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分子模拟在磷矿浮选研究中的应用进展

张覃 李显波 卯松 章铁斌

张覃, 李显波, 卯松, 章铁斌. 分子模拟在磷矿浮选研究中的应用进展[J]. 矿业科学学报, 2023, 8(1): 102-114. doi: 10.19606/j.cnki.jmst.2023.01.010
引用本文: 张覃, 李显波, 卯松, 章铁斌. 分子模拟在磷矿浮选研究中的应用进展[J]. 矿业科学学报, 2023, 8(1): 102-114. doi: 10.19606/j.cnki.jmst.2023.01.010
Zhang Qin, Li Xianbo, Mao Song, Zhang Tiebin. Application progress of molecular simulation in phosphate ore flotation[J]. Journal of Mining Science and Technology, 2023, 8(1): 102-114. doi: 10.19606/j.cnki.jmst.2023.01.010
Citation: Zhang Qin, Li Xianbo, Mao Song, Zhang Tiebin. Application progress of molecular simulation in phosphate ore flotation[J]. Journal of Mining Science and Technology, 2023, 8(1): 102-114. doi: 10.19606/j.cnki.jmst.2023.01.010

分子模拟在磷矿浮选研究中的应用进展

doi: 10.19606/j.cnki.jmst.2023.01.010
基金项目: 

国家自然科学基金 U1812402

详细信息
    作者简介:

    张覃(1967—),女,贵州安顺人,博士,教授,博士生导师,主要从事难选矿石的选矿及资源综合利用等方面的研究工作。Tel:13985181157,E-mail:zq6736@163.com

  • 中图分类号: TD98

Application progress of molecular simulation in phosphate ore flotation

  • 摘要: 浮选是钙镁质磷矿提质降杂的主要方法,但白云石和氟磷灰石的表面物理化学性质相似,导致难以对其高效分离。随着量子化学和计算化学的发展,分子模拟为研究钙镁质磷矿中主要矿物的晶体化学性质和界面相互作用提供了新方法,逐渐成为研究钙镁质磷矿浮选的有效工具。在梳理磷矿石浮选表面物理化学性质,特别是在润湿性、电性以及吸附特性研究的基础上,总结了分子模拟方法进展及密度泛函理论和分子动力学模拟在氟磷灰石和白云石等浮选分离中的应用,包括晶体化学性质、水分子和浮选药剂在矿物表面相互作用等,并讨论分子模拟在磷矿浮选研究中的应用前景。
  • 图  1  以“flotation”and “molecular simulation”和“flotation” and “DFT”为关键词的年均发表相关论文数量

    Figure  1.  Annual average papers published with the keywords "flotation" and "molecular simulation", "flotation" and "DFT"

    图  2  氟磷灰石晶体模型及Ca1和Ca2配位模型[49]

    Figure  2.  Crystal model of fluorapatite and coordination models of Ca1 and Ca2[49]

    图  3  氟磷灰石在真空条件下生长的晶体形态[54]

    Figure  3.  Crystal morphologies of FAP bulk grow in vacuum[54]

    图  4  稀土在不同Ca位点的取代能[49, 57]

    Figure  4.  Substitution energies of rare earth atoms at different Ca sites[49, 57]

    图  5  单个水分子、单层水分子和多层水分子在氟磷灰石和白云石表面吸附[60]

    Figure  5.  Adsorption of single, single-layer and multi-layer water molecules on fluorapatite and dolomite surface[60]

    图  6  水滴在氟磷灰石、方解石和白云石表面润湿动力学[60]

    Figure  6.  Wetting kinetics of a water droplet on apatite, calcite and dolomite surfaces[60]

    图  7  乙酸、戊酸和辛酸在氟磷灰石表面的吸附构型[53]

    Figure  7.  Adsorption configuration of acetic acid, valeric acid and caprylic acid on the fluorapatite surface[53]

    图  8  水分子团簇在不同NaOL吸附层结构的磷灰石(001)面润湿性接触角MDS构型[60]

    Figure  8.  MDS results of contact angle of water droplet on apatite(001)surfaces with different structure of sodium oleate adsorption layer[60]

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出版历程
  • 收稿日期:  2022-07-30
  • 修回日期:  2022-09-20
  • 刊出日期:  2023-02-28

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