季铵盐疏水改性剂在α-石英(001)表面的吸附:密度泛函理论研究

IF 1.3 4区工程技术 Q4 CHEMISTRY, PHYSICAL

Physicochemical Problems of Mineral Processing Pub Date : 2023-08-06 DOI:10.37190/ppmp/170260

Chunfu Liu, Wei-Tong Wang, Han Wang, Chenyu Zhu, Bao Ren

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引用次数: 0

摘要

为了研究季铵盐在α-石英(001)表面的吸附机理，建立了疏水改性剂1231、1431、1631和1831的吸附模型，并利用密度泛函理论(DFT)对其进行了模拟。结果表明:季铵盐的吸附能随着碳链长度的增加而增大，在18个碳原子处吸附能达到最大值;但由于碳链偏转，1631的吸附能力较弱。基于Mulliken键族分析，试剂1831与α-石英(001)表面的相互作用较1231、1431和1631强;在吸附过程中，试剂与α-石英(001)表面发生电荷转移和静电吸引，且电荷转移程度相近。本研究强调静电吸引在吸附过程中起关键作用，周氢键起次要作用。

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Adsorption of quaternary ammonium salt hydrophobic modifiers on the α-quartz (001) surface: a density functional theory study

To investigate the adsorption mechanism of quaternary ammonium salt on the α-quartz (001) sur-face, the adsorption models of hydrophobic modifiers 1231, 1431, 1631 and 1831 were constructed and simulated using the density functional theory (DFT). Results indicate that the adsorption energy of quaternary ammonium salt increases with the increase of carbon chain length, and the adsorption energy reaches the maximum at 18 carbon atoms; however, the adsorption capacity of 1631 is weak owing to the carbon chain deflection. Based on the Mulliken bond population analysis, reagent 1831 has the strongest interaction with α-quartz (001) surface compared with 1231, 1431 and 1631; and during the adsorption process, charge transfer and electrostatic attraction occur between the reagent and α-quartz (001) surface with similar degrees of charge transfer observed. This study emphasizes that electrostatic attraction plays a key role in the adsorption process, while the week hydrogen bonding plays a secondary role.

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来源期刊

Physicochemical Problems of Mineral Processing CHEMISTRY, PHYSICAL-MINING & MINERAL PROCESSING

自引率

6.70%

发文量

期刊介绍： Physicochemical Problems of Mineral Processing is an international, open access journal which covers theoretical approaches and their practical applications in all aspects of mineral processing and extractive metallurgy. Criteria for publication in the Physicochemical Problems of Mineral Processing journal are novelty, quality and current interest. Manuscripts which only make routine use of minor extensions to well established methodologies are not appropriate for the journal. Topics of interest Analytical techniques and applied mineralogy Computer applications Comminution, classification and sorting Froth flotation Solid-liquid separation Gravity concentration Magnetic and electric separation Hydro and biohydrometallurgy Extractive metallurgy Recycling and mineral wastes Environmental aspects of mineral processing and other mineral processing related subjects.