Molecular dynamic simulation of coal-solvent interactions in Permian-aged South African coals

Fuel Processing Technology

Volumn 92, Issue 4, 2011, Pages 729-734

  Van Niekerk, Daniel ^a   Mathews, Jonathan P ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

Coal molecular modeling; Coal structure; Coal solvent extraction; Coal solvent interactions

Indexed keywords

COAL HYDROGEN; COAL STRUCTURE; EXPERIMENTAL CONDITIONS; HYDROGEN BOND DONORS; HYDROXYL GROUPS; INERTINITE; INITIAL STAGES; MODELING AND SIMULATION; MOLECULAR DYNAMIC SIMULATIONS; N-METHYLPYRROLIDONE; NON-BONDING INTERACTIONS; NONBONDING ENERGY; PERMIAN; SIMULATION STUDIES; SOLVENT INTERACTIONS; SOLVENT MOLECULES; SOLVENT SWELLING; VAN DER WAALS INTERACTION ENERGY; VITRINITES;

BITUMINOUS COAL; COMPUTER SIMULATION; HYDROGEN; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR MODELING; SOLVENTS; SWELLING; VAN DER WAALS FORCES;

SOLVENT EXTRACTION;

EID: 79952453582     PISSN: 03783820     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fuproc.2010.08.011     Document Type: Conference Paper

References (29)

1. Y. Otake, and E.M. Suuberg Temperature dependence of solvent swelling and diffusion processes in coal Energy Fuels 11 1997 1155 1164
2. T. Aida, K. Fuku, M. Fujii, M. Yoshihara, T. Maeshima, and T.G. Squires Steric requirements for the solvent swelling of Illinois No. 6 coal Energy Fuels 5 1991 79 83
3. F.E. Ndaji, and K.M. Thomas Effect of solvent steric properties on the equilibrium swelling and kinetics of solvent swelling of coal Fuel 74 1995 842 845
4. M. Iino Network structure of coals and association behavior of coal-derived materials Fuel Process. Technol. 62 2000 89 101 (Pubitemid 30561024)
5. A. Marzec Towards an understanding of the coal structure: a review Fuel Process. Technol. 77-78 2002 25 32 (Pubitemid 34649022)
6. J.B. Milligan, K.M. Thomas, and J.C. Crelling Solvent swelling of maceral concentrates Energy Fuels 11 1997 364 371 (Pubitemid 127563680)
7. J.W. Larsen, R.A. Flowers, and P.J. Hall Structural rearrangement of strained coals Energy Fuels 11 1997 998 1002 (Pubitemid 127559192)
8. C. Chen, J. Gao, and Y. Yan Observation of the type of hydrogen bonds in coal by FTIR Energy Fuels 12 1998 446 449 (Pubitemid 128544211)
9. D. Li, W. Li, and B. Li A new hydrogen bond in coal Energy Fuels 17 2003 791 793
10. C.P. Painter, M. Sobkowiak, and J. Youtcheff FTIR study of hydrogen bonding in coal Fuel 66 1987 973 978 (Pubitemid 17614729)
11. C.P. Painter Coal solubility and swelling. 2. Effect of Hydrogen bonding on calculations of molecular weight from swelling measurements Energy Fuels 4 1990 384 393
12. K. Miura, K. Mae, S. Takebe, H. Wakiyasu, and K. Hashimoto A new method for estimating strength distribution of noncovalent bondings in coal by differential scanning calorimetry Energy Fuels 8 1994 874 880
13. C. Song, H.H. Schobert, and P.G. Hatcher Physical transitions in Pittsburgh No. 8 coal as observed by differential scanning calorimetry and solvent swelling Energy Fuels 6 1992 328 330
14. F.E. Ndaji, and K.M. Thomas The kinetics of coal solvent swelling using pyridine as solvent Fuel 72 1993 1525 1530
15. Y. Otake, and E.M. Suuberg Solvent swelling rates for low rank coals and implications regarding their structure Fuel 77 1997 901 904 (Pubitemid 128393641)
16. M. Miyake, and L.M. Stock Coal solubilization. Factors governing successful solubilization through C-alkylation Energy Fuels 2 1988 815 818
17. P.H. Given, A. Marzec, W.A. Barton, L.J. Lynch, and B.C. Gerstein The concept of a mobile or molecular phase within the macromolecular network of coal: a debate Fuel 65 1986 155 163 (Pubitemid 16476180)
18. W.H. Wiser, Conversion of bituminous coals to liquids and gases, NATO ASI Series C 983 124:325
19. P.R. Solomon, Coal structure and thermal decomposition, Washington D.C.: ACS Symposium Series No. 169, p61
20. J.H. Shinn From coal to single-stage and two-stage products: a reactive model of coal structure Fuel 63 1984 1187 1196
21. G.A. Carlson Computer simulation of the molecular structure of bituminous coal Energy Fuels 6 1992 771 778 (Pubitemid 23587699)
22. T. Takanohashi, K. Nakamura, and M. Iino Computer simulation of methanol swelling of coal molecules Energy Fuels 13 1999 922 926
23. T. Takanohashi, K. Nakamura, Y. Terao, and M. Iino Computer simulation of solvent swelling of coal molecules: effect of different solvents Energy Fuels 14 2000 393 399 (Pubitemid 30572245)
24. D. Van Niekerk, and J.P. Mathews Molecular representations of Permian-aged vitrinite-rich and inertinite-rich South African coals Fuel 89 2010 73 82
25. D. Van Niekerk, R.J. Pugmire, M.S. Solum, and J.P. Mathews Structural characterization of vitrinite-rich and inertinite-rich Permian-aged South African bituminous coals Int. J. Coal Geol. 76 2008 290 300
26. S.L. Mayo, B.D. Olafson, and W.A. Goddard III DREIDING: a generic force field for molecular simulations J. Phys. Chem. 94 1990 8897 8909
27. D. Van Niekerk, P. Halleck, and J.P. Mathews Solvent swelling behavior of Permian-aged South African vitrinite-rich and inertinite-rich coals Fuel 89 2010 19 25
28. A.R. Leach Molecular modelling: Principles and applications, Harlow: Pearson Education Limited 2001
29. C. Chen, J. Gao, and Y. Yan Role of noncovalent bonding in swelling of coal Energy Fuels 12 1998 1328 1334 (Pubitemid 128545509)