pH-Driven Hydration Layer and Cation Adsorption at Alumina–Water Interface

Julia Neumann's research dataset from 2026 provides molecular-scale structural data for the electrical double layer at a single-crystal alumina–water interface. It combines experimental X-ray reflectivity and streaming potential measurements with ab initio molecular dynamics simulations across a pH range of 3 to 12. The data includes adsorption heights for water layers and rubidium ions, linking surface protonation to ion binding distances.

Use Cases

• Validate or parameterize molecular dynamics force fields based on experimentally resolved hydration layer structures.
• Study the correlation between surface charge (zeta potential) and counterion adsorption density across a pH gradient.
• Analyze the structural response of inner- and outer-sphere cation complexes to changes in surface protonation state.

Strengths

• Data is derived from a multi-technique approach combining in situ X-ray reflectivity, streaming potential measurements, and ab initio molecular dynamics simulations.
• Provides quantitative adsorption heights for water layers (~2.2 and ~3.5 Å) and Rb+ ions (~2.7 to ~3.5 Å) with pH-dependent shifts.
• Covers a defined experimental pH range from 3 to 12 in a 10 mM Rb+ electrolyte solution.

Limitations

• Dataset is very small at 25.1 KB, indicating limited scope, likely containing structural coordinates rather than extensive measurement series.
• Column-level documentation is absent; field semantics must be inferred from the description or original publication.
• Data may reflect the specific conditions of the single-crystal alumina (012) interface and may not generalize to other oxides or crystal faces.

Provenance

Source

Julia Neumann, via figshare.

Collection Method

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

Freshness

Last updated 2026-05-12 23:44:36