%0 Journal Article %T Behaviors of sodium and calcium ions at the borosilicate glass–water interface: Gaining new insights through an ab initio molecular dynamics study %+ Laboratoire Structure et Dynamique par Résonance Magnétique (LCF) (LSDRM) %+ Département de recherche sur les Procédés et Matériaux pour les Environnements complexes (DPME) %A Jabraoui, Hicham %A Charpentier, Thibault %A Gin, Stephane %A Delaye, Jean-Marc %A Pollet, Rodolphe %Z Programmes Transversaux de Compétences “Simulation Numérique” (ALTERVER) of the French Alternative Energies and Atomic Energy Commission (CEA) %Z HPC/AI resources of TGCC under Allocation No. 2021-A0100810825 made by GENCI %< avec comité de lecture %@ 0021-9606 %J Journal of Chemical Physics %I American Institute of Physics %V 156 %N 13 %P 134501 %8 2022-04-07 %D 2022 %R 10.1063/5.0087390 %Z Chemical Sciences/Material chemistryJournal articles %X 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. %G English %2 https://cea.hal.science/cea-03627667/document %2 https://cea.hal.science/cea-03627667/file/Jabraoui_JCP2022_V0.pdf %L cea-03627667 %U https://cea.hal.science/cea-03627667 %~ CEA %~ CNRS %~ PUBNIMBE %~ DEN %~ INC-CNRS %~ IRAMIS-NIMBE %~ CEA-UPSAY %~ UNIV-PARIS-SACLAY %~ DEN-MARCO %~ UNIVERSITE-PARIS-SACLAY %~ GS-ENGINEERING %~ IRAMIS %~ GS-CHIMIE %~ GS-PHYSIQUE %~ INSTITUT-SCIENCES-LUMIERE %~ DE2D