Data Sheet 1_CO2 capture by fluorinated-imidazolium based ionic liquids: a multiple minima

A theoretical study evaluates 12 fluorinated-imidazolium ionic liquids for capturing up to 5 CO2 molecules. The molecular clusters were generated using a stochastic dynamic search algorithm and optimized with Density Functional Theory (DFT) calculations. The dataset was authored by Jennifer Cuellar and last updated on 2026-05-28.

Use Cases

• Benchmarking ionic liquid performance for CO2 capture based on binding capacity results.
• Analyzing the effect of fluorine substitution on CO2 affinity as described in the study.
• Modeling weak van der Waals interactions driving CO2 physisorption in ionic liquid clusters.
• Designing efficient CO2 capture materials based on the thermodynamic findings for cluster formation.

Strengths

• Focuses on 12 specific ionic liquids based on imidazole and fluorine.
• Analyzes clusters containing up to 5 CO2 molecules per ionic liquid.
• Results include DFT-optimized structures and thermodynamic data like exothermicity.

Limitations

• Description metadata is limited; actual data quality requires manual inspection after download.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

Data generated via stochastic dynamic search algorithm and Density Functional Theory (DFT) calculations.

Freshness

Last updated 2026-05-28 06:20:04; freshness should be verified.