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经典分子动力学模拟在矿物浮选研究中的应用

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郝海青, 李丽匣, 张晨, 袁致涛. 经典分子动力学模拟在矿物浮选研究中的应用[J]. 矿产保护与利用, 2018, (3): 9-16. doi: 10.13779/j.cnki.issn1001-0076.2018.03.002
引用本文: 郝海青, 李丽匣, 张晨, 袁致涛. 经典分子动力学模拟在矿物浮选研究中的应用[J]. 矿产保护与利用, 2018, (3): 9-16. doi: 10.13779/j.cnki.issn1001-0076.2018.03.002
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HAO Haiqing, LI Lixia, ZHANG Chen, YUAN Zhitao. Application of Classic Molecular Dynamics Simulations in Minerals Flotation[J]. Conservation and Utilization of Mineral Resources, 2018, (3): 9-16. doi: 10.13779/j.cnki.issn1001-0076.2018.03.002
Citation: HAO Haiqing, LI Lixia, ZHANG Chen, YUAN Zhitao. Application of Classic Molecular Dynamics Simulations in Minerals Flotation[J]. Conservation and Utilization of Mineral Resources, 2018, (3): 9-16. doi: 10.13779/j.cnki.issn1001-0076.2018.03.002
shu

经典分子动力学模拟在矿物浮选研究中的应用

  • 东北大学 资源与土木工程学院，辽宁 沈阳 110819

  • 基金项目:
    国家自然科学基金项目（51574061）；钒钛资源综合利用国家重点实验室开放课题基金
详细信息
    作者简介: 郝海青(1990-), 女, 博士研究生, 研究方向为微细粒矿物分选和分子模拟
    通讯作者: 李丽匣(1980-), 女, 副教授, 研究方向为矿物分选理论与技术

  • 中图分类号: TD91

Application of Classic Molecular Dynamics Simulations in Minerals Flotation

  • School of Resources and Civil Engineering, Northeastern University, Shenyang 110819, China

More Information
    Corresponding author: LI Lixia

    摘要

  • 随着矿物浮选研究的深入发展以及计算机性能的不断提升，分子动力学模拟已逐渐成为研究矿物浮选的重要手段。经典分子动力学模拟可以从分子或原子层面展示矿物界面的相互作用，从微观角度研究浮选现象，深入分析矿物表面及界面相互作用，并为浮选药剂筛选和药剂分子设计提供理论依据。其在矿物浮选研究中的应用，主要包括在矿物表面结构、矿物与药剂相互作用，以及药剂筛选和药剂分子设计研究中的应用。

    With the increasing sophistication in flotation researches and the constant development in computer technology, molecular dynamics simulation has become an important tool for mechanism exploration of flotation. The classical molecular dynamics simulation can be used to reveal the interaction at mineral interface at molecular and atomic level. The phenomenon at mineral surface and interface could be illustrated thoroughly. As a result, deep studies in mineral flotation could be realized. Moreover, classical molecular dynamics simulation can provide theoretical bases for the selection and the molecular design of the flotation reagents. The main fields where molecular dynamics simulation plays its role include: the simulations in surface structure of the mineral, the interaction between mineral and flotation reagent, as well as the screening and the molecular design of the flotation reagents.

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  • 图 1  理论方法与时间、空间尺度对应图[9]

    Figure 1. 

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    图 2  分子动力学的基本思想[9]

    Figure 2. 

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    图 3  分子力场的发展和分类[9]

    Figure 3. 

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收稿日期:  2018-04-13
刊出日期:  2018-06-25

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