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

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

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 Ca2+ and Na+ cations at the CNBS glass-water i...

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Bibliographic Details
Main Authors: Charpentier, T. (Author), Delaye, J.-M (Author), Gin, S. (Author), Jabraoui, H. (Author), Pollet, R. (Author)
Format: Article
Language:English
Published: American Institute of Physics Inc. 2022
Subjects:
Ab initio molecular dynamics
Ab initio molecular dynamics simulation
Borosilicate glass
Calcium compounds
Calcium ions
Calculations
Cation vacancies
Density functional theory
Different mechanisms
Dynamic studies
Glass-water interface
Molecular dynamics
Positive ions
Simulation time
Sodium compounds
Sodium ions
Water interface
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