Monte Carlo Simulation Data for PFAS Adsorption in Covalent Organic Frameworks

Monte Carlo simulation data investigates the adsorption of perfluorooctanoic acid (PFOA) in three-dimensional covalent organic frameworks. The dataset, 122.9 MB in size, was contributed by Daniel D. Mottern and last updated in April 2026. It explores the effects of COF chemistry, structure, porosity, and functionalization on PFAS capture potential.

Use Cases

• Analyze the relationship between COF porosity metrics and PFOA adsorption potential from simulation outputs.
• Compare adsorption energy or interaction strength for COFs functionalized with -CF3 and -NH2 groups.
• Identify nitrogen-based COF structures with high PFAS adsorption capacity using material property data.
• Model the trade-off between functional group addition and pore accessibility for PFOA capture.

Strengths

• Dataset size of 122.9 MB suggests a substantial volume of simulation results.
• Explicit investigation of multiple COF design variables: chemistry, structure, porosity, and functionalization.

Limitations

• Unknown row count makes the dataset's specific scale difficult to assess.
• Data is derived from computational simulations, not experimental measurements, limiting direct real-world validation.
• Focus is on a single PFAS molecule (PFOA), which may not generalize to all PFAS compounds.

Provenance

Source

figshare, authored by Daniel D. Mottern.

Collection Method

Data generated from Monte Carlo simulations of molecular adsorption.

Freshness

Last updated in April 2026.