pH-Driven Restructuring of Hydration Layers at Alumina–Water Interface

Julia Neumann's dataset contains molecular structure data from a study of the alumina–water interface. The data, last updated in 2026, was generated using in situ crystal truncation rod and resonant anomalous X-ray reflectivity measurements, combined with ab initio molecular dynamics simulations. It captures the structural evolution of the electrical double layer across a pH range of 3 to 12.

Use Cases

• Modeling ion adsorption behavior based on pH-dependent surface protonation data.
• Simulating hydration layer structure based on experimentally derived water layer distances.
• Analyzing Stern layer contraction based on changes in Rb+ coverage and adsorption height.
• Validating molecular dynamics simulations based on X-ray reflectivity measurements.

Strengths

• Data is derived from multiple experimental techniques (CTR, RAXR, streaming potential) and AIMD simulations, providing a multi-faceted view.
• Measurements cover a defined pH range from 3 to 12, capturing discrete transitions.
• Specific adsorption heights for water layers (~2.2 and ~3.5 Å) and Rb+ ions are provided.

Limitations

• The dataset is very small at 25.1 KB, indicating limited scope.
• Row count and column-level documentation are absent; field semantics must be inferred after download.

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 23:44:37; freshness should be verified.