文献类型：期刊文献

英文题名：Construction of macromolecular model for Ningdong coal and simulation of gasification reaction

作者：Zhang, Longge[1];Zhang, Xuelan[1];Li, Ping[1];Zhang, Yiran[1];Wang, Jiancheng[2];Wang, Xingjun[3]

机构：[1]Ningxia Univ, Coll Chem & Chem Engn, State Key Lab High Efficiency Utilizat Coal Green, Yinchuan 750021, Peoples R China;[2]Taiyuan Univ Technol, State Key Lab Clean & Efficient Coal Utilizat, Taiyuan 030024, Peoples R China;[3]East China Univ Sci & Technol, Key Lab Coal Gasificat & Energy Chem Engn, Minist Educ, Shanghai 200237, Peoples R China

年份：2025

卷号：87

起止页码：335

外文期刊名：CHINESE JOURNAL OF CHEMICAL ENGINEERING

收录：;EI(收录号：20254719552362);WOS:【SCI-EXPANDED(收录号:WOS:001689625800001)】；

基金：This work was supported by the National Natural Science Foundation of China (U21A20319) and the National Discipline Construction Project of Ningxia (NXYLXK2017A04) .

语种：英文

外文关键词：Macromolecular model of coal; Spectral simulation; Reaction molecular dynamics; Coal gasification

摘要：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 13C 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 as C202H153O38N3S2, 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 were 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 H2O atmosphere and 3500-4000 K, and the C1 content can reach 97.73% at 4000 K. It was proved indirectly that the gasification reaction process had been completed. In mixed atmospheres, the gasification condition closest to industrial scenarios was 500H2O + 1500CO2, yielding a CO/H2 ratio of 3.52, matching actual outcomes. Molecular dynamics simulation of gasification process based on coal macromolecules is conducive to reveal gasification reaction mechanism. (c) 2025 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.