Journal of Colloid and Interface Science 516 (2018) 128–137 Contents lists available at ScienceDirect Journal of Colloid and Interface Science journal homepage: www.elsevier.com/locate/jcis Regular Article a b a,⇑ J.M. Rimsza , R.E. Jones , L.J. Criscenti Geochemistry Department, Sandia National Laboratories, Albuquerque, NM 87185, USA Science-Based Material Modeling Department, Sandia National Laboratories, Livermore, CA 94551, USA graphical a bstract ar ti c l e i nf o ab stra ct Article history: Hypothesis: Sodium adsorption on silica surfaces depends on the solution counter-ion. Here, we use Received 10 November 2017 NaOH solutions to investigate basic environments. Revised 8 January 2018 Simulations: Sodium adsorption on hydroxylated silica surfaces from NaOH solutions were investigated Accepted 12 January 2018 through molecular dynamics with a dissociative force ﬁeld, allowing for the development of secondary Available online 16 January 2018 molecular species. Findings: Across the NaOH concentrations (0.01 M 1.0 M), 50% of the Na ions were concentrated in the Keywords: 2 2 surface region, developing silica surface charges between 0.01 C/m (0.01 M NaOH) and 0.76 C/m Adsorption (1.0 M NaOH) due to surface site deprotonation. Five inner-sphere adsorption complexes were identiﬁed, Silica including monodentate, bidentate, and tridentate conﬁgurations and
Journal of Colloid and Interface Science – Elsevier
Published: Apr 15, 2018
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