基于第一性原理的石英和长石可浮性差异研究

IF 2.4 3区 化学 Q4 CHEMISTRY, PHYSICAL Chemical Physics Pub Date : 2025-04-01 Epub Date: 2025-01-17 DOI:10.1016/j.chemphys.2025.112612
Caixia Li , Yi Xu , Ruize Liu , Mingxuan Dou , Yang Bai , Zengchuan Yue , Qianyu Sun , Wanzhong Yin
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引用次数: 0

摘要

本研究首次以石英和钾长石的表面原子弛豫距离为中心,并列了它们的表面原子活性。结果表明,在石英表面,主要的吸附位置是不饱和的Si原子与悬垂的O原子配对。相反,长石表面的关键吸附点包括三配位的Al原子和悬挂的O原子。水分子在长石的Al、K和O位点上形成各种键——共价键、离子键和氢键。在石英上,水分子只与Si和O原子相互作用,每个Si原子容纳一个水分子,从而使钾长石的表面更有利于润湿——这一发现得到了接触角实验的证实。在油酸钠基质中,油酸阴离子通过氢键与石英相连,而它们通过共价键和离子键与长石表面相连,形成单组分环。
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Study of the difference in floatability between quartz and feldspar based on first principles
For the initial time, this research juxtaposes the surface atomic activities of quartz and potassium feldspar, centering on their respective surface atomic relaxation distances. Findings indicate that on quartz surfaces, the primary adsorption locales are unsaturated Si atoms paired with dangling O atoms. Conversely, the feldspar surface’s key adsorption points involve tri-coordinated Al atoms alongside hanging O atoms. Water molecules on feldspar’s Al, K, and O sites form various bonds—covalent, ionic, and hydrogen. On the quartz counterpart, water molecules exclusively interact with Si and O atoms, with each Si atom accommodating a single water molecule, thus rendering the potassium feldspar’s surface more conducive to wetting—a finding corroborated by the contact angle experiments. Within a sodium oleate matrix, oleate anions link to quartz via hydrogen bonds, whereas they attach to feldspar surfaces forming mono-component rings through both covalent and ionic bonding.
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来源期刊
Chemical Physics
Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
4.30%
发文量
278
审稿时长
39 days
期刊介绍: Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
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