The application of molecular simulation in ash chemistry of coal

Xin Dai; Jin Bai; Ping Yuan; Shiyu Du; Dongtao Li; Xiaodong Wen; Wen Li

doi:10.1016/j.cjche.2020.06.024

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The application of molecular simulation in ash chemistry of coal

Review | Updated：2026-01-06

- The application of molecular simulation in ash chemistry of coal
- The application of molecular simulation in ash chemistry of coal
- 中国化学工程学报（英文版） 2020年28卷第11期页码：2723-2732
- Affiliations：
  
  1. Beijing Key Laboratory of Green Recyclable Process for Iron & Steel Production Technology,Beijing,China,100043
  2. Shougang Group Research Institute of Technology,Beijing,China,100043
  3. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences,Taiyuan,China,030001
  4. Shanxi Research Institute for Clean Energy, Tsinghua University,Taiyuan,China,030032
  5. Engineering Laboratory of Specialty Fibers and Nuclear Materials, Institute of Material Technologies, Ningbo Institute of Materials Technology & Engineering, Chinese Academy of Sciences,Ningbo,China,315000
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2020.06.024
  中图分类号：
- 纸质出版：2020
- Accepted：
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Xin Dai, Jin Bai, Ping Yuan, 等. The application of molecular simulation in ash chemistry of coal[J]. 中国化学工程学报（英文版）, 2020,28(11):2723-2732.

Xin Dai, Jin Bai, Ping Yuan, Shiyu Du, Dongtao Li, Xiaodong Wen, Wen Li. The application of molecular simulation in ash chemistry of coal[J]. Chinese Journal of Chemical Engineering, 2020, 28(11): 2723-2732.
Xin Dai, Jin Bai, Ping Yuan, 等. The application of molecular simulation in ash chemistry of coal[J]. 中国化学工程学报（英文版）, 2020,28(11):2723-2732. DOI： 10.1016/j.cjche.2020.06.024.

Xin Dai, Jin Bai, Ping Yuan, Shiyu Du, Dongtao Li, Xiaodong Wen, Wen Li. The application of molecular simulation in ash chemistry of coal[J]. Chinese Journal of Chemical Engineering, 2020, 28(11): 2723-2732. DOI： 10.1016/j.cjche.2020.06.024.

摘要

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.

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