English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Interactions between negatively charged aluminosilicate species andpositively charged metal cations are critical to many important engineeringprocesses and applications, including sustainable cements and aluminosilicateglasses. In an effort to probe these interactions, here we have calculated thepair-wise interaction energies (i.e., binding energies) between aluminosilicatedimer/trimer and 17 different metal cations using a density functional theory(DFT) approach. Analysis of the DFT-optimized structural representations forthe clusters (dimer/trimer + cation) shows that their structural attributes(e.g., interatomic distances) are generally consistent with literatureobservations on aluminosilicate glasses. The DFT-derived binding energies areseen to vary considerably depending on the type of cations (i.e., charge andionic radii) and aluminosilicate species (i.e., dimer or trimer). A survey ofthe literature reveals that the difference in the calculated binding energiesbetween different cations can be used to explain many literature observationson the impact of cations on materials properties (e.g., glass corrosion,mineral dissolution, and ionic transport). Analysis of all the DFT-derivedbinding energies reveals that the correlation between these energy values andthe ionic potential and field strength of the cations are well captured by 2ndorder polynomial functions (R2 values of 0.99-1.00 are achieved forregressions). Given that the ionic potential and field strength of a givenmetal cation can be readily estimated using well-tabulated ionic radiiavailable in the literature, these simple polynomial functions would enablerapid estimation of the binding energies of a much wider range of cations withthe aluminosilicate dimer/trimer, providing guidance on the design andoptimization of sustainable cements and aluminosilicate glasses and theirassociated applications.

Density functional modeling of the binding energies between aluminosilicate oligomers and different metal cations