Alkanolysis simulation of lignite-related model compounds using density functional theory

Fuel

Volumn 120, Issue , 2014, Pages 158-162

  Li, Zhan Ku ^a   Zong, Zhi Min ^a   Yan, Hong Lei ^a   Wang, Yu Gao ^a   Wei, Xian Yong ^a   Shi, Da Ling ^a   Zhao, Yun Peng ^a   Zhao, Chang Lin ^a   Yang, Zhu Sheng ^a   Fan, Xing ^a  

^a CHINA UNIVERSITY OF MINING AND TECHNOLOGY   (China)

Author keywords

Alkanolysis simulation; Lignite related model compounds; Oxygen containing bridged bond

Indexed keywords

ALKANOLYSIS SIMULATION; BOND ORDERING; CARBON ATOMS; HYDROGEN TRANSFER; MODEL COMPOUND; NUCLEOPHILIC ATTACK; THEORETICAL SIMULATION; TRANSITION STATE;

ACTIVATION ENERGY; ATOMS; DENSITY FUNCTIONAL THEORY; LIGNITE; OXYGEN; RATE CONSTANTS;

COMPUTER SIMULATION;

EID: 84891515520     PISSN: 00162361     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fuel.2013.12.009     Document Type: Article

References (31)

1. Z.G. Xu, and M.H. Du New coal chemical industry and its development in our country Coal Chem Ind 6 2003 4 8
2. P.N. Kuznetsov, V.I. Sharypov, and N.G. Beregovtsova Kinetics and isotope effect of brown coal liquefaction in ethanol React Kinet Catal Lett 40 1 1989 59 64
3. Z.P. Lei, M.X. Liu, L.J. Gao, H.F. Shui, Z.C. Wang, and S.B. Ren Liquefaction of Shengli lignite with methanol and CaO under low pressure Energy 36 5 2011 3058 3062
4. Z.P. Lei, M.X. Liu, H.F. Shui, Z.C. Wang, and X.Y. Wei Study on the liquefaction of Shengli lignite with NaOH/methanol Fuel Process Technol 91 7 2010 783 788
5. P.N. Kuznetsov, V.I. Sharypov, A.I. Rubaylo, and E.D. Korniyets Study of Kansk-Atchinsk lignite liquefaction in lower aliphatic alcohols using flow periodical function Fuel 67 12 1988 1685 1690
6. B. Chen, X.Y. Wei, Z.M. Zong, Z.S. Yang, Y. Qing, and C. Liu Difference in chemical composition of supercritical methanolysis products between two lignites Appl Energy 88 12 2011 4570 4576
7. D.S. Ross, and E.J. Blessing Alcohols as H-donor media in coal conversion. 2. Base-promoted H-donation to coal by methyl alcohol Fuel 58 6 1979 438 442
8. D.S. Ross, and E.J. Blessing Alcohols as H-donor media in coal conversion. 1. Base-promoted H-donation to coal by isopropyl alcohol Fuel 58 6 1979 433 437
9. M. Makabe, and K. Ouchi Reaction conditions and mechanism of coal liquefaction with ethanol treatment J Chem Soc Jpn, Chem Ind Chem 6 8 1980 867 873
10. J. Bimer, and P.D. Salhut On the solubilization of coal by methanol/NaOH treatment Erdol Kohle, Erdgas Petro Chem 41 5 1988 355 356
11. P.N. Kuznetsov, N.G. Beregovtsova, and A.I. Ruhailo Study of Kansk-Achinsk lignite liquefaction using deuterated alcohol Fuel 70 4 1991 559 563
12. P.N. Kuznetsov, N.A. Belakaya, and T.A. Tomilova Peculiarities in methanol action during liquefaction of different coal type Fuel 68 12 1990 1580 1583
13. F. Mondragon, H. Itoh, and K. Ouchi Solubility increase of coal by alkylation with various alcohols Fuel 61 11 1982 1131 1134 (Pubitemid 13479544)
14. M. Shishido, T. Mashiko, and K. Arai Co-solvent effect of tetralin or ethanol on supercritical toluene extraction of coal Fuel 70 4 1991 545 549
15. H.Y. Lu, X.Y. Wei, R. Yu, Y.L. Peng, X.Z. Qi, and L.M. Qie et al. Sequential thermal dissolution of huolinguole lignite in methanol and ethanol Energy Fuels 25 6 2011 2741 2745
16. Y. Asakuma, K. Maeda, H. Kuramochi, and K. Fukui Theoretical study of the transesterification of triglycerides to biodiesel fuel Fuel 88 5 2009 786 791
17. Z.F. Geng, M.H. Zhang, and Y.Z. Yu Theoretical investigation on pyrolysis mechanism of glycerol Fuel 93 2012 92 98
18. B.J. Wang, Y.G. Zhang, Y.H. Qin, and K.C. Xie Application of quantum chemistry calculation to investigation of coal reactivity Coal Conv 26 1 2003 1 7
19. J. Feng, J. Li, and W.Y. Li Influences of chemical structure and physical properties of coal macerals on coal liquefaction by quantum chemistry calculation Fuel Process Technol 109 2013 19 26
20. Q.Y. Li, L. Wang, and Y.L. Ju Analysis of flammability limits for the liquefaction process of oxygen-bearing coal-bed methane Appl Energy 88 9 2011 2934 2939
21. C.G. Zheng, J. Liu, Z.H. Liu, M.H. Xu, and Y.H. Liu Kinetic mechanism studies on reactions of mercury and oxidizing species in coal combustion Fuel 84 10 2005 1215 1220 (Pubitemid 40467280)
22. J.P. Mathews, A.C.T. van Duin, and A.L. Chaffee The utility of coal molecular models Fuel Process Technol 92 4 2011 718 728
23. J.L. Zhang, X.X. Weng, Y. Han, W. Li, J.Y. Cheng, and Z.X. Gan et al. The effect of supercritical water on coal pyrolysis and hydrogen production: A combined ReaxFF and DFT study Fuel 108 2013 682 690
24. L.M. Wang, and A.L. Tang Oxidation mechanisms of dimethyl selenide and selenoxide in the atmosphere initiated by OH radical. A theoretical study Chem Phys 382 1-3 2011 98 103
25. 2 on nitrogen-containing molecular segment models of coal Surf Sci 616 2013 85 92
26. J. Rimarčík, V. Lukeš, E. Klein, M. Griesser, and A.M. Kelterer Theoretical study of structure and electronic properties of cyano-substituted pyrroles Chem Phys 353 1-3 2008 177 184
27. J.P. Ralph, and D.E.A. Catcheside Action of aerobic microorganisms on the macromolecular fraction of lignite Fuel 72 12 1993 1679 1686
28. P.G. Hatcher, and I.A. Breger Nuclear magnetic resonance studies of ancient buried wood - II. Observations on the origin of coal from lignite to bituminous coal Org Geochem 4 1 1982 9 18
29. E. Adler Lignin chemistry-past, present and future Wood Sci Technol 11 3 1977 169 218
30. 2 Chin J Catal 28 7 2007 641 645
31. Y. Zhao, and Z.Y. Zhang Reactivity of alcohols toward the phosphoenzyme intermediate in the protein-tyrosine phosphatase-catalyzed reaction: probing the transition state of the dephosphorylation step Biochemistry 35 36 1996 11797 11804 (Pubitemid 26303698)