Advanced Search

Citation: LI Jun, FENG Jie, LI Wen-Ying. Thermochemical Reaction Representation of Shenfu Dongshen Inertinite and Vitrinite[J]. Acta Physico-Chimica Sinica, ;2009, 25(07): 1311-1319. doi: 10.3866/PKU.WHXB20090703 shu

Thermochemical Reaction Representation of Shenfu Dongshen Inertinite and Vitrinite

  • 1.

    Key Laboratory of Coal Science and Technology, Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, P. R. China

  • Received Date: 23 January 2009
    Available Online: 16 April 2009

  • Shenfu Dongsheng (SD) coal liquefaction is a critical part for the energy diversification strategy in China. However, because of the unique behavior of Chinese western coal macerals during the liquefaction process, no theory exists that explains the difference between Shenfu Dongsheng inertinite (SDI) and vitrinite (SDV) and Chinese eastern coal macerals. The different thermochemistry of inertinite and vitrinite cannot be explained by only considering the structure of these coals. To investigate the unique behavior of SDI and SDV in the liquefaction process a qualitative analysis of the characteristics and transformation of covalent bonds during pyrolysis of the‘average’molecular structure of a SD coal was performed using quantum chemistry, molecular mechanics and molecular dynamics. The formation of residual coal, pyrolyzed gases and tar during pyrolysis was simulated. Results showed that the activity of SDI was higher than that of SDV during cracking and initially CO2 was released without destroying the macromolecular structure. From a statistical analysis of bond order in the molecular model, the amount of broken covalent bonds in SDV was found to be far more than that found in SDI after pyrolysis. When SDI cracked further during pyrolysis, the extent of inertinite decomposition eventually reached the same level as that for vitrinite. There was a difference in pyrolysates from SDI and SDV and there were mainly aliphatic hydrocarbons and single-ring aromatic hydrocarbons for SDV while dual-ring aromatic hydrocarbons were dominant after SDI pyrolysis. Molecular fragments obtained from quantum chemical calculations were compared to thermal gravimetric analyzer-mass spectrometry (TG-MS) data and found to agree well.

  • 加载中
  • 加载中
    1. [1]

      Jia Zhou . Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment. University Chemistry, 2024, 39(3): 351-358. doi: 10.3866/PKU.DXHX202309060

    2. [2]

      Dongju Zhang ,  Rongxiu Zhu . Construction of Ideological and Political Education in Quantum Chemistry Course: Several Teaching Cases to Reveal the Universal Connection of Things. University Chemistry, 2024, 39(7): 272-277. doi: 10.3866/PKU.DXHX202311032

    3. [3]

      Guoxian Zhu ,  Jing Chen ,  Rongkai Pan . Enhancing the Teaching Quality of Atomic Structure: Insights and Strategies. University Chemistry, 2024, 39(3): 376-383. doi: 10.3866/PKU.DXHX202305027

    4. [4]

      Yang Lv ,  Yingping Jia ,  Yanhua Li ,  Hexiang Zhong ,  Xinping Wang . Integrating the Ideological Elements with the “Chemical Reaction Heat” Teaching. University Chemistry, 2024, 39(11): 44-51. doi: 10.12461/PKU.DXHX202402059

    5. [5]

      Zhuo WANG , Junshan ZHANG , Shaoyan YANG , Lingyan ZHOU , Yedi LI , Yuanpei LAN . Preparation and photocatalytic performance of CeO2-reduced graphene oxide by thermal decomposition. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1708-1718. doi: 10.11862/CJIC.20240067

    6. [6]

      Limei CHEN , Mengfei ZHAO , Lin CHEN , Ding LI , Wei LI , Weiye HAN , Hongbin WANG . Preparation and performance of paraffin/alkali modified diatomite/expanded graphite composite phase change thermal storage material. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 533-543. doi: 10.11862/CJIC.20230312

    7. [7]

      Yong Wang ,  Yingying Zhao ,  Boshun Wan . Analysis of Organic Questions in the 37th Chinese Chemistry Olympiad (Preliminary). University Chemistry, 2024, 39(11): 406-416. doi: 10.12461/PKU.DXHX202403009

    8. [8]

      Tiantian MA , Sumei LI , Chengyu ZHANG , Lu XU , Yiyan BAI , Yunlong FU , Wenjuan JI , Haiying YANG . Methyl-functionalized Cd-based metal-organic framework for highly sensitive electrochemical sensing of dopamine. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 725-735. doi: 10.11862/CJIC.20230351

    9. [9]

      Yinuo Wang ,  Siran Wang ,  Yilong Zhao ,  Dazhen Xu . Selective Synthesis of Diarylmethyl Anilines and Triarylmethanes via Multicomponent Reactions: Introduce a Comprehensive Experiment of Organic Chemistry. University Chemistry, 2024, 39(8): 324-330. doi: 10.3866/PKU.DXHX202401063

    10. [10]

      Lu XU , Chengyu ZHANG , Wenjuan JI , Haiying YANG , Yunlong FU . Zinc metal-organic framework with high-density free carboxyl oxygen functionalized pore walls for targeted electrochemical sensing of paracetamol. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 907-918. doi: 10.11862/CJIC.20230431

    11. [11]

      Jing SU , Bingrong LI , Yiyan BAI , Wenjuan JI , Haiying YANG , Zhefeng Fan . Highly sensitive electrochemical dopamine sensor based on a highly stable In-based metal-organic framework with amino-enriched pores. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1337-1346. doi: 10.11862/CJIC.20230414

    12. [12]

      Ling Zhang ,  Jing Kang . Turn Waste into Valuable: Preparation of High-Strength Water-Based Adhesives from Polymethylmethacrylate Wastes: a Comprehensive Chemical Experiments. University Chemistry, 2024, 39(2): 221-226. doi: 10.3866/PKU.DXHX202306075

    13. [13]

      Zian Lin ,  Yingxue Jin . Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry (MALDI-MS) for Disease Marker Screening and Identification: A Comprehensive Experiment Teaching Reform in Instrumental Analysis. University Chemistry, 2024, 39(11): 327-334. doi: 10.12461/PKU.DXHX202403066

    14. [14]

      Yecang Tang ,  Shan Ling ,  Zhen Fang . Exploration of a Hierarchical and Integration-Oriented Talent Training Model in the Demonstration Center for Experimental Chemistry Education. University Chemistry, 2024, 39(7): 188-192. doi: 10.12461/PKU.DXHX202405107

    15. [15]

      Shengbiao Zheng ,  Liang Li ,  Nini Zhang ,  Ruimin Bao ,  Ruizhang Hu ,  Jing Tang . Metal-Organic Framework-Derived Materials Modified Electrode for Electrochemical Sensing of Tert-Butylhydroquinone: A Recommended Comprehensive Chemistry Experiment for Translating Research Results. University Chemistry, 2024, 39(7): 345-353. doi: 10.3866/PKU.DXHX202310096

    16. [16]

      Yue Wu ,  Jun Li ,  Bo Zhang ,  Yan Yang ,  Haibo Li ,  Xian-Xi Zhang . Research on Kinetic and Thermodynamic Transformations of Organic-Inorganic Hybrid Materials for Fluorescent Anti-Counterfeiting Application information: Introducing a Comprehensive Chemistry Experiment. University Chemistry, 2024, 39(6): 390-399. doi: 10.3866/PKU.DXHX202403028

    17. [17]

      Shasha Ma ,  Zujin Yang ,  Jianyong Zhang . Facile Synthesis of FeBTC Metal-Organic Gel and Its Adsorption of Cr2O72−: A Physical Chemistry Innovation Experiment. University Chemistry, 2024, 39(8): 314-323. doi: 10.3866/PKU.DXHX202401008

    18. [18]

      Peifeng Su ,  Xin Lu . Development of Undergraduate Quantum Mechanics Module in Chemistry Department under the “Double First Class” Initiative. University Chemistry, 2024, 39(8): 99-103. doi: 10.3866/PKU.DXHX202401087

    19. [19]

      Tao Jiang ,  Yuting Wang ,  Lüjin Gao ,  Yi Zou ,  Bowen Zhu ,  Li Chen ,  Xianzeng Li . Experimental Design for the Preparation of Composite Solid Electrolytes for Application in All-Solid-State Batteries: Exploration of Comprehensive Chemistry Laboratory Teaching. University Chemistry, 2024, 39(2): 371-378. doi: 10.3866/PKU.DXHX202308057

    20. [20]

      Fuxian Wan ,  Ying Li ,  Yuanhong Zhang ,  Shuhua Zhu ,  Jing Xu ,  Yanfang Wang ,  Lili Zhang . Exploration and Practice of Teaching in Agricultural Characteristic Organic Chemistry Course. University Chemistry, 2024, 39(2): 298-306. doi: 10.3866/PKU.DXHX202308041

Get Citation
PDF
XML
Metrics
  • PDF Downloads(1536)
  • Abstract views(2808)
  • HTML views(8)

通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索
Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888
Powered By info@rhhz.net

/

DownLoad:  Full-Size Img  PowerPoint
Return