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基于密度泛函理论计算的混煤灰熔融特性研究

Research on the Ash Melting Characteristics of Blended Coal Based on DFT Calculations.

作者信息

Chai Yifan, Fan Yingjie, Wu Jiayi, Zhang Yunhao, Luo Guoping, Wang Yici

机构信息

School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou, Inner Mongolia Autonomous Region 014010, China.

出版信息

ACS Omega. 2021 Aug 18;6(34):22039-22046. doi: 10.1021/acsomega.1c02621. eCollection 2021 Aug 31.

DOI:10.1021/acsomega.1c02621
PMID:34497898
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8412943/
Abstract

Low-ash-melting-point bituminous coal and high-ash-melting-point anthracite coal are mixed and burned in different proportions. The ash melting characteristics of blended coal were determined experimentally. At the same time, the ash samples of bituminous coal, anthracite, and blended coal were analyzed by X-ray diffraction (XRD), and the ash melting characteristic improvement mechanism of blended coal was analyzed by quantum chemical calculations. The results show that when high-ash-melting-point anthracite is added, the ash melting characteristics of blended coal are improved, and the deformation temperature, softening temperature, hemispheric temperature, and flow temperature of the blended coal are significantly increased. The melting point of blended coal ash with a bituminous coal ratio of less than 50% can meet the requirements of blast furnace injection. The reason for the improved melting characteristics of the blended coal ash is that mullite in anthracite ash reacts with gehlenite in bituminous coal ash during the combustion process to produce anorthite.

摘要

将低灰熔点烟煤和高灰熔点无烟煤按不同比例混合燃烧,通过实验测定了混合煤灰的熔融特性。同时,采用X射线衍射(XRD)对烟煤、无烟煤及混合煤的灰样进行分析,并通过量子化学计算分析了混合煤灰熔融特性改善机理。结果表明,添加高灰熔点无烟煤可改善混合煤灰的熔融特性,混合煤的变形温度、软化温度、半球温度和流动温度显著提高。烟煤比例小于50%的混合煤灰熔点可满足高炉喷吹要求。混合煤灰熔融特性改善的原因是无烟煤灰中的莫来石与烟煤灰中的钙铝黄长石在燃烧过程中反应生成钙长石。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d4e8/8412943/10e211252198/ao1c02621_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d4e8/8412943/496a72fc5c9a/ao1c02621_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d4e8/8412943/e3db309eba7e/ao1c02621_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d4e8/8412943/5c7d3bb1817b/ao1c02621_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d4e8/8412943/7856f034de19/ao1c02621_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d4e8/8412943/10e211252198/ao1c02621_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d4e8/8412943/496a72fc5c9a/ao1c02621_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d4e8/8412943/e3db309eba7e/ao1c02621_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d4e8/8412943/5c7d3bb1817b/ao1c02621_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d4e8/8412943/7856f034de19/ao1c02621_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d4e8/8412943/10e211252198/ao1c02621_0006.jpg

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本文引用的文献

1
Influence of coal ash on potassium retention and ash melting characteristics during gasification of corn stalk coke.煤灰对玉米秸秆焦煤气化过程中钾保留和灰熔融特性的影响。
Bioresour Technol. 2018 Dec;270:416-421. doi: 10.1016/j.biortech.2018.09.053. Epub 2018 Sep 13.
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Reduced carbon emission estimates from fossil fuel combustion and cement production in China.中国化石燃料燃烧和水泥生产的碳排放量估算值降低。
Nature. 2015 Aug 20;524(7565):335-8. doi: 10.1038/nature14677.
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The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines.
利用全局和局部分子参数分析胺的气相碱度。
J Am Chem Soc. 1986 Sep 1;108(19):5708-11. doi: 10.1021/ja00279a008.