Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model

Fuel

Volumn 116, Issue , 2014, Pages 7-13

  Chen, Bo ^a   Diao, Zhi Jun ^b   Lu, Hai Yun ^c  

^a NORTHWEST UNIVERSITY   (China)

^b CHINA UNIVERSITY OF MINING AND TECHNOLOGY   (China)

^c NATIONAL INSTITUTE OF CLEAN AND LOW CARBON ENERGY   (China)

Author keywords

Lignite; Molecular dynamics; Reactive force field; ReaxFF; Spontaneous combustion

Indexed keywords

COMPLICATED REACTIONS; HYDROGEN ABSTRACTION; HYDROGEN ABSTRACTION REACTION; INITIATION REACTIONS; MOLECULAR DYNAMICS SIMULATIONS; PHENOLIC HYDROXYL GROUP; REACTIVE FORCE FIELD; REAXFF;

ABSTRACTING; CARBON DIOXIDE; COMPUTER SIMULATION; HYDROGEN; LIGNITE; MOLECULAR DYNAMICS; REACTION KINETICS;

SPONTANEOUS COMBUSTION;

EID: 84883173781     PISSN: 00162361     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fuel.2013.07.113     Document Type: Article

References (41)

1. O.I. Ogunsola, and R.J. Mikula A study of spontaneous combustion characteristics of Nigerian coals Fuel 70 1991 258 261
2. A. Arisoy, and F. Akgün Modelling of spontaneous combustion of coal with moisture content included Fuel 73 1994 281 286
3. A. Küçük, Y. KadIoǧlu, and M.Ş. Gülaboǧlu A study of spontaneous combustion characteristics of a turkish lignite: particle size, moisture of coal, humidity of air Combust Flame 133 2003 255 261
4. P.G. Hatcher, I.A. Breger, N. Szeverenyi, and G.E. Maciel Nuclear magnetic resonance studies of ancient buried wood-II. Observations on the origin of coal from lignite to bituminous coal Org Geochem 4 1982 9 18
5. J.P. Ralph, and D.E.A. Catcheside Action of aerobic microorganisms on the macromolecular fraction of lignite Fuel 72 1993 1679 1686
6. A.C.T. van Duin, S. Dasgupta, F. Lorant, and W.A. Goddard III ReaxFF: a reactive force field for hydrocarbons J Phys Chem A 105 2001 9396 9409
7. K. Chenoweth, A.C.T. van Duin, and W.A. Goddard III ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation J Phys Chem A 112 2008 1040 1053
8. A.M. Kamat, A.C.T. van Duin, and A. Yakovlev Molecular dynamics simulations of laser-induced incandescence of soot using an extended ReaxFF reactive force field J Phys Chem A 114 2010 12561 12572
9. E. Salmon, A.C.T. van Duin, F. Lorant, P.M. Marquaire, and W.A. Goddard III Early maturation processes in coal. Part 2: reactive dynamics simulations using the ReaxFF reactive force field on Morwell Brown coal structures Org Geochem 40 2009 1195 1209
10. E. Salmon, A.C.T. van Duin, F. Lorant, P.-M. Marquaire, and W.A. Goddard III Thermal decomposition process in algaenan of Botryococcus braunii race L. Part 2: molecular dynamics simulations using the ReaxFF reactive force field Org Geochem 40 2009 416 427
11. G. Yan, Z. Zhang, and K. Yan Reactive molecular dynamics simulations of the initial stage of brown coal oxidation at high temperatures Mol Phys 111 2012 147 156
12. B. Chen, X.Y. Wei, Z.S. Yang, C. Liu, X. Fan, and Y. Qing ReaxFF reactive force field for molecular dynamics simulations of lignite depolymerization in supercritical methanol with lignite-related model compounds Energ Fuel 26 2012 984 989
13. A. Strachan, A.C.T. van Duin, D. Chakraborty, S. Dasgupta, and W.A. Goddard III Shock waves in high-energy materials: the initial chemical events in nitramine RDX Phys Rev Lett 91 2003 098301
14. A. Strachan, E.M. Kober, A.C.T. van Duin, J. Oxgaard, and W.A. Goddard III Thermal decomposition of RDX from reactive molecular dynamics J Chem Phys 122 2005 054502
15. A.C.T. van Duin, Y. Zeiri, F. Dubnikova, R. Kosloff, and W.A. Goddard III Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide J Am Chem Soc 127 2005 11053 11062
16. K. Chenoweth, A.C.T. van Duin, S. Dasgupta, and W.A. Goddard III Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel J Phys Chem A 113 2009 1740 1746
17. P.G. Hatcher Chemical structural models for coalified wood (vitrinite) in low rank coal Org Geochem 16 1990 959 968
18. M.R. Weismiller, A.C.T. van Duin, J. Lee, and R.A. Yetter ReaxFF reactive force field development and applications for molecular dynamics simulations of ammonia borane dehydrogenation and combustion J Phys Chem A 114 2010 5485 5492
19. L.Z. Zhang, A.C.T. van Duin, S.V. Zybin, and W.A. Goddard III Thermal decomposition of hydrazines from reactive dynamics using the ReaxFF reactive force field J Phys Chem B 113 2009 10770 10778
20. L.Z. Zhang, S.V. Zybin, A.C.T. van Duin, S. Dasgupta, W.A. Goddard III, and E.M. Kober Carbon cluster formation during thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-triamino-2,4,6- trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations J Phys Chem A 113 2009 10619 10640
21. J.E. Mueller, A.C.T. van Duin, and W.A. Goddard III Application of the ReaxFF reactive force field to reactive dynamics of hydrocarbon chemisorption and decomposition J Phys Chem C 114 2010 5675 5685
22. J.E. Mueller, A.C.T. van Duin, and W.A. Goddard III Development and validation of ReaxFF reactive force field for hydrocarbon chemistry catalyzed by nickel J Phys Chem C 114 2010 4939 4949
23. M. Siskin, and T. Aczel Pyrolysis studies on the structure of ethers and phenols in coal Fuel 62 1983 1321 1326
24. D.F. McMillen, R. Malhotra, and S.E. Nigenda The case for induced bond scission during coal pyrolysis Fuel 68 1989 380 386
25. A. Vuori Pyrolysis studies of some simple coal related aromatic methyl ethers Fuel 65 1986 1575 1583
26. G.C. Yan, Z.Q. Zhang, and K.F. Yan Reactive molecular dynamics simulations of the initial stage of brown coal oxidation at high temperatures Mol Phys 111 2013 147 156
27. 2 radicals over West Africa Atmos Chem Phys 10 2010 8783 8801
28. 2 concentrations in the Pearl River Delta 2006: a missing OH source in a VOC rich atmosphere Atmos Chem Phys 12 2012 1541 1569
29. Z.H. Li, Y.L. Wang, N. Song, Y.L. Yang, and Y.J. Yang Experiment study of model compound oxidation on spontaneous combustion of coal Proc Earth Planet Sci 1 2009 123 129
30. J.D.N. Pone, K.A.A. Hein, G.B. Stracher, H.J. Annegarn, R.B. Finkleman, and D.R. Blake The spontaneous combustion of coal and its by-products in the Witbank and Sasolburg coalfields of South Africa Int J Coal Geol 72 2007 124 140
31. D.E. Jiang, A.C.T. van Duin, W.A. Goddard III, and S. Dai Simulating the initial stage of phenolic resin carbonization via the ReaxFF reactive force field J Phys Chem A 113 2009 6891 6894
32. 5 O 4: ab initio quantum chemical calculations Russ Chem B 58 2009 489 492
33. 4 radicals Phys Chem Chem Phys 9 2007 5865 5873
34. Z.J. Diao, Y.M. Zhao, B. Chen, and C.L. Duan Thermal decomposition of epoxy resin contained in printed circuit boards from reactive dynamics using the ReaxFF reactive force field Acta Chim Sinica 70 2012 2037 2044
35. 2 additive on hydrogen ignition and combustion in a supersonic air flow Combust Explos Shock Waves 33 1997 301 305
36. J.F. Griffiths, K.J. Hughes, and R. Porter The role and rate of hydrogen peroxide decomposition during hydrocarbon two-stage autoignition Proc Combust Inst 30 2005 1083 1091
37. F. Cacace, G. De Petris, F. Pepi, and A. Troiani Experimental detection of hydrogen trioxide Science 285 1999 81 82
38. K. Suma, Y. Sumiyoshi, and Y. Endo The rotational spectrum and structure of the HOOO radical Science 308 2005 1885 1886
39. M.C. McCarthy, V. Lattanzi, D. Kokkin, O. Martinez Jr., and J.F. Stanton On the molecular structure of HOOO J Chem Phys 136 2012 034303
40. 3 radicals in water ice J Phys Chem A 110 2006 7985 7988
41. Y.R. Luo Handbook of bond dissociation energies in organic compounds 2003 CRC