Alumina-Water Interface Hydration and Ion Adsorption Data

Julia Neumann published data on the pH-driven restructuring of hydration layers and cation adsorption at the alumina–water interface. The dataset, last updated in May 2026, contains results from in situ crystal truncation rod and resonant anomalous X-ray reflectivity measurements, streaming potential data, and ab initio molecular dynamics simulations. It focuses on the single-crystal alumina (012)–water interface in 10 mM Rb+ over a pH range of 3–12.

Use Cases

• Modeling pH-dependent surface protonation based on the described aluminol group deprotonation.
• Analyzing counterion adsorption heights based on the reported Rb+ coverage and Stern layer contraction.
• Simulating hydration layer structure using the two distinct adsorbed water layers at ~2.2 and ~3.5 Å.
• Correlating zeta potential measurements with surface charge based on the streaming potential data.
• Validating atomistic models of inner- and outer-sphere ion complexes using the AIMD simulation results.

Strengths

• Data combines multiple experimental techniques (CTR, RAXR, streaming potential) with AIMD simulations.
• Provides molecular-scale resolution of hydration layers and ion adsorption heights.
• Covers a wide experimental pH range from 3 to 12.
• Identifies two discrete, site-specific pH transitions in hydration-layer structure.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is very small (24.8 KB), indicating limited scope.

Provenance

Source

Julia Neumann via figshare

Collection Method

Combined in situ crystal truncation rod (CTR), resonant anomalous X-ray reflectivity (RAXR), streaming potential measurements, and ab initio molecular dynamics (AIMD) simulations.

Freshness

Last updated 2026-05-12 23:44:38; freshness should be verified.