PFAS Adsorption Properties in 3D Covalent Organic Frameworks

Monte Carlo simulation results investigate the adsorption of perfluorooctanoic acid (PFOA) across various three-dimensional covalent organic frameworks. The 23.6 KB dataset, shared by Daniel D. Mottern on figshare in April 2026, contains data on the effects of chemistry, structure, porosity, and functionalization on adsorption potential.

Use Cases

• Analyze the relationship between COF porosity and PFOA adsorption potential from simulation data.
• Compare adsorption performance across COFs with different chemistries, such as nitrogen-based frameworks.
• Evaluate the impact of functional groups like -CF3 and -NH2 on adsorption strength and porosity trade-offs.
• Identify structural and chemical features of COFs that correlate with high potential for PFAS adsorption.

Strengths

• Data is derived from controlled Monte Carlo simulations, providing a systematic comparison of material properties.
• Explicitly analyzes multiple design variables: chemistry, structure, porosity, and functionalization.

Limitations

• Dataset is very small at 23.6 KB, indicating limited scope and likely a small number of simulated material configurations.
• Contains only simulation results without experimental validation of adsorption performance.
• Focus is limited to a single PFAS molecule (PFOA) and a specific class of materials (3D COFs).

Provenance

Source

Daniel D. Mottern via figshare.

Collection Method

Data generated from Monte Carlo simulations of molecular adsorption.

Freshness

Last updated in April 2026.