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首页> 外文期刊>Fuel >Influence of SiO2 reduction on the local structural order and fluidity of molten coke ash in the high temperature zone of a blast furnace. A molecular dynamics simulation investigation
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Influence of SiO2 reduction on the local structural order and fluidity of molten coke ash in the high temperature zone of a blast furnace. A molecular dynamics simulation investigation

机译：SiO2还原对高炉高温区熔融焦炭局部结构有序性和流动性的影响。分子动力学模拟研究

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摘要

An in-depth understanding about the transformation of molten coke ash is significant to uncover the mechanism of coke reaction at high temperature inside a blast furnace. The evolution of local structural order and fluidity of molten coke ash (SiO2-Al2O3-CaO) with the reduction of SiO2 at a fixed Al2O3/CaO ratio was investigated by means of molecular dynamics (MD) simulation. While [SA] tetrahedral was the main structural units forming Si-O network, due to the high levels of Al2O3 in coke minerals [AlO4] and a small amount of [AlO3] were the two key structural units forming the Al-O network. The effect of chemical composition on the bond length of Si-O, Al-O and Ca-O is very weak, while the coordination number of Al-O can be slightly influenced by the reduction of SiO2 due to the unstable structure of Al-centered polyhedron compared with [Sat]. The concentration of bridging oxygen decreases, while that of tricluster oxygen increases with the reduction of SiO2 from the system. Al-centered polyhedrons prefer to be connected by O triclusters, while Si-centered polyhedron favor a link by bridging oxygen. With the decrease of SiO2, more [AlO4] will change from edge-sharing to corner-sharing with similar units. The angular distribution of Si-O-Si exhibits an asymmetric shape with the average value around 151, while two peaks were observed in the Al-O-Al angular distribution because of the edge-sharing (similar to 90 degrees) and corner-sharing (similar to 122 degrees) features in Al-centered polyhedrons. With the reduction of SiO2 from the system, the diffusivity of all atoms increase considerably since the amount of strong Si-O bond decreases. Viscosity estimated from MD simulation decrease with the reduction of SiO2. The good agreement between MD simulated data and experimental data indicates that MD simulation can be adopted to estimate the property change of molten coke ash at high temperature. (C) 2016 Elsevier Ltd. All rights reserved.
机译：深入了解熔融焦炭灰分的转化对于揭示高炉内部高温下的焦炭反应机理具有重要意义。通过分子动力学模拟研究了固定的Al2O3 / CaO比下SiO2还原后熔融焦炭（SiO2-Al2O3-CaO）的局部结构有序性和流动性的演变。 [SA]四面体是形成Si-O网络的主要结构单元，但由于焦炭矿物[AlO4]中Al2O3含量高，而少量[AlO3]是形成Al-O网络的两个关键结构单元。化学成分对Si-O，Al-O和Ca-O键长的影响非常弱，而由于Al-的不稳定结构，SiO2的还原会稍微影响Al-O的配位数中心多面体与[星期六]比较。随着体系中SiO2的减少，桥连氧的浓度降低，而三链脲氧的浓度增加。以铝为中心的多面体更倾向于通过O三角链连接，而以硅为中心的多面体则通过桥接氧来促进连接。随着SiO2的减少，更多的[AlO4]将从具有相似单位的边共享变为边共享。 Si-O-Si的角度分布呈现不对称形状，平均值约为151，而由于边缘共享（近似90度）和角落共享，在Al-O-Al角度分布中观察到两个峰Al中心多面体中的特征（类似于122度）。随着体系中SiO2含量的减少，由于牢固的Si-O键的数量减少，所有原子的扩散率均显着增加。通过MD模拟估算的粘度随SiO2的减少而降低。 MD模拟数据与实验数据吻合良好，表明可以采用MD模拟估算高温下焦炭的性能变化。 （C）2016 Elsevier Ltd.保留所有权利。

著录项

  • 来源
    《Fuel》 |2016年第15期|561-570|共10页
  • 作者

    Li Kejiang; Bouhadja Mohammed; Khanna Rita; Zhang Jianliang; Liu Zhengjian; Zhang Yapeng; Yang Tianjun; Sahajwalla Veena; Yang Yindong; Barati Mansoor;

  • 作者单位

    Univ Sci & Technol Beijing, Sch Met & Ecol Engn, Beijing 100083, Peoples R China|Univ Toronto, Dept Mat Sci & Engn, Toronto, ON M5S 3E4, Canada;

    Univ Kwazulu Natal, Sch Hlth Sci, ZA-4001 Durban, South Africa;

    Univ New South Wales, Sch Mat Sci & Engn, Ctr Sustainable Mat Res & Technol SMaRT, Sydney, NSW 2052, Australia;

    Univ Sci & Technol Beijing, Sch Met & Ecol Engn, Beijing 100083, Peoples R China;

    Univ Sci & Technol Beijing, Sch Met & Ecol Engn, Beijing 100083, Peoples R China;

    Univ Sci & Technol Beijing, Sch Met & Ecol Engn, Beijing 100083, Peoples R China;

    Univ Sci & Technol Beijing, Sch Met & Ecol Engn, Beijing 100083, Peoples R China;

    Univ New South Wales, Sch Mat Sci & Engn, Ctr Sustainable Mat Res & Technol SMaRT, Sydney, NSW 2052, Australia;

    Univ Toronto, Dept Mat Sci & Engn, Toronto, ON M5S 3E4, Canada;

    Univ Toronto, Dept Mat Sci & Engn, Toronto, ON M5S 3E4, Canada;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Coke ash; Local structure; Transport properties; Molecular dynamics;

    机译：焦炭灰;局部结构;运输性能;分子动力学;

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