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Title: Interaction of NaOH solutions with silica surfaces

Abstract

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.

Authors:
 [1];  [2];  [1]
+ Show Author Affiliations
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1421767
Alternate Identifier(s):
OSTI ID: 1548827
Report Number(s):
SAND-2018-1338J
Journal ID: ISSN 0021-9797; 660557
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Colloid and Interface Science
Additional Journal Information:
Journal Volume: 516; Journal Issue: C; Journal ID: ISSN 0021-9797
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Adsorption; Silica; Molecular simulations; NaOH; Molecular dynamics

Citation Formats

Rimsza, Jessica M., Jones, Reese E., and Criscenti, Louise J. Interaction of NaOH solutions with silica surfaces. United States: N. p., 2018. Web. doi:10.1016/j.jcis.2018.01.049.
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Rimsza, Jessica M., Jones, Reese E., & Criscenti, Louise J. Interaction of NaOH solutions with silica surfaces. United States. https://doi.org/10.1016/j.jcis.2018.01.049
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Rimsza, Jessica M., Jones, Reese E., and Criscenti, Louise J. Tue . "Interaction of NaOH solutions with silica surfaces". United States. https://doi.org/10.1016/j.jcis.2018.01.049. https://www.osti.gov/servlets/purl/1421767.
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@article{osti_1421767,
title = {Interaction of NaOH solutions with silica surfaces},
author = {Rimsza, Jessica M. and Jones, Reese E. and Criscenti, Louise J.},
abstractNote = {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.},
doi = {10.1016/j.jcis.2018.01.049},
journal = {Journal of Colloid and Interface Science},
number = C,
volume = 516,
place = {United States},
year = {Tue Jan 16 00:00:00 EST 2018},
month = {Tue Jan 16 00:00:00 EST 2018}
}
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https://doi.org/10.1016/j.jcis.2018.01.049
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Figures / Tables:

Figure 1 Figure 1: Surface charge with increasing NaOH concentration and visualization of silica surfaces in contact with 1.0M (upper left) and 0.1M (bottom right) NaOH solution. Snapshots: silica surfaces (yellow and red polyhedral) with non-bridging oxygen surface species (blue), dimensions: 98Åx98Å
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      Table 1 (p. 27)table
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