Fine structure evaluation of the pair distribution function with molecular models of the Argonne Premium coals

Energy and Fuels

Volumn 26, Issue 7, 2012, Pages 4336-4345

  Castro Marcano, Fidel ^a   Winans, Randall E ^b   Chupas, Peter ^b   Chapman, Karena ^b   Calo, Joseph M ^c   Watson, Justin K ^a   Mathews, Jonathan P ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c Brown University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

3-D MODELING; ARGONNE PREMIUM COAL; AROMATIC CLUSTERS; AROMATIC MOIETIES; ATOMISTIC REPRESENTATION; CARBONACEOUS MATERIALS; CLUSTER SIZES; COAL RANKS; COAL STRUCTURE; COMPUTATIONAL EXPENSE; CONSTRUCTION APPROACHES; CRYSTALLINE PARAMETERS; DEGREE OF ALIGNMENTS; EXPERIMENTAL OBSERVATION; FINE STRUCTURES; FREQUENCY SPECTRA; HETEROATOMS; HIGH-RESOLUTION TRANSMISSION ELECTRON MICROSCOPES; ILLINOIS; INTERLAYER SPACINGS; LATTICE FRINGES; LATTICE MODELS; LOW RANK COALS; ORIENTATION DISTRIBUTIONS; PAIR DISTRIBUTION FUNCTIONS; PEAK AMPLITUDE; PEAK INTENSITY; PERL SCRIPTS; SPATIAL ARRANGEMENTS; STRUCTURAL INFORMATION; STRUCTURAL MODELS; TURBOSTRATIC; X-RAY DIFFRACTION DATA; XRD;

ANTHRACITE; AROMATIC COMPOUNDS; AROMATIZATION; CRYSTALLINE MATERIALS; EXCITONS; MODEL STRUCTURES; MOLECULES; TRANSMISSION ELECTRON MICROSCOPY; X RAY DIFFRACTION;

THREE DIMENSIONAL;

EID: 84863899320     PISSN: 08870624     EISSN: 15205029     Source Type: Journal    
DOI: 10.1021/ef300364e     Document Type: Conference Paper

References (59)

1. 2 by small angle and high energy, wide angle X-ray scattering Prepr. Pap.-Am. Chem. Soc., Div. Fuel Chem. 2008, 53, 283-285
2. Bratek, K.; Bratek, W.; Gerus-Piasecka, I.; Jasienko, S.; Wilk, P. Properties and structure of different rank anthracites Fuel 2002, 81, 97-108
3. 2 with coals via SAXS Prepr. Pap.-Am. Chem. Soc., Div. Fuel Chem. 2009, 146-148
4. Wertz, D. L.; Quin, J. L. Wide angle X-ray scattering study of the layering in three of the Argonne Premium coals Fuel 2000, 79, 1981-1989
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, 718-728
7. Cartz, L.; Hirsch, P. B. A contribution to the structure of coals from X-ray diffraction studies Philos. Trans. R. Soc. 1960, 252, 557-602
8. Wertz, D. L.; Bissell, M. One-dimensional description of the average polycyclic aromatic unit in Pocahontas No 3 coal: an X-ray-scattering study Fuel 1995, 74, 1431-1435
9. Vorres, K. S. The Argonne Premium coal sample program Energy Fuels 1990, 4, 420-426
10. Sharma, A.; Kyotani, T.; Tomita, A. Direct observation of layered structure of coals by a transmission electron microscope Energy Fuels 2000, 14, 515-516
11. Shim, H. S.; Hurt, R. H.; Yang, N. Y. A methodology for analysis of 002 lattice fringe images and its application to combustion-derived carbons Carbon 2000, 38, 29-45
12. Davis, K. A.; Hurt, R. H.; Yang, N. Y.; Headley, T. J. Evolution of char chemistry, crystallinity, and ultrafine structure during pulverized-coal combustion Combust. Flame 1995, 100, 31-40
13. Hurt, R. H.; Davis, K. A.; Yang, N. Y. C.; Headley, T. J.; Mitchell, G. D. Residual carbon from pulverized-coal-fired boilers. 2. Morphology and physicochemical properties Fuel 1995, 74, 1297-1306
14. Takagi, H.; Maruyama, K.; Yoshizawa, N.; Yamada, Y.; Sato, Y. XRD analysis of carbon stacking structure in coal during heat treatment Fuel 2004, 83, 2427-2433
15. Schoening, F. R. X-ray structural parameter for coal Fuel 1982, 61, 695-699
16. Lu, L.; Sahajwalla, V.; Kong, C.; Harris, D. Quantitative X-ray diffraction analysis and its application to various coals Carbon 2001, 39, 1821-1833
17. Mathews, J. P.; Sharma, A. The structural alignment of coal and the analogous case of Argonne Upper Freeport coal Fuel 2012, 95, 19-24
18. Sharma, A.; Kyotani, T.; Tomita, A. Comparison of structural parameters of PF carbon from XRD and HRTEM techniques Carbon 2000, 38, 1977-1984
19. Sharma, A.; Kyotani, T.; Tomita, A. Direct observation of raw coals in lattice fringe mode using high-resolution transmission electron microscopy Energy Fuels 2000, 14, 1219-1225
20. Grigoriew, H. Diffraction studies of coal structure Fuel 1990, 69, 840-845
21. Zhang, Z. Q. Structure and dynamics in brown coal matrix during moisture removal process by molecular dynamics simulation Mol. Phys. 2011, 109, 447-55
22. Sheu, E. Y. Self-association of asphaltenes: structure and molecular packing. In Structures and Dynamics of Asphaltenes; Mullins, O. C.; Sheu, E. Y., Ed.; Plenum Press: New York, 1998; pp 115-144.
23. Zhang, L.; Greenfield, M. L. Molecular orientation in model asphalts using molecular simulation Energy Fuels 2007, 21, 1102-1111
24. Pacheco-Sanchez, J. H.; Alvarez-Ramirez, F.; Martinez-Magadan, J. M. Morphology of aggregated asphaltene structural models Energy Fuels 2004, 18, 1676-1686
25. Bandosz, T. J.; Biggs, M. J.; Gubbins, K. E.; Hattori, Y.; Iiyama, T.; Kaneko, K.; Pikunic, J.; Thomson, K. T. Molecular models of porous carbons. In Chemistry and Physics of Carbon; Radovic, L. R., Ed.; Marcel Dekker, Inc.: New York, 2003; Vol. 28, pp 41-228.
26. Pikunic, J.; Clinard, C.; Cohaut, N.; Gubbins, K. E.; Guet, J. M.; Pellenq, R. J. M.; Rannou, I.; Rouzaud, J. N. Structural modeling of porous carbons: constrained reverse Monte Carlo method Langmuir 2003, 19, 8565-8582
27. Petersen, T.; Yarovsky, I.; Snook, I.; McCulloch, D. G.; Opletal, G. Microstructure of an industrial char by diffraction techniques and Reverse Monte Carlo modelling Carbon 2004, 42, 2457-2469
28. Jain, S. K.; Pellenq, R. J. M.; Pikunic, J. P.; Gubbins, K. E. Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method Langmuir 2006, 22, 9942-9948
29. Smith, M. A.; Foley, H. C.; Lobo, R. F. A simple model describes the PDF of a non-graphitizing carbon Carbon 2004, 42, 2041-2048
30. Carlson, R. E.; Critchfield, S.; Vorkink, W. P.; Dong, J. Z.; Pugmire, R. J.; Lee, M. L.; Zhang, Y.; Shabtai, J.; Bartle, K. D. High-resolution chromatographic characterization of depolymerized coals of different rank: aliphatic and aromatic-hydrocarbons Fuel 1992, 71, 19-29
31. 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. Molecular-structure of coals: a debate Fuel 1989, 68, 1091-1106
32. Fortin, F.; Rouzaud, J. N. The role of the molecular-component in coke microtexture formation Fuel 1993, 72, 245-250
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, 808-814
34. Solomon, P. R.; Fletcher, T. H.; Pugmire, R. J. Progress in coal pyrolysis Fuel 1993, 72, 587-597
35. Winans, R. E.; Melnikov, P. E.; McBeth, R. L. Characterization of coals, other kerogens, and their extracts by thermal mass spectroscopy Prepr. Pap.-Am. Chem. Soc., Div. Fuel Chem. 1992, 37, 693-698
36. Fernandez-Alos, V.; Watson, J. C.; Vander Wal, R. L.; Mathews, J. P. Soot and char molecular representations generated directly from HRTEM lattice fringe images using Fringe3D Combust. Flame 2011, 158, 1807-1813
37. Castro-Marcano, F.; Mathews, J. P. Constitution of Illinois No. 6 Argonne Premium coal: a review Energy Fuels 2011, 25, 845-853
38. Castro-Marcano, F.; Lobodinb, V.; Rodgers, R.; McKenna, A.; Marshall, A.; Mathews, J. A molecular model for Illinois No. 6 Argonne Premium coal: moving toward capturing the continuum structure Fuel 2012, 95, 35-49
39. Castro-Marcano, F.; Kamat, A. M.; Russo, M. F.; van Duin, A. C. T.; Mathews, J. P. Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field Combust. Flame 2012, 159, 1272-1285
40. 13C solid-state NMR of Argonne Premium coals Energy Fuels 1989, 3, 187-193
41. Sharma, A.; Kyotani, T.; Tomita, A. A new quantitative approach for microstructural analysis of coal char using HRTEM images Fuel 1999, 78, 1203-1212
42. Image Processing Tool Kit; Reindeer Graphics, Inc.: Asheville, NC, 2005.
43. Obeng, M.; Stock, L. M. Distribution of pendant alkyl groups in the Argonne Premium coals Energy Fuels 1996, 10, 988-995
44. Kelemen, S. R.; Kwiatek, P. J. Quantification of organic oxygen species on the surface of fresh and reacted Argonne Premium coal Energy Fuels 1995, 9, 841-848
45. Van Krevelen, D. W. Coal: Typology, Chemistry, Physics, Constitution, 3 rd ed.; Elsevier Science: New York, 1993.
46. Cai, H. Y.; Guell, A. J.; Dugwell, D. R.; Kandiyoti, R. Heteroatom distribution in pyrolysis products as a function of heating rate and pressure Fuel 1993, 72, 321-327
47. Materials Studio Software; Accelrys Inc.: San Diego, CA, 2010.
48. Chupas, P. J.; Qiu, X. Y.; Hanson, J. C.; Lee, P. L.; Grey, C. P.; Billinge, S. J. L. Rapid-acquisition pair distribution function (RA-PDF) analysis J. Appl. Crystallogr. 2003, 36, 1342-1347
49. Hammersley, A. P.; Svensson, S. O.; Hanfland, M.; Fitch, A. N.; Hausermann, D. Two-dimensional detector software: from real detector to idealised image or two-theta scan High Pressure Res. 1996, 14, 235-248
50. Hammersley, A. P. ESRF97HA02T, "FIT2D: An Introduction and Overview", 1997.
51. Qiu, X.; Thompson, J. W.; Billinge, S. J. PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data J. Appl. Crystallogr. 2004, 37, 678
52. 13C NMR Energy Fuels 1993, 7, 639-644
53. 13C NMR and FT-IR spectroscopies Energy Fuels 1992, 6, 460-468
54. Shin, S. C.; Baldwin, R. M.; Miller, R. L. Correlation of bituminous coal hydroliquefaction activation-energy with fundamental coal chemical-properties Energy Fuels 1989, 3, 193-199
55. Wertz, D. L.; Bissell, M. Relating the nonideal diffraction from the graphene layer stacking peak to the aliphatic carbon abundance in bituminous coals Energy Fuels 1994, 8, 613-617
56. Jain, S. K.; Pikunic, J. P.; Pellenq, R. J. M.; Gubbins, K. E. Effects of activation on the structure and adsorption properties of a nanoporous carbon using molecular simulation Adsorption 2005, 11, 355-360
57. Hayashi, T.; Muramatsu, H.; Kim, Y. A.; Kajitani, H.; Imai, S.; Kawakami, H.; Kobayashi, M.; Matoba, T.; Endo, M.; Dresselhaus, M. S. TEM image simulation study of small carbon nanotubes and carbon nanowire Carbon 2006, 44, 1130-1136
58. Radlinski, A. P.; Mastalerz, M.; Hinde, A. L.; Hainbuchner, A.; Rauch, H.; Baron, M.; Lin, J. S.; Fan, L.; Thiyagarajan, P. Application of SAXS and SANS in evaluation of porosity, pore size distribution and surface area of coal Int. J. Coal Geol. 2004, 59, 245-271
59. Hall, P. J.; Brown, S. D.; Calo, J. M. The pore structure of the Argonne coals as interpreted from contrast matching small angle neutron scattering Fuel 2000, 79, 1327-1332