Surface structure and morphology of calcium carbonate polymorphs calcite, aragonite, and vaterite: an atomistic approach

Article Abstract:

The influence of molecular adsorption of water on the low-index surfaces of aragonite, calcite and their metastable polymorph vaterite was studied through atomistic simulation techniques. The surface geometries and energies of the calcium carbonates were modeled via these techniques since calcite is a polymorph of calcium carbonate. It was discovered that all calcite and vaterite surfaces were stabilized by the adsorption of a monolayer of water while some surfaces of aragonite had been destabilized by the process. The {1014} surface of calcite was the most stable surface of the compound.

Calcium carbonate, Aragonite, Calcite, Surface energy

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Modeling the surface structure and stability of alpha-quartz

Article Abstract:

A study was conducted to analyze the surface structure and stability of alpha-quartz surfaces. The influence of associative and dissociative adsoprtion of water onto surface structures were also examined. Atomistic simulation methods were utilized to model the geometry and energies of adsorption of molecular and dissociated water and NaOH molecules. Results indicated that associative adsorption of water onto the surface promotes the development of Si-O-Si bridges.

Analysis, Molecular dynamics, Molecules, Quartz

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Surface structure of (1010) and (1120) surfaces of ZnO with density functional theory and atomistic simulation

Article Abstract:

Work based on the two nonpolar surfaces, namely the (1010) and (1120) terminations, using a new alternative approach for calculating the solid thermal contributions of the solid phase is reported. Results show that good agreement between DFT and atomistic simulations, suggest that potential based methods could usefully be applied to ZnO.

Science & research, Usage, Density functionals, Density functional theory, Zinc oxide, Chemical properties

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