Interaction of NaOH solutions with silica surfaces

Rimsza, Jessica M.; Jones, Reese E.; Criscenti, Louise J.

doi:10.1016/j.jcis.2018.01.049

Interaction of NaOH solutions with silica surfaces

Journal Article · Tue Jan 16 00:00:00 EST 2018 · Journal of Colloid and Interface Science

DOI:https://doi.org/10.1016/j.jcis.2018.01.049· OSTI ID:1421767

Rimsza, Jessica M. ^[1]; Jones, Reese E. ^[2]; Criscenti, Louise J. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sodium adsorption on silica surfaces depends on the solution counter-ion. Here, we use NaOH solutions to investigate basic environments. Sodium adsorption on hydroxylated silica surfaces from NaOH solutions were investigated through molecular dynamics with a dissociative force field, allowing for the development of secondary molecular species. Furthermore, across the NaOH concentrations (0.01 M – 1.0 M), ~50% of the Na⁺ ions were concentrated in the surface region, developing silica surface charges between –0.01 C/m² (0.01 M NaOH) and –0.76 C/m² (1.0 M NaOH) due to surface site deprotonation. Five inner-sphere adsorption complexes were identified, including monodentate, bidentate, and tridentate configurations and two additional structures, with Na⁺ ions coordinated by bridging oxygen and hydroxyl groups or water molecules. Coordination of Na⁺ ions by bridging oxygen atoms indicates partial or complete incorporation of Na⁺ ions into the silica surface. Residence time analysis identified that Na⁺ ions coordinated by bridging oxygen atoms stayed adsorbed onto the surface four times longer than the mono/bi/tridentate species, indicating formation of relatively stable and persistent Na⁺ ion adsorption structures. Such inner-sphere complexes form only at NaOH concentrations of > 0.5 M. Na⁺ adsorption and lifetimes have implications for the stability of silica surfaces.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1421767

Alternate ID(s):: OSTI ID: 1548827

Report Number(s):: SAND--2018-1338J; 660557

Journal Information:: Journal of Colloid and Interface Science, Journal Name: Journal of Colloid and Interface Science Journal Issue: C Vol. 516; ISSN 0021-9797

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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