Electrokinetic comparison of CaF2 and AgCl from a MDS perspective

Liu, Weiping; Miller, Jan D.; Sun, Wei; Hu, Yuehua

doi:10.1016/j.mineng.2023.108118

Electrokinetic comparison of CaF₂ and AgCl from a MDS perspective

Journal Article · Thu May 11 00:00:00 EDT 2023 · Minerals Engineering

DOI:https://doi.org/10.1016/j.mineng.2023.108118· OSTI ID:2417864

Liu, Weiping ^[1]; Miller, Jan D. ^[2]; Sun, Wei ^[3]; Hu, Yuehua ^[3]

Central South University, Changsha (China); OSTI
Central South University, Changsha (China); Univ. of Utah, Salt Lake City, UT (United States)
Central South University, Changsha (China)

CaF₂ has limited electrokinetic sensitivity to fluoride ions in solution and the positive CaF₂ surface charge is not reversed at high fluoride ion concentration. Similar insensitivity of surface charge to high fluoride ion concentration has been observed for other alkali and alkaline earth fluoride salts. On the contrary, chloride ions act as potential determining ions for AgCl and reverse the surface charge, as expected. FTIR-IRS results indicate that the AgCl/water interface has a water structure-breaking tendency, whereas the CaF₂/water interface has a structure-making tendency. Here, it is speculated that the strong hydrogen bonding between fluoride ions and water prevents the accommodation of excess fluoride ions at surface lattice sites of fluorite, and therefore explains the low sensitivity of the fluorite surface charge sign and magnitude to fluoride ion concentration. However, this speculation has not been examined at the molecular level and is evaluated by molecular dynamics simulations (MDS) in the research presented in this paper. Higher hydrogen bond density at the CaF₂ mineral/water interface confirms that the water structure has stronger hydrogen bonding at both the CaF₂ mineral surface and with the F^- ion in solution. In this way, the interaction of the F^- ion with the CaF₂ surface is inhibited.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Utah, Salt Lake City, UT (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: FG03-93ER14315

OSTI ID:: 2417864

Alternate ID(s):: OSTI ID: 1988699

Journal Information:: Minerals Engineering, Journal Name: Minerals Engineering Journal Issue: C Vol. 199; ISSN 0892-6875

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Electrokinetic comparison of CaF2 and AgCl from a MDS perspective

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Electrokinetic comparison of CaF₂ and AgCl from a MDS perspective