Prediction of the surface chemistry of calcium aluminosilicate glasses

S. Miri Ramsheh; M. Turchi; S. Perera; A. M. Schade; D. V. Okhrimenko; S. L.S. Stipp; M. Solvang; T. R. Walsh; M. P. Andersson

doi:10.1016/j.jnoncrysol.2023.122597

Prediction of the surface chemistry of calcium aluminosilicate glasses

S. Miri Ramsheh
, M. Turchi
, S. Perera
, A. M. Schade
, D. V. Okhrimenko
, S. L.S. Stipp
, M. Solvang
, T. R. Walsh
, M. P. Andersson^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

We have used a combination of density functional theory, the implicit solvent model COSMO-RS and molecular dynamics simulations to predict the pK_a of surface groups on calcium aluminosilicate glasses. We found that the average of pK_a for deprotonation and protonation for silanols agrees well with the point of zero charge for pure silica materials. Similarly, the average of pK_a for deprotonation and protonation for aluminols agrees well with the point of zero charge for pure alumina. We identified trends in the pK_a related to the hydrogen bonding of the surface groups, as well as the influence of tri-briding oxygen defects.

Original language	English
Article number	122597
Journal	Journal of Non-Crystalline Solids
Volume	620
DOIs	https://doi.org/10.1016/j.jnoncrysol.2023.122597
State	Published - 15 Nov 2023
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2023 The Author(s)

Keywords

COSMO-RS
Density functional theory
Dissolution
Molecular dynamics
pK prediction

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Condensed Matter Physics
Materials Chemistry

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10.1016/j.jnoncrysol.2023.122597

Cite this

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title = "Prediction of the surface chemistry of calcium aluminosilicate glasses",

abstract = "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.",

keywords = "COSMO-RS, Density functional theory, Dissolution, Molecular dynamics, pK prediction",

author = "\{Miri Ramsheh\}, S. and M. Turchi and S. Perera and Schade, \{A. M.\} and Okhrimenko, \{D. V.\} and Stipp, \{S. L.S.\} and M. Solvang and Walsh, \{T. R.\} and Andersson, \{M. P.\}",

note = "Publisher Copyright: {\textcopyright} 2023 The Author(s)",

year = "2023",

month = nov,

day = "15",

doi = "10.1016/j.jnoncrysol.2023.122597",

language = "English",

volume = "620",

journal = "Journal of Non-Crystalline Solids",

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publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Prediction of the surface chemistry of calcium aluminosilicate glasses

AU - Miri Ramsheh, S.

AU - Turchi, M.

AU - Perera, S.

AU - Schade, A. M.

AU - Okhrimenko, D. V.

AU - Stipp, S. L.S.

AU - Solvang, M.

AU - Walsh, T. R.

AU - Andersson, M. P.

PY - 2023/11/15

Y1 - 2023/11/15

N2 - 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.

AB - 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.

KW - COSMO-RS

KW - Density functional theory

KW - Dissolution

KW - Molecular dynamics

KW - pK prediction

UR - https://www.scopus.com/pages/publications/85169816962

U2 - 10.1016/j.jnoncrysol.2023.122597

DO - 10.1016/j.jnoncrysol.2023.122597

M3 - Article

AN - SCOPUS:85169816962

SN - 0022-3093

VL - 620

JO - Journal of Non-Crystalline Solids

JF - Journal of Non-Crystalline Solids

M1 - 122597

ER -

Prediction of the surface chemistry of calcium aluminosilicate glasses

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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