Density functional theory and its application in mineral processing

HE Gui-chun; JIANG Wei; XIANG Hua-mei; QI Mei-chao; KANG Qian

doi:10.13264/j.cnki.ysjskx.2014.02.011

Volume 5 Issue 2

Apr. 2014

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Nonferrous Metals Science and Engineering > 2014 > 5(2): 62-66. > DOI: 10.13264/j.cnki.ysjskx.2014.02.011

HE Gui-chun, JIANG Wei, XIANG Hua-mei, QI Mei-chao, KANG Qian. Density functional theory and its application in mineral processing[J]. Nonferrous Metals Science and Engineering, 2014, 5(2): 62-66. DOI: 10.13264/j.cnki.ysjskx.2014.02.011

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Density functional theory and its application in mineral processing

School of Resource and Environmental Engineering,Jiangxi University of Science and Technology,Ganzhou 341000,China

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Received Date: December 25, 2013
Published Date: April 29, 2014

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The exploration to the mineral internal structure and microscopic properties becomes a reality with the development of quantum chemistry theory especially the density functional theory (DFT)being put forward and fully developed and the improvement of computing hardware.This paper introduces the DFT and elaborates its applications to the mineral surface, the mineral structure and the reagents in detail. The influence of the mineral surface microscopic properties, the mineral internal structure and the interaction relationship between reagent molecules and minerals on the microscopic properties is obtained by applying quantum chemistry calculation to the mineral surface, mineral structure and flotation reagent.DFT should be combined with specific experiment and spectroscopy methods to provide a solid and reliable theoretical basis to mineral processing.
- density functional theory,
- mineral surface,
- mineral structure,
- flotation reagent

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