Molecular dynamics simulation of oxygen diffusion in dry and water-containing brown coal

Molecular Physics

Volumn 109, Issue 19, 2011, Pages 2367-2374

  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; diffusion; moisture content; molecular dynamics

Indexed keywords

CAVITY VOLUME; COAL MATRIX; COAL OXIDATION; DIFFUSION CHARACTERISTICS; DIFFUSION PROCESS; INTERCONNECTIVITY; MOLECULAR DYNAMICS SIMULATIONS; OXYGEN DIFFUSION; TRANSPORT BEHAVIOUR; TRANSPORT PROCESS;

BINDING ENERGY; DIFFUSION; LIGNITE; MOISTURE; MOISTURE DETERMINATION; MOLECULES;

MOLECULAR DYNAMICS;

EID: 84863028565     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2011.611826     Document Type: Article

References (30)

1. S. Mitra, R. Mukhopadhyay and K.S. Chandrasekaran, Physica B 292, 29 (2000).
2. K.K. Bhattacharyya, Fuel 50, 367 (1971).
3. H. Katalambula and R. Gupta, Energy Fuels 23, 3392 (2009).
4. H. Wang, B.Z. Dlugogorski and E.M. Kennedy, Prog. Energ. Combust. 29, 487 (2003).
5. A. Hull, J.L. Lanthier and P.K. Agarwal, Fuel 76, 975 (1997).
6. D.L. Carpenter and D.G. Giddings, Fuel 43, 247 (1964).
7. E. Florez, A. Montoya, E. Chamorro and F. Mondragon, presented at 12th International Conference on Coal Science Cairns, Australia, 2003.
8. D.J. Allardice, L.M. Clemow, G. Favas, W.R. Jackson, M. Marshall and R. Sakurovs, Fuel 82, 661 (2003).
9. K. Norinaga, H. Kumagai, J.-I. Hayashi and T. Chiba, Energy Fuels 12, 1013 (1998).
10. S.C. Deevi and E.M. Suuberg, Fuel 66, 454 (1987).
11. J.C. Petit, Fuel 70, 1053 (1991).
12. A.H. Clemens and T.W. Matheson, Fuel 75, 891 (1996).
13. S. Bhat and P.K. Agarwal, Fuel 75, 1523 (1996).
14. J.P. Mathews, A.C.T. van Duin and A.L. Chaffee, Fuel Process Technol. 92, 718 (2011).
15. D.V. Niekerk and J.P. Mathews, Fuel 89, 73 (2010).
16. H. Hu, X. Li, Z. Fang, N. Wei and Q. Li, Energy 35, 2939 (2010).
17. D. Van Niekerk and J.P. Mathews, Fuel Process. Technol. 92, 729 (2011).
18. T. Vu, A. Chaffee and I. Yarovsky, Mol. Simul. 28, 981 (2002).
19. T. Vu, I. Yarovsky and A.L. Chaffee, presented at 12th International Conference on Coal Science and Technology Okinawa, Japan, 2005.
20. H. Kumagai, T. Chiba and K. Nakamura, Prepr. Pap.-Am. Chem. Soc., Div. Fuel Chem. 44, 633 (1999).
21. Z.Q. Zhang, Mol. Phys. 109, 447 (2011).
22. I. Küaots, A. Hsu and E.M. Suuberg, Proc. Combust. Inst. 31, 1897 (2007).
23. E. Salmon, F. Behar, F. Lorant, P.G. Hatcher and P.-M. Marquaire, Org. Geochem. 40, 500 (2009).
24. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola and J.R. Haak, J. Chem. Phys. 81, 3684 (1984).
25. S. Nose, Prog. Theor. Phys. Suppl. 1 (1991).
26. S. Plimpton, J. Comput. Phys. 117, 1 (1995).
27. D.J. Schaefer, D.E. Favre, M. Wilhelm, S.J. Weigel and B.F. Chmelka, J. Am. Chem. Soc. 119, 9252 (1997).
28. E.M. Suuberg, Y. Otake, Y. Yun and S.C. Deevi, Energy Fuels 7, 384 (1993).
29. Y. Tamai and H. Tanaka, Fluid Phase Equilib. 144, 441 (1998).
30. L.A. Curtiss and C.A. Melendres, J. Phys. Chem. 88, 1325 (1984).