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Prediction of the surface chemistry of calcium aluminosilicate glasses

journal contribution
posted on 2023-10-16, 03:11 authored by S Miri Ramsheh, M Turchi, S Perera, AM Schade, DV Okhrimenko, SLS Stipp, M Solvang, Tiffany WalshTiffany Walsh, MP Andersson
We have used a combination of density functional theory, the implicit solvent model COSMO-RS and molecular dynamics simulations to predict the pKa of surface groups on calcium aluminosilicate glasses. We found that the average of pKa for deprotonation and protonation for silanols agrees well with the point of zero charge for pure silica materials. Similarly, the average of pKa for deprotonation and protonation for aluminols agrees well with the point of zero charge for pure alumina. We identified trends in the pKa related to the hydrogen bonding of the surface groups, as well as the influence of tri-briding oxygen defects.

History

Journal

Journal of Non-Crystalline Solids

Volume

620

Article number

122597

Pagination

122597-122597

Location

Amsterdam, The Netherlands

ISSN

0022-3093

Language

en

Publisher

Elsevier BV

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