Construction of macromolecular structural model of anthracite from Chengzhuang coal mine and its molecular simulation

XIANG Jian-hua; ZENG Fan-gui; LI Bin; ZHANG Li; LI Mei-fen; LIANG Hu-zhen

Volume 41 Issue 04

Apr. 2013

Turn off MathJax

Article Contents

Article Navigation > Journal of Fuel Chemistry and Technology > 2013 > 41(04): 391-399

XIANG Jian-hua, ZENG Fan-gui, LI Bin, ZHANG Li, LI Mei-fen, LIANG Hu-zhen. Construction of macromolecular structural model of anthracite from Chengzhuang coal mine and its molecular simulation[J]. Journal of Fuel Chemistry and Technology, 2013, 41(04): 391-399.

Citation:

XIANG Jian-hua, ZENG Fan-gui, LI Bin, ZHANG Li, LI Mei-fen, LIANG Hu-zhen. Construction of macromolecular structural model of anthracite from Chengzhuang coal mine and its molecular simulation[J]. Journal of Fuel Chemistry and Technology, 2013, 41(04): 391-399.

Citation:

XIANG Jian-hua, ZENG Fan-gui, LI Bin, ZHANG Li, LI Mei-fen, LIANG Hu-zhen. Construction of macromolecular structural model of anthracite from Chengzhuang coal mine and its molecular simulation[J]. Journal of Fuel Chemistry and Technology, 2013, 41(04): 391-399.

PDF( 1597 KB)

Construction of macromolecular structural model of anthracite from Chengzhuang coal mine and its molecular simulation

Key Laboratory of Coal Science & Technology, Ministry of Education & Shanxi Province, Department of Earth Science & Engineering, Taiyuan University of Technology, Taiyuan 030024, China

Received Date: 2012-11-22
Rev Recd Date: 2013-02-04
Publish Date: 2013-04-30

Abstract

Abstract

The macromolecular structure model of Chengzhuang coal was constructed based on the results of proximate and ultimate analysis, ¹³C-NMR spectrum and XPS spectrum. In the model the numbers of rings in polycyclic aromatic hydrocarbon were distributed between 1 and 5. The aliphatic C atoms existed in the forms of -CH₃,-CH₂- and cycloalkanes. 9 atoms of O were in the form of C=O, while one in the form of -OH and another one in the form of -O-. 2 atoms of N were in pyrrole, while S atom did not appear in the model because its concentration was lower than 1%. Molecular mechanics (MM) and molecular dynamics (MD) was adopted to simulate the energy-minimum conformation of the model and the results showed that the aromatic layers tended to be parallel by intramolecular or intermolecular π-π interaction and the latter should be one of the main contributors for the short-range ordering of high-rank coal structure. The van der waals energy and hydrogen bond energy contributed to the energy-minimum conformation.
- anthracite from Chengzhuang,
- macromolecular structural model,
- molecular mechanics,
- molecular dynamics,
- energy-minimum conformation

FullText(HTML)

References(36)

References

秦勇. 中国煤层气地质研究进展与述评[J]. 高校地质学报, 2003, 9(3): 339-358. (QIN Yong. Advances and reviews on research of coalbed gas geology in China[J]. Geological of China University, 2003, 9(3): 339-358.)

WHITE C M, SMITH D H, JONES K L, GOODMAN A L, JIKICH S A, LACOUNT R B, DUBOSE S B, OZDEMIR E, MORSI B I, SCHROEDER K T. Sequestration of carbon dioxide in coal with enhanced coalbed methane recovery: A review[J]. Energy Fuels, 2005, 19(3): 659-724.

QIN Yong. Mechanism of CO₂ enhanced CBM recovery in China: A review[J]. J China Univ Min Technol, 2008, 18(3): 406-412.

MATHEWS J P, VAN DUIN A T, CHAFFEE A L. The utility of coal molecular models[J]. Fuel Process Technol, 2011, 92(4): 718-728.

MAZUMDAR B K, CHAKRABARTTY S K, LAHIRI A. Some aspects of the constitution of coal[J]. Fuel, 1962, 41(2): 129-139.

MILLWARD G R, PITT G J. Coal and modern coal processing: an introduction[M], New York: Academic Press, 1979: 27-50.

仝晓波. 中石油向综合性能源公司挺进. 中国能源报, 2009-11-23(17). (TONG Xiao-bo. China National Petroleum is changing to a comprehensive energy company. China Energy News, 2009-11-23(17).)

彭立才, 韩德馨, 邵文斌, 刘青文. 柴达木盆地北缘侏罗系烃源岩干酪根 ¹³C核磁共振研究[J]. 石油学报, 2002, 23(2): 34-37. (PENG Li-cai, HAN De-xin, SHAO Wen-bin, LIU Qing-wen. 13-CNMR research on the Kerogens of Jurassic hydrocabon source rock in the northen edge,Qaidam basin[J]. Acta Petrolei Sinica,2002, 23(2): 34-37.)

郑昀辉, 戴中蜀. 用NMR研究低温热处理对低煤化度煤化学组成结构的影响[J]. 煤炭转化, 1997, 20(4): 54-59. (ZHENG Yun-hui, DAI Zhang-shu. Using NMR to research the influence of low temperature pyrdysis on the chemical component and struture of low rank coal[J]. Coal Conversion, 1997, 20(4): 54-59.)

TREWHELLA M J, POPLETT L J F, GRINT A. Structure of Green River oil shale kerogen determination using solid state 13C-NMR spectroscopy[J]. Fuel, 1986, 65(4): 541-546.

徐秀峰, 张蓬洲. 高分辨固体 ¹³C-NMR和XPS技术表征碳的骨架结构[J]. 煤炭转化, 1995, 18(4): 57-62. (XU Xiu-feng, ZHANG Peng-zhou. The study of carbon structure by solid-¹³C-NMR and XPS[J]. Coal Conversion, 1995, 18(4): 57-62.)

王丽, 张蓬洲, 郑敏. 用固体核磁共振和电子能谱研究我国高硫煤的结构[J]. 燃料化学学报, 1996, 24(6): 539-543. (WANG Li, ZHANG Peng-zhou, ZHENG Min. Study on structural characterization of three Chinese coals of high organic sulphur content using XPS and solid—state NMR spectroscopy[J]. Journal of Fuel Chemistry and Technology, 1996, 24(6): 539-543.)

KOZLOWSKI M. XPS study of reductively and non-reductively modified coals[J]. Fuel, 2004, 83(3): 259-265.

GRZYBEK T, PIETRZAK R, WACHOWSKA H. X-ray photoelectron spectroscopy study of oxidized coals coals with different sulphur content[J]. Fuel Process Technol, 2002, 77: 1-7

GARDNER S D, SINGAMSETTY C S K, BOOTH G L, HE Guo-ren. Surface characterization of carbon fibers using angle-resolved XPS and ISS[J]. Carbon, 1995, 33(5): 587-595.

徐秀峰, 张蓬洲. 用XPS表征氧、氮、硫元素的存在形态[J]. 煤炭转化, 1996, 19(1): 73-77. (XU Xiu-feng, ZHANG Peng-zhou. The XPS study of forms of oxygen, nitrogen and sulphur elements in gas coal[J]. Coal Conversion, 1996, 19(1): 73-77.)

罗陨飞, 李文华. 中低变质程度煤显微组分大分子结构的XRD研究[J]. 煤炭学报, 2004, 29(3): 339-341. (LUO Yun-fei, LI Wen-hua. X-ray diffraction analysis on the different macerals of several low-to-medium metamorpic grade coals[J]. Journal of China Coal Society, 2004, 29(3): 339-341.)

常海州, 蔡雪梅, 李改仙, 白官, 吕秀清. 不同还原程度煤显微组分堆垛结构表征[J]. 山西大学学报(自然科学版), 2008, 31(2): 223-227. (CHANG Hai-zhou, CAI Xue-mei, LI Gai-xian, BAI Guan, LV Xiu-qing. Characterization for the stacking structure of coal macerals with different type reductivity[J]. Journal of Shanxi University(Nat.Sci.Ed.), 2008, 31(2): 223-227.)

姜波, 秦勇, 宋党育, 王超. 高煤级构造煤的XRD结构及其构造地质意义[J].中国矿业大学学报,1998, 27(2): 115-118. (JIANG Bo, QIN Yong, SONG Dang-yu, WANG Chao. XRD structure of high rank tectonic coals and its implication to structural geology[J]. Journal of China University of mining & Technology, 1998, 27(2): 115-118.)

李小明, 曹代勇, 张守仁, 邢秀云. 不同变质类型煤的XRD结构演化特征[J]. 煤田地质与勘探, 2003, 31(6): 5-7. (LI Xiao-ming, CAO Dai-yong, ZHANG Shou-ren, XING xiu-yun. Study of the XRD parameter evolution of coal of different metamorphism types[J]. Coal Geology & Exploration, 2003, 31(6): 5-7.)

BUDINOVA T, PEYROV N, MINKOVA V. Computer programmers for radial distribution analyses of X-rays[J]. Fuel, 1998, 77(6): 577-581.

SENNECA O, SALATINO P, MASI S. Combustion rates of chars from high-volatile fuels for FBC Application[J]. Fuel, 1998, 77(12): 1483-1489.

谢克昌. 煤的结构与反应性[M]. 北京: 科学出版社, 2002: 69,88. (XIE Ke-chang. Coal structure and its reactivity [M]. Beijing: Science Press, 2002: 69,88.)

虞继顺. 煤化学[M]. 北京: 冶金工业出版社, 2003: 168. (YU Ji-shun. Coal chemistry[M]. Beijing: Metallurgical Industry Press, 2003: 168.)

周强.中国煤中硫氮的赋存状态研究[J]. 洁净煤技术, 2008, 14(1): 73-77. (ZHOU Qiang. Study on occurrence mode of sulfur and nitrogen in coal in China[J]. Clean Coal Technology, 2008, 14(1): 73-77.)

TAKANOHASHI T, KAWASHIMA H. Construction of a model structure for Upper Freeport coal using ¹³C-NMR chemical shift calculations [J]. Energy Fuels, 2002, 16(2): 379-387.

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. 太原: 太原理工大学, 2010. (JIA Jian-bo. Construction of structural model and molecular simulation of methane formation mechanism during coal pyrolysis for Shendong vitrinite. Taiyuan: Taiyuan University of Technology, 2010)

NOS S A. Unified formulation of the constant temperature molecular dynamics methods[J]. J Chem Phys, 1984, 81(1): 511-519.

TAKANOHASHI T, IINO M, NAKAMURA K. Simulation of interaction of coal associates with solvents using the molecular dynamics calculation[J]. Energy Fuels, 1998, 12(6): 1168-1173.

QUINGA E Y, LARSEN J W. Noncovalent interactions in high-rank coals[J]. Energy Fuels, 1987, 1(3): 300-304.

CARLSON G. A. Computer simulation of the molecular structure of bituminous coal[J]. Energy Fuels, 1992, 6(6): 771-778.

MARZEC A. Intermolecular interactions of aromatic hydrocarbons in carbonaceous materials a molecular and quantum mechanics [J]. Carbon, 2000, 38(3): 1863-1871.

曾凡桂, 张通, 王三跃, 谢克昌. 煤超分子结构的概念及其研究途径与方法[J]. 煤炭学报, 2004, 29(4): 443-447. (ZENG Fan-gui, ZHANG Tong, WANG San-yue, XIE Ke-chang. Concept of supramolecular structure of coal and its research approach, methodology[J]. Journal of China Coal Society, 2004, 29(4): 443-447.)

LI Z, WARD C R, GURBA L W. Occurrence of non-mineral inorganic elements in macerals of low-rank coals[J]. Int J Coal Geol, 2010, 81(4): 242-250.

马延平. 柳林3^＃煤的超分子构建及分子模拟. 太原: 太原理工大学, 2012. (MA Yan-ping. The construction of Liulin 3^＃coal super molecular and molecular simulation. Taiyuan: Taiyuan University of Technology, 2012.)

彭志龙. 金属离子在煤结构中赋存形态的分子模拟. 太原: 太原理工大学, 2012. (PENG Zhi-long. The molecular simulation of the combined forms of metal ions in coal structure. Taiyuan: Taiyuan University of Technology, 2012.)

Relative Articles

Supplements(0)

Cited By

Proportional views