Constructing surface models of silicate glasses using molecular dynamics to understand the effect of pH on the hydration properties.
J Chem Phys
; 150(17): 174703, 2019 May 07.
Article
em En
| MEDLINE
| ID: mdl-31067871
ABSTRACT
In this work, we use realistic silicate glass surface models, with molecular dynamics simulations, and present an algorithm for proper atomic partial charge assignment, consistent with measurable internal dipoles. The immersion energy is calculated for different silicate glass compositions in solutions of varying pH. We use molecular dynamics to elucidate the differences in the structure of water between mono- and divalent cations. The immersion energy of the glass surface is found to increase with an increase in ionic surface density and pH. This can be attributed to the stronger interaction between water and cations, as opposed to the interactions between water and silanol groups. The developed models and methods provide new insights into the structure of glass-solution interfaces and the effect of cation surface density in common nanoscale environments.
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Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2019
Tipo de documento:
Article
País de afiliação:
Estados Unidos