Construction of macromolecular model for Ningdong coal and simulation of gasification reaction

Zhang Longge; Zhang Xuelan; Li Ping; Zhang Yiran; Wang Jiancheng; Wang Xingjun

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Construction of macromolecular model for Ningdong coal and simulation of gasification reaction

Updated：2026-05-14

- Construction of macromolecular model for Ningdong coal and simulation of gasification reaction
- Chinese Journal of Chemical Engineering Vol. 90, Issue 2, Pages: 380-389(2026)
- Affiliations：
  
  State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China
  State Key Laboratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan 030024, China
  Key Laboratory of Coal Gasification and Energy Chemical Engineering of Ministry of Education, East China University of Science and Technology, Shanghai 200237, China
- Author bio：
  
  Corresponding author. E-mail address: liping@nxu.edu.cn (P. Li).
- Funds：
- DOI：
  CLC：
- Received：25 December 2024，
  
  Revised：2025-03-07，
  
  Accepted：06 May 2025，
  
  Online First：26 February 2025，
  
  Published：2026-02
- Accepted：
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Zhang Longge, Zhang Xuelan, Li Ping, et al. Construction of macromolecular model for Ningdong coal and simulation of gasification reaction[J]. Chinese Journal of Chemical Engineering, 2026, 90(2): 380-389.
DOI：

Zhang Longge, Zhang Xuelan, Li Ping, et al. Construction of macromolecular model for Ningdong coal and simulation of gasification reaction[J]. Chinese Journal of Chemical Engineering, 2026, 90(2): 380-389. DOI：

摘要

Abstract

Understanding the structure of coal is helpful to understand the diverse reactivity of coal at a molecular scale and offer support for clean and effective utilization of coal. The physical properties of a typical coal from east of Ningxia were characterized by some analysis methods such as elemental analysis

FT-IR

XPS

and

C NMR. And the key parameters of the microstructure of the coal sample were obtained such as the type

valence and chemical bond and so on. The molecular composition of coal has been established asC

202

153

and a three-dimensional representation of its molecular structure was created. The molecular dynamics approach utilizing reactive force fields was employed to model the process of coal gasification. The influence of reaction force fields and temperature on coal gasification process was investigated

and the main small molecule products in different atmospheres were tracked. It was indicated that the consumption and consumption rate of raw coal and the production of primary products increased with increasing of the temperature. All carbon elements in coal were converted into fragments with less than three carbon atoms at the H

O atmosphere and 3500 - 4000K

and the C

content can reach 97.73% at 4000K. It was proved indirectly that the gasification reaction process had been completed. In mixed atmospheres

the gasification condition closest to industrial scenarios was 500H

O + 1500CO

yielding a CO/H

ratio of 3.52

matching actual outcomes. Molecular dynamics simulation of gasification process based on coal macromolecules is conducive to reveal gasification reaction mechanism.

关键词

Keywords

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