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

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外文标题：Exploring the metallurgical coke thermal properties in viewpoint of experiment and molecular simulation

外文摘要：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 imple-mented 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 recon-struction,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.

外文关键词：

Coke modelReaxFF MDCoke solution lossCoke fracture

作者：

Zhao Lei、Qiannan Yue、Qin Pei、Ji Chen、Qiang Ling、Liu Lei、Gangli Zhu、Ping Cui

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作者单位：

Anhui Key Laboratory of Coal Clean Conversion & Utilization,School of Chemistry and Chemical Engineering,Anhui University of Technology,Ma'anshan 243002,China

School of Finance and Economics,Wanjiang University of Technology,Ma'anshan 243002,China

Shanxi Design & Research Institute of Building Materials Industry,Xi'an 710032,China

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

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关键词：

Coke model ReaxFF MD Coke solution loss Coke fracture

出版年：

2024

DOI：

10.1016/j.cjche.2024.06.029

中国化学工程学报(英文版)

中国化工学会

中国化学工程学报(英文版)

CSTPCDEI

影响因子：0.818

ISSN：1004-9541

年,卷(期)：2024.75(11)