Chinese Journal of Chemical Engineering ›› 2020, Vol. 28 ›› Issue (11): 2723-2732.doi: 10.1016/j.cjche.2020.06.024

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The application of molecular simulation in ash chemistry of coal

Xin Dai1,2, Jin Bai3, Ping Yuan4, Shiyu Du5, Dongtao Li1,2, Xiaodong Wen3, Wen Li3   

  1. 1 Beijing Key Laboratory of Green Recyclable Process for Iron & Steel Production Technology, Beijing 100043, China;
    2 Shougang Group Research Institute of Technology, Beijing 100043, China;
    3 State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China;
    4 Shanxi Research Institute for Clean Energy, Tsinghua University, Taiyuan 030032, China;
    5 Engineering Laboratory of Specialty Fibers and Nuclear Materials, Institute of Material Technologies, Ningbo Institute of Materials Technology & Engineering, Chinese Academy of Sciences, Ningbo 315000, China
  • Received:2020-05-21 Revised:2020-06-11 Online:2020-11-28 Published:2020-12-31
  • Contact: Jin Bai, Shiyu Du;
  • Supported by:
    This work was supported by National Nataral Science Foundation of China-Deutsche Forschungsgemeinschaft (Grant number 21761132032), National Key R&D Program of China (2017YFB0304300 & 2017YFB0304303), and National Key R&D Program of China (2017YFB0304000).

Abstract: One of the crucial issues in modern ash chemistry is the realization of efficient and clean coal conversion. Industrially, large-scale coal gasification technology is well known as the foundation to improve the atom economy. In practice, the coal ash fusibility is a critical factor to determine steady operation standards of the gasifier, which is also the significant criterion to coal species selection for gasification. Since coal behaviors are resultant from various evolutions in different scales, the multi-scale understanding of the ash chemistry is of significance to guide the fusibility adjustment for coal gasification. Considering important roles of molecular simulation in exploring ash chemistry, this paper reviews the recent studies and developments on modeling of molecular systems for fusibility related ash chemistry for the first time. The discussions are emphasized on those performed by quantum mechanics and molecular mechanics, the two major simulation methods for microscopic systems, which may provide various insights into fusibility mechanism. This review article is expected to present comprehensive information for recent molecular simulations of coal chemistry so that new clues to find strategies controlling the ash fusion behavior can be obtained.

Key words: Coal ash, Fusibility, Molecular simulation, Quantum mechanics, Ash fusion temperature, Viscosity