Diffusion and Adsorption of Methylpentane Isomers in MFI-Type Zeolite Crystals

Patricia Seidel's dataset contains experimental and simulation data on the diffusion of 2-methylpentane and 3-methylpentane in silicalite-1 zeolite crystals. The data, last updated in May 2026, includes transport diffusivity measurements via IR microimaging and results from dynamically corrected transition state theory simulations. The dataset is a 142.0 KB ZIP file shared under a CC-BY-NC-4.0 license on figshare.

Use Cases

• Modeling molecular diffusion in microporous materials based on IR microimaging measurements.
• Comparing transport diffusivity of hydrocarbon isomers based on the 2-4.5 factor difference reported for 2-methylpentane and 3-methylpentane.
• Validating dynamically corrected transition state theory simulations against experimental diffusion data.
• Studying the impact of slight molecular structural changes on microdynamics within zeolite host systems.

Strengths

• Includes experimental data from IR microimaging (IRM) measurements.
• Pairs experimental findings with simulation results from dynamically corrected transition state theory (dcTST).
• Focuses on a technically relevant porous host system (MFI-type zeolite/silicalite-1).
• Reports a specific, quantified transport diffusivity difference (factor of 2–4.5) between the two isomers.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is small (142.0 KB), indicating a limited scope of data.

Provenance

Source

Patricia Seidel via figshare.

Collection Method

Diffusion measurements via IR microimaging (IRM) and dynamically corrected transition state theory (dcTST) simulations.

Freshness

Last updated 2026-05-06 03:07:47; freshness should be verified.