODEL STRUCTURES; MOLECULES; PATTERN RECOGNITION; TWO DIMENSIONAL; VISUALIZATION;

THREE DIMENSIONAL;

EID: 84865152469     PISSN: 08870624     EISSN: 15205029     Source Type: Journal    
DOI: 10.1021/ef201974j     Document Type: Conference Paper

References (36)

1. Narkiewicz, M. R.; Mathews, J. P. Improved low-volatile bituminous coal representation: Incorporating the molecular weight distribution Energy Fuels 2008, 22, 3104-3111
2. 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.
3. 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
4. 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
5. 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
6. Mathews, J. P.; Chaffee, A. The molecular representations of coal-A review Fuel 2012, 96, 1-14
7. Narkiewicz, M. R.; Mathews, J. P. Visual representations of carbon dioxide adsorption in a low-volatile bituminous coal molecular model Energy Fuels 2009, 23 (10) 5326-5246
8. Van Niekerk, D.; Mathews, J. P. Molecular dynamics simulation of coal-solvent interactions in Permian-aged South African coals Fuel Process. Technol. 2011, 92 (4) 729-734
9. Mathews, J. P.; van Duin, A.; Chaffee, A. The utility of coal molecular models Fuel Process. Technol. 2011, 92 (4) 718-728
10. 2 in coal: Enhanced coalbed methane on a nanoscale Energy Fuels 2009, 23 (10) 4845-4847
11. Alvarez, Y. E. Development of a reactive coarse-graining approach for the utility enhancement of complex large-scale molecular models of coal. M.S. Thesis, The Pennsylvania State University, University Park, PA, 2011.
12. 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
13. Niksa, S.; Kerstein, A. R. On the role of macromolecular configeration in rapid coal devolatilization Fuel 1987, 66 (10) 1389-1399
14. 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
15. Solomon, P. R.; Hamblen, D. G.; Yu, Z. Z.; Serio, M. A. Network models of coal thermal decomposition Fuel 1990, 69 (6) 754-763
16. 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
17. 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.
18. Alvarez, Y. E.; Moreno, B. M.; Klein, M. T.; Watson, J. K.; Mathews, J. P. Network decomposition modeling in coal-specific lattices Prepr. Pap.-Am. Chem. Soc., Div. Fuel Chem. 2011, 285-287
19. Painter, P. C.; Graf, J.; Coleman, M. M. Coal solubility and swelling. 1. Solubility parameters for coal and the Flory χ parameter Energy Fuels 1990, 4 (4) 379-384 (Pubitemid 20730686)
20. Van Niekerk, D.; Pugmire, R. J.; Solum, M. S.; Painter, P.; Mathews, J. P. Structural characterization of vitrinite-rich and interinite-rich Permian aged South African coals Int. J. Coal Geol. 2008, 76, 290-300
21. Castro-Marcano, F.; Mathews, J. P. Constitution of Illinois no. 6 Argonne Premium coal: A review Energy Fuels 2011, 25 (3) 845-853
22. Mathews, J. P.; Ferdandez-Alos, V.; Jones, D. A.; Schobert, H. H. Determining the molecular weight distribution of Pocahontas no. 3 low-volatile bituminous coal utilizing HRTEM and laser desorption ionization mass spectra data Fuel 2010, 89 (7) 1461-1469
23. Given, P. H.; Marzec, A.; Burton, W. A.; Lynch, L. J.; Gerstein, B. C. The concept of a mobile or molecular phase within the macromolecular network of coals: A debate Fuel 1986, 65 (2) 155-163 (Pubitemid 16476180)
24. Derbyshire, F.; Marzec, A.; Schulten, H.-R.; Wilson, M. A.; Davis, A.; Tekely, P.; Delpuech, J.-J.; Jurkiewicz, A.; Bronnimann, C. E.; Wind, R. A.; Maciel, G. E.; Narayan, R.; Bartle, K.; Snape, C. E. Molecular structure of coals: A debate Fuel 1989, 68, 1091-1106
25. Nishioka, M. The associated molecular nature of bituminous coals Fuel 1992, 71 (8) 941-948
26. Veytsman, B.; Painter, P. Statistical mechanics of coal treated as a densely cross-linked network Energy Fuels 1997, 11 (6) 1250-1256
27. Cody, G. D.; Davis, A.; Hatcher, P. G. Physical structural characterization of bituminous coals: Stress strain analysis in the pyridine-dilated state Energy Fuels 1993, 7, 453-462
28. Solomon, P. R.; Best, P. E.; Yu, Z. Z.; Charpenay, S. An empirical model for coal fluidity based on a macromolecular network pyrolysis model Energy Fuels 1992, 6, 143-154
29. Fong, W. S.; Khalia, Y. F.; Peters, W. A.; Howard, J. B. Plastic behaviour of coal under rapid-heating high-temperature conditions Fuel 1986, 65 (2) 195-201
30. Shinn, J. H. From coal to single stage and two-stage products: A reactive model of coal structure Fuel 1984, 63, 1187-1196
31. Solomon, P. R.; Fletcher, T. H.; Pugmire, R. J. Progress in coal pyrolysis Fuel 1993, 72 (5) 587-597
32. 13C solid-state NMR of Argonne Premium coals Energy Fuels 1989, 3, 187-193
33. Herod, A. A.; Li, C. Z.; Parker, J. E.; John, P.; Johnson, C. A. F.; Smith, G. P.; Humphrey, P.; Chapman, J. R.; Kandiyoti, R. Characterization of coal by matrix-assisted laser desorption ionization mass spectrometry. 1. The Argonne coal samples Rapid Commun. Mass Spectrom. 1994, 8 (10) 808-814
34. Pou, J.; Alvarez, Y. E.; Watson, J. C. K.; Pisupati, S.; Mathews, J. P. Co-primary thermolysis molecular modeling simulation of lignin and subbituminous coal via a reactive coarse-grained simplification J. Anal. Appl. Pyrolysis 2012, 95, 101-111
35. Obeng, M.; Stock, L. M. Distribution of pendant alkyl groups in the Argonne Premium coals Energy Fuels 1996, 10 (4) 988-995 (Pubitemid 126533947)
36. Van Niekerk, D.; Mathews, J. P. Simulation of solvent extraction of South African vitrinite-rich and inertinite-rich coals Energy Fuels 2010, 24 (12) 6393-6399