Fig. 6: Binding site and energetic analysis. | Nature Communications

Fig. 6: Binding site and energetic analysis.

From: Cationic covalent organic framework for the fluorescent sensing and cooperative adsorption of perfluorooctanoic acid

Fig. 6

a Major surface atom types used for radial distribution function (RDF) analysis. b–g RDF of the COF-PFOA atom pairs. RDFs of water-PFOA and water-COF atom pairs are shown in Figs. S20 and S21. h Change in the number of hydrogen bonds between water-water, PFOA-water, COF-water, and the total system due to PFAO adsorption. i Non-bonded energy change during the adsorption process is partitioned into van der Walls and electrostatic terms. We consider total energy change and the energy change due to PFOA-COF interactions.

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