Coal macromolecular structure models and relevant research methods
YUAN Ming1;LIN Hua-lin2;LI Ke-jian2(1.Shenhua Group Corporation Limited;
Abstract:
To better use coal,introduce the status and progress of coal chemical structure models,physical structure models and comprehensive models as well as the relevant main research methods.The solvent extraction technologies,model compounds and molecular simulation technologies support the research of coal structure models.Investigate the influence of coal structure on its reactivity,which provide reference for coal clean utilization and conversion.
Key Words: coal structure model;solvent extraction;model compound;molecular simulation
Foundation: 煤炭直接液化国家工程实验室(MZY-16)
Authors: YUAN Ming1;LIN Hua-lin2;LI Ke-jian2(1.Shenhua Group Corporation Limited;
DOI: 10.13226/j.issn.1006-6772.2013.02.010
References:
- [1]谢建林.煤孔径结构以及表面特性对煤吸附甲烷性能影响的研究[D].太原:太原理工大学,2004.
- [2]Chermin H A G,Van Krevelen D W.Chemical structureand properties of coal.XVII-A mathematical model ofcoal pyrolysis[J].Fuel,1957,36(1):85-104.
- [3]Given P H,Cronauer D C,Spackman W,et al.Dependenceof coal liquefaction behaviour on coal characteristics.2.Role of petrographic composition[J].Fuel,1975,54(1):40-49.
- [4]Wiser W H.Reported in division of fuel chemistry[J].Preprints,1975,20(1):122.
- [5]Marzec A.Towards an understanding of the coalstructure:a review[J].Fuel Processing Technology,2002,77(20):25-32.
- [6]Hirsch P B.X-ray scattering from coals[J].Proceedingsof the Royal Society(London),1954,226(1165):143-169.
- [7]Meyers R A.Coal structure[M].New York:AcademicPress,1982.
- [8]Given P H,Marzec A,Barton W A,et al.The conceptof a mobile or molecular phase within the macromo-lecular network of coal:A debate[J].Fuel,1986,65(2):155-163.
- [9]Nishioka M.The associated molecular nature ofbituminous coal[J].Fuel,1992,71(8):941-948.
- [10]华宗琪,秦志宏,陈德仁,等.煤结构及煤结构模型的研究进展[J].广州化工,2011,39(15):11-13.
- [11]秦国宗,郭绍辉,李术元.煤结构的新概念与煤成油机理的再认识[J].科学通报,1998,43(18):1912-1918.
- [12]Iwata K,Itoh H,Ouchi K,et al.Average chemical-struc-ture of mild hydrogenolysis products of coals[J].FuelProcessing Technology,1980,3(3):221-229.
- [13]Hatcher P G,Lerch H E,Verheyen V.Organic geochem-ical studies of the transformation of gymnospermousxylem during peatification and coalification to subbitmi-nous coal[J].International Journal of Coal Geology,1989,13(1):65-97.
- [14]Hatcher P G.Chemical structural models for coalifiedwood(vitrinite)in low rank coals[J].Organic Geo-chemistry,1990,16(4):959-968.
- [15]Hatcher P G,Faulon J L,Wenzel K A,et al.A structuralmodel for lignin-derived coalified vitrinite from high-vol-atile bituminous coal[J].Energy&Fuels,1992,6(6):813-820.
- [16]Mukhopadhyay P K,Hatcher P G.Composition of coal[J].Hydrocarbons from Coal:AAPG Studies inGeology,1993,38(1):79-118.
- [17]Shinn J H.From coal to single stage and two-stage prod-ucts:a reactive model of coal structure[J].Fuel,1984,63(9):1187-1196.
- [18]Nomura M,Muratani T,Murata S,et al.The chemicalstructure and thermal modification of low rank coals[J].Fuel and Energy Abstracts,1997,38(4):213.
- [19]Carlson G A.Computer simulation of the molecularstructure of bituminous coals[J].Energy&Fuels,1992,6(6):771-778.
- [20]Vu T,Yarovsky I,Chaffee A L.Molecular modeling ofwater interactions with fossil wood from Victorian browncoal[C]//Proceedings of the 12th International Confer-ence on Coal Science and Technology.Japan Okinawa-ken,2005:1-13.
- [21]Meyers R A.Coal structure[M].New York-London-Paris-Toronto:Academic Press,1982.
- [22]相建华,曾凡桂,梁虎珍,等.兖州煤大分子结构模型构建及其分子模拟[J].燃料化学学报,2011,39(7):481-488.
- [23]曾凡桂,张通,王三跃,等.煤超分子结构的概念及其研究途径与方法[J].煤炭学报,2005,30(1):85-89.
- [24]陈昌国,鲜学福.煤结构的研究及其发展[J].煤炭转化,1998,21(2):7-12.
- [25]谷红伟.神华煤及其显微组分的分子式探讨研究[J].洁净煤技术,2009,15(5):71-73.
- [26]胡新星.煤岩多孔材料的显微结构特征和吸附性能研究[D].成都:成都理工大学,2011.
- [27]侯爽.煤分子活性基团低温氧化过程研究[D].西安:西安科技大学,2007.
- [28]程君,周安宁,李建伟.煤结构研究进展[J].煤炭转化,2001,24(4):1-6.
- [29]叶翠平,冯杰,李文英.煤的溶剂抽提与抽提物性质的研究[J].煤炭转化,2002,25(3):1-5.
- [30]降文萍.煤热解动力学及其挥发分析出规律的研究[D].太原:太原理工大学,2004.
- [31]Giri C C,Sharma D K.Kinetic studies and shrinkingcore model on solvolytic extraction of coal[J].Fuel Pro-cessing Technology,2000,68(2):97-109.
- [32]孙林兵,张丽芳.煤的CS2/NMP混合溶剂抽提研究进展[J].煤炭转化,2002,25(4):1-5.转化利用《洁净煤技术》2013年第19卷第2期
- [33]陈红.微波辅助溶剂对煤抽提机制研究及煤组成结构分析[D].西安:西安科技大学,2009.
- [34]谢克昌.煤结构与反应性[M].北京:科学出版社,2002.
- [35]孙庆雷,李文,陈皓侃,等.煤显微组分分子结构模型的量子化学研究[J].燃料化学学报,2004,32(3):282-286.
- [36]朱之培,高晋生.煤化学[M].上海:上海科学技术出版社,1984.
- [37]王宝俊.煤结构与反应性的量子化学研究[D].太原:太原理工大学,2006.
- [38]杨晓林,杨惠星,韩德刚.与煤结构和煤液化有关的五个模型化合物热解反应动力学的研究[J].物理化学学报,1986,2(3):199-206.
- [39]凌开成,申峻.模型化合物在煤液化研究中的应用[J].煤炭转化,1997,20(1):27-31.
- [40]贾建波.神东煤镜质组结构模型的构建及其热解甲烷生成机理的分子模拟[D].太原:太原理工大学,2010.
- [41]Spiro C.Space-filling models for coal:a molecular de-scription of coal plasticity[J].Fuel,1981,60(12):1121-1126.
- [42]Nakamura K,Murata S,Nomura M.CAMD study of coalmodel molecules.1.Estimation of Physical density ofcoal model molecules[J].Energy&Fuels,1993,7(3):347-350.
- [43]Murata S,Nomura M,Nakamura K.CAMD study of coalmodel molecules.2.Density simulation for four Japanesecoals[J].Energy&Fuels,1993,7(4):469-472.
- [44]Dong T L,Murata S,Miura M,et al.Computer-aided mo-lecular design study of coal model molecules.3.Densitysimulation for model structures of bituminous Akabiracoal[J].Energy&Fuels,1993,7(6):1123-1127.
- [45]Jones J M,Pourkashanian M,Rena C D,et al.Modelingthe relationship of coal structure to char porosity[J].Fuel,1999,78(14):1737-1744.
- [46]赵凯荣.哈密煤惰质组结构与CH4,CO2,H2O气体间的相互作用分子模拟[D].太原:太原理工大学,2011.
- [47]曾凡桂,降文萍,谢克昌.洁净煤技术的源头创新——煤分子工程及其关键问题的进展[J].自然科学进展,2005,15(4):397-403.
- [48]王三跃,曾凡桂,田承圣,等.分子模拟在煤大分子结构演化研究中的应用及进展[J].太原理工大学学报,2004,35(5):541-544.
- [49]王三跃.褐煤结构的分子动力学模拟及量子化学研究[D].太原:太原理工大学,2004.
- [50]王宝俊,张玉贵,秦育红,等.量子化学计算方法在煤反应性研究中的应用[J].煤炭转化,2003,26(1):1-7.
- [51]陈皓侃,李保庆,李文.分子力学和分子动力学方法研究不同变质程度烟煤的分子结构[J].燃料化学学报,2000,28(5):459-462.
- [52]贾风军.煤质特性与煤直接液化关系分析[J].洁净煤技术,2008,14(6):49-50.
- [53]李刚,凌开成.煤的结构对直接液化反应性影响的分析[J].洁净煤技术,2008,14(4):35-39.
- YUAN Ming1
- LIN Hua-lin2
- LI Ke-jian2(1.Shenhua Group Corporation Limited
- Beijing 100011
- China
- 2.China Shenhua Coal to Liquid and Chemical Shanghai Research Institute
- Shanghai 201108
- China)
- YUAN Ming1
- LIN Hua-lin2
- LI Ke-jian2(1.Shenhua Group Corporation Limited
- Beijing 100011
- China
- 2.China Shenhua Coal to Liquid and Chemical Shanghai Research Institute
- Shanghai 201108
- China)