Exploring the metallurgical coke thermal properties in viewpoint of experiment and molecular simulation

doi:10.1016/j.cjche.2024.06.029

中国化学工程学报 ›› 2024, Vol. 75 ›› Issue (11): 253-265.DOI: 10.1016/j.cjche.2024.06.029

Exploring the metallurgical coke thermal properties in viewpoint of experiment and molecular simulation

Zhao Lei¹, Qiannan Yue¹, Qin Pei², Ji Chen¹, Qiang Ling¹, Liu Lei³, Gangli Zhu⁴, Ping Cui¹

1. Anhui Key Laboratory of Coal Clean Conversion & Utilization, School of Chemistry and Chemical Engineering, Anhui University of Technology, Ma'anshan 243002, China;
2. School of Finance and Economics, Wanjiang University of Technology, Ma'anshan 243002, China;
3. Shanxi Design & Research Institute of Building Materials Industry, Xi'an 710032, China;
4. State Key Laboratory for Oxo Synthesis and Selective Oxidation, Suzhou Research Institute of LICP, Lanzhou Institute of Chemical Physics (LICP), Chinese Academy of Sciences, Lanzhou 730000, China

收稿日期:2024-03-21 修回日期:2024-05-05 接受日期:2024-06-27 出版日期:2024-11-28 发布日期:2024-08-26
通讯作者: Zhao Lei,E-mail:leizhaoahut@126.com;Ping Cui,E-mail:mhgcp@126.com
基金资助:
This work was supported by National Natural Science Foundation of China (22478004, 22078002 and 21878001), Joint Fund of the Yulin University and the Dalian National Laboratory for Clean Energy (YLU-DNL Fund 2022002), and Major Project of Philosophy and Social Science Research in Anhui Universities Supported by Department of Education Anhui Province (2023AH040333).

Exploring the metallurgical coke thermal properties in viewpoint of experiment and molecular simulation

Zhao Lei¹, Qiannan Yue¹, Qin Pei², Ji Chen¹, Qiang Ling¹, Liu Lei³, Gangli Zhu⁴, Ping Cui¹

1. Anhui Key Laboratory of Coal Clean Conversion & Utilization, School of Chemistry and Chemical Engineering, Anhui University of Technology, Ma'anshan 243002, China;
2. School of Finance and Economics, Wanjiang University of Technology, Ma'anshan 243002, China;
3. Shanxi Design & Research Institute of Building Materials Industry, Xi'an 710032, China;
4. State Key Laboratory for Oxo Synthesis and Selective Oxidation, Suzhou Research Institute of LICP, Lanzhou Institute of Chemical Physics (LICP), Chinese Academy of Sciences, Lanzhou 730000, China

Received:2024-03-21 Revised:2024-05-05 Accepted:2024-06-27 Online:2024-11-28 Published:2024-08-26
Contact: Zhao Lei,E-mail:leizhaoahut@126.com;Ping Cui,E-mail:mhgcp@126.com
Supported by:
This work was supported by National Natural Science Foundation of China (22478004, 22078002 and 21878001), Joint Fund of the Yulin University and the Dalian National Laboratory for Clean Energy (YLU-DNL Fund 2022002), and Major Project of Philosophy and Social Science Research in Anhui Universities Supported by Department of Education Anhui Province (2023AH040333).

摘要/Abstract

摘要： The Chinese standard method of GB/T 4000-2017 was unable to accurately measure the coke thermal properties in the large blast furnace. Therefore, the coke compressive strength (CCS) test at a high temperature was designed to examine the coke thermal properties. Then, the large-scale coke model (sp²C₁₇₄₂₁sp³C₆₅₇₉) was established. After, the ReaxFF molecular dynamics simulations were implemented to mimic the coke solution loss (CSL) and the CCS at the high temperature. It was found that the adsorption energy and the diffusion energy of micropores were greater than those of mesopores and macropores, indicating that the CSL reaction mainly happened in the coke micropore. It was discovered that the CSL reaction mechanism was the sp³ C oxidization mechanism with the transient state of ketene structure. And, it was detected that the CCS process was divided into the plastic deformation, the instantaneous fracture and the elastic deformation and yield, which was caused by the local reconstruction, the overall folding and the center stretching of carbon layer, respectively. By comparing simulated results with experiments, it was proved that obtained mechanisms were valid. The proposed experimental and simulated methods provided a novel method to measure and understand the coke thermal properties.

关键词: Coke model, ReaxFF MD, Coke solution loss, Coke fracture

Abstract: The Chinese standard method of GB/T 4000-2017 was unable to accurately measure the coke thermal properties in the large blast furnace. Therefore, the coke compressive strength (CCS) test at a high temperature was designed to examine the coke thermal properties. Then, the large-scale coke model (sp²C₁₇₄₂₁sp³C₆₅₇₉) was established. After, the ReaxFF molecular dynamics simulations were implemented to mimic the coke solution loss (CSL) and the CCS at the high temperature. It was found that the adsorption energy and the diffusion energy of micropores were greater than those of mesopores and macropores, indicating that the CSL reaction mainly happened in the coke micropore. It was discovered that the CSL reaction mechanism was the sp³ C oxidization mechanism with the transient state of ketene structure. And, it was detected that the CCS process was divided into the plastic deformation, the instantaneous fracture and the elastic deformation and yield, which was caused by the local reconstruction, the overall folding and the center stretching of carbon layer, respectively. By comparing simulated results with experiments, it was proved that obtained mechanisms were valid. The proposed experimental and simulated methods provided a novel method to measure and understand the coke thermal properties.

Key words: Coke model, ReaxFF MD, Coke solution loss, Coke fracture

Zhao Lei, Qiannan Yue, Qin Pei, Ji Chen, Qiang Ling, Liu Lei, Gangli Zhu, Ping Cui. Exploring the metallurgical coke thermal properties in viewpoint of experiment and molecular simulation[J]. 中国化学工程学报, 2024, 75(11): 253-265.

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Exploring the metallurgical coke thermal properties in viewpoint of experiment and molecular simulation

Exploring the metallurgical coke thermal properties in viewpoint of experiment and molecular simulation

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