Skip to Main content Skip to Navigation
Journal articles

Behaviors of sodium and calcium ions at the borosilicate glass–water interface: Gaining new insights through an ab initio molecular dynamics study

Abstract : We study reactivity and leaching at the calcium sodium borosilicate (CNBS)–water interface by means of a Car–Parrinello ab initio molecular dynamics simulation over a simulation time of 100 ps. With an emphasis on the comparison between the behaviors of Ca$^{2+}$ and Na$^+$ cations at the CNBS glass–water interface, different mechanism events during the trajectory are revealed, discussed, and correlated with other density functional theory calculations. We show that Na$^+$ ions can be released in solution, while Ca$^{2+}$ cannot leave the surface of CNBS glass. This release is correlated with the vacancy energy of Ca$^{2+}$ and Na$^+$ cations. Here, we found that the CNBS structure with the Na$^+$ cation vacancy is energetically more favorable than the structure with the Ca$^{2+}$ cation vacancy. The calcium adsorption site has been shown to have a greater affinity for water than can be found in the case of the sodium site, demonstrating that affinity may not be considered a major factor controlling the release of cations from the glass to the solution.
Document type :
Journal articles
Complete list of metadata

https://hal-cea.archives-ouvertes.fr/cea-03627667
Contributor : Serge Palacin Connect in order to contact the contributor
Submitted on : Friday, April 1, 2022 - 2:11:40 PM
Last modification on : Saturday, April 2, 2022 - 3:39:37 AM
Long-term archiving on: : Saturday, July 2, 2022 - 6:46:09 PM

File

Jabraoui_JCP2022_V0.pdf
Files produced by the author(s)

Identifiers

Citation

Hicham Jabraoui, Thibault Charpentier, Stephane Gin, Jean-Marc Delaye, Rodolphe Pollet. Behaviors of sodium and calcium ions at the borosilicate glass–water interface: Gaining new insights through an ab initio molecular dynamics study. Journal of Chemical Physics, American Institute of Physics, 2022, 156 (13), pp.134501. ⟨10.1063/5.0087390⟩. ⟨cea-03627667⟩

Share

Metrics

Record views

39

Files downloads

29