TBPOF Adsorbents: Xenon/Krypton Separation Performance and Simulation Data

A record IAST selectivity of 483.8 for Xe/Kr separation was achieved by novel flexible porous adsorbents (TBPOF-1 to TBPOF-4). This dataset from a 2026 figshare upload by Yinhui Li contains experimental and computational data supporting the study of a dynamic "recognition–resonance–capture" mechanism. It includes adsorption isotherms, kinetic studies, breakthrough experiment results, and supporting DFT/MD simulation data.

Use Cases

• Training or validating machine learning models for predicting gas adsorption selectivity based on material properties.
• Benchmarking new adsorbent materials against the reported record Xe uptake capacities and kinetic selectivity of 1166.
• Analyzing the relationship between dihedral angle flexibility and gas capture efficiency through the provided simulation data.

Strengths

• Includes data demonstrating a record IAST selectivity of 483.8 for Xe/Kr separation at specific conditions.
• Contains kinetic data showing a high Xe adsorption rate of 10.4 mL g⁻¹ s⁻¹ and a kinetic selectivity of 1166.
• Reports breakthrough experiment results showing >99.9% purity for Xe and Kr in a one-step process from trace concentrations.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for specific analytical tasks.
• The dataset is 48.8 MB in size, which may limit the scale of data available for analysis.

Provenance

Source

figshare, author Yinhui Li.

Collection Method

Likely contains experimentally measured adsorption data and results from density functional theory and molecular dynamics (DFT/MD) simulations.

Freshness

Last updated 2026-04-21 07:45:29; freshness should be verified.