Reactive molecular dynamics simulations of the initial stage of brown coal oxidation at high temperatures

Molecular Physics

Volumn 111, Issue 1, 2013, Pages 147-156

  Yan, Guochao ^a   Zhang, Zhiqiang ^a   Yan, Kefeng ^b,c,d  

^a TAIYUAN UNIVERSITY OF TECHNOLOGY   (China)

^b GUANGZHOU INSTITUTE OF ENERGY CONVERSION   (China)

^c INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

^d UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

brown coal; oxidation; reactive molecular dynamics

Indexed keywords

ALIPHATIC CHAINS; AROMATIC RINGS; CARBOXYL GROUPS; CHEMICAL SYSTEMS; COAL OXIDATION; HIGH TEMPERATURE; HYDROGEN ABSTRACTION REACTION; HYDROXYL GROUPS; INITIAL STAGES; METHYL GROUP; MOLECULAR DYNAMICS SIMULATIONS; OXIDATION PROCESS; OXYGENATED COMPOUNDS; PHENOLIC HYDROXYL GROUP;

CHEMICAL ANALYSIS; CHEMISORPTION; DECOMPOSITION; HYDROGEN; MOLECULAR DYNAMICS; OXIDATION; OXIDATION RESISTANCE; PHENOLS; REACTION KINETICS;

LIGNITE;

EID: 84872945674     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.708443     Document Type: Article

References (50)

1. H. Wang, B.Z. Dlugogorski and E.M. Kennedy, Prog. Energy Combust. 29, 487 (2003).
2. C.-Z. Li, Advances in the Science of Victorian Brown Coal, 1st ed. (Elsevier, Amsterdam, 2004), p. 255.
3. H. Wang, B.Z. Dlugogorski and E.M. Kennedy, Combust. Flame 134, 107 (2003).
4. S.W. Dack, M.D. Hobday, T.D. Smith and J.R. Pilbrow, Fuel 63, 39 (1984).
5. B.M. Lynch, L.-I. Lancaster and J.A. MacPhee, Fuel 66, 979 (1987).
6. C.R. Nelson, Coal Weathering: Chemical Processes and Pathways, 1st ed. (Elsevier, Amsterdam, 1989), pp. 1-32.
7. R. Liotta, G. Brons and J. Isaacs, Fuel 62, 781 (1983).
8. Z. Aizenstat, U. Green, S. Stark, C. Weidner and H. Cohen, Energy Fuels 24, 6366 (2010).
9. K. Chenoweth, A.C.T. van Duin, S. Dasgupta and W.A. Goddard Iii, J. Phys. Chem. A 113, 1740 (2009).
10. L. Liu, C. Bai, H. Sun and W.A. Goddard, J. Phys. Chem. A 115, 4941 (2011).
11. N. Lummen, Comp. Mater. Sci. 49, 243 (2010).
12. N. Lummen, Phys. Chem. Chem. Phys. 12, 7883 (2010).
13. J.P. Mathews, A.C.T. van Duin and A.L. Chaffee, Fuel Process. Technol. 92, 718 (2011).
14. B. Chen, X.-Y. Wei, Z.-S. Yang, C. Liu, X. Fan, Y. Qing and Z.-M. Zong, Energy Fuels 26, 984 (2012).
15. E. Salmon, A.C.T. van Duin, F. Lorant, P.-M. Marquaire and W.A. Goddard Iii, Org. Geochem. 40, 1195 (2009).
16. F. Castro-Marcano, A.M. Kamat, M.F. Russo, A.C.T. van Duin and J.P. Mathews, Combust. Flame 159, 1272 (2012).
17. Z. Zhang and K. Yan, Mol. Phys. 109, 2367 (2011).
18. E. Salmon, F. Behar, F. Lorant, P.G. Hatcher and P.-M. Marquaire, Org. Geochem. 40, 500 (2009).
19. K. Chenoweth, A.C.T. van Duin and W.A. Goddard, J. Phys. Chem. A 112, 1040 (2008).
20. S. Nosé, Prog. Theor. Phys. Suppl. 103, 1 (1991).
21. S. Plimpton, J. Comput. Phys. 117, 1 (1995).
22. K. Mae, H. Shindo and K. Miura, Energy Fuels 15, 611 (2001).
23. H. Wang, B.Z. Dlugogorski and E.M. Kennedy, EnergyFuels 17, 150 (2002).
24. S. Liu, Z. Zhang and H. Wang, J. Mol. Model. 18, 359 (2012).
25. U. Green, Z. Aizenshtat, J.C. Hower, R. Hatch and H. Cohen, Energy Fuels 25, 5626 (2011).
26. Wang, H, Dlugogorski, BZ, and, Kennedy, EM. 2003. Prog. Energy Combust., 29: 487 doi: 10.1016/S0360-1285(03)00042-X
27. Li, C-Z. 2004. Advances in the Science of Victorian Brown Coal, 1st, 255 Amsterdam: Elsevier.
28. Wang, H, Dlugogorski, BZ, and, Kennedy, EM. 2003. Combust. Flame, 134: 107 doi: 10.1016/S0010-2180(03)00086-5 (Pubitemid 36876127)
29. Dack, SW, Hobday, MD, Smith, TD, and, Pilbrow, JR. 1984. Fuel, 63: 39 doi: 10.1016/0016-2361(84)90252-7 (Pubitemid 14532868)
30. Lynch, BM, Lancaster, L-I, and, MacPhee, JA. 1987. Fuel, 66: 979 doi: 10.1016/0016-2361(87)90339-5 (Pubitemid 17614728)
31. Nelson, CR. 1989. Coal Weathering: Chemical Processes and Pathways, 1st, 1-32. Amsterdam: Elsevier.
32. Liotta, R, Brons, G, and, Isaacs, J. 1983. Fuel, 62: 781 doi: 10.1016/0016-2361(83)90028-5 (Pubitemid 13577080)
33. Aizenstat, Z, Green, U, Stark, S, Weidner, C, and, Cohen, H. 2010. Energy Fuels, 24: 6366 doi: 10.1021/ef100897m
34. Chenoweth, K, van Duin, ACT, Dasgupta, S, and, Goddard Iii, WA. 2009. J. Phys. Chem. A, 113: 1740 doi: 10.1021/jp8081479
35. Liu, L, Bai, C, Sun, H, and, Goddard, WA. 2011. J. Phys. Chem. A, 115: 4941 doi: 10.1021/jp110435p
36. Lummen, N. 2010. Comp. Mater. Sci., 49: 243 doi: 10.1016/j.commatsci. 2010.04.046
37. Lummen, N. 2010. Phys. Chem. Chem. Phys., 12: 7883 doi: 10.1039/c003367g
38. Mathews, JP, Duin, ACTvan, and, Chaffee, AL. 2011. Fuel Process. Technol., 92: 718 doi: 10.1016/j.fuproc.2010.05.037
39. Chen, B, Wei, X-Y, Yang, Z-S, Liu, C, Fan, X, Qing, Y, and, Zong, Z-M. 2012. Energy Fuels, 26: 984 doi: 10.1021/ef201234j
40. Salmon, E, van Duin, ACT, Lorant, F, Marquaire, P-M, and, Goddard Iii, WA. 2009. Org. Geochem., 40: 1195 doi: 10.1016/j.orggeochem.2009.09.001
41. Castro-Marcano, F, Kamat, AM, Russo, MF, van Duin, ACT, and, Mathews, JP. 2012. Combust. Flame, 159: 1272 doi: 10.1016/j.combustflame.2011.10.022
42. Zhang, Z, and, Yan, K. 2011. Mol. Phys., 109: 2367 doi: 10.1080/00268976.2011.611826
43. Salmon, E, Behar, F, Lorant, F, Hatcher, PG, and, Marquaire, P-M. 2009. Org. Geochem., 40: 500 doi: 10.1016/j.orggeochem.2009.01.004
44. Chenoweth, K, van Duin, ACT, and, Goddard, WA. 2008. J. Phys. Chem. A, 112: 1040 doi: 10.1021/jp709896w (Pubitemid 351288190)
45. Nosé, S. 1991. Prog. Theor. Phys. Suppl., 103: 1 doi: 10.1143/PTPS.103.1
46. Plimpton, S. 1995. J. Comput. Phys., 117: 1 doi: 10.1006/jcph.1995.1039
47. Mae, K, Shindo, H, and, Miura, K. 2001. Energy Fuels, 15: 611 doi: 10.1021/ef000177e (Pubitemid 33013444)
48. Wang, H, Dlugogorski, BZ, and, Kennedy, EM. 2002. Energy Fuels, 17: 150 doi: 10.1021/ef020095l
49. Liu, S, Zhang, Z, and, Wang, H. 2012. J. Mol. Model., 18: 359 doi: 10.1007/s00894-011-1077-5
50. Green, U, Aizenshtat, Z, Hower, JC, Hatch, R, and, Cohen, H. 2011. Energy Fuels, 25: 5626 doi: 10.1021/ef2012479