ArticleThe journal of physical chemistry. B2022
Hydration Structures on γ-Alumina Surfaces With and Without Electrolytes Probed by Atomistic Molecular Dynamics Simulations.
Article in The journal of physical chemistry. B, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed, 11 citations in OpenAlex.
- Elucidation of the pH-Dependent Electric Double Layer Structure at the Positively Charged Amorphous Alumina/Water Interface Using Heterodyne-Detected Vibrational Sum-Frequency Generation.Journal of the American Chemical Society · 2025Article
- Multilayered substructures of a non-enzymatic chemical reaction network for synthesizing sugars.Communications chemistry · 2025Article
- Effect of Monovalent Cations on the Structure and Dynamics of Multimodal Chromatographic Surfaces.Langmuir : the ACS journal of surfaces and colloids · 2024Article
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Authors and funding
4 authors at 2 institutions in 2 countries.
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Abstract
A wide range of systems, both engineered and natural, feature aqueous electrolyte solutions at interfaces. In this study, the structure and dynamics of water at the two prevalent crystallographic terminations of gamma-alumina, [110] and [100], and the influence of salts─sodium chloride, ammonium acetate, barium acetate, and barium nitrate on such properties─were investigated using equilibrium molecular dynamics simulations. The resulting interfacial phenomena were quantified from simulation trajectories via atomic density profiles, angle probability distributions, residence times, 2-D density distributions within the hydration layers, and hydrogen bond density profiles. Analysis and interpretation of the results are supported by simulation snapshots. Taken together, our results show stronger interaction and closer association of water with the [110] surface, compared to [100], while ion-induced disruption of interfacial water structure was more prevalent at the [100] surface. For the latter, a stronger association of cations is observed, namely sodium and ammonium, and ion adsorption appears determined by their size. The differences in surface-water interactions between the two terminations are linked to their respective surface features and distributions of surface groups, with atomistic-scale roughness of the [110] surface promoting closer association of interfacial water. The results highlight the fundamental role of surface characteristics in determining surface-water interactions, and the resulting effects on ion-surface and ion-water interactions. Since the two terminations of gamma-alumina considered represent interfaces of significance to numerous industrial applications, the results provide insights relevant for catalyst preparation and adsorption-based water treatment, among other applications.
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