Fig. 5: PFOA adsorption process from computer simulations. | Nature Communications

Fig. 5: PFOA adsorption process from computer simulations.

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

Fig. 5

a All-atom MD simulation setup of TG-PD COF with PFOA molecules. b Snapshot taken from simulation at different time points to show the process. c–e Time evolution of the density profiles along the long axis of the simulation box (z-axis) depicted in b for PFOA, water, and total charge, computed from simulation data averaged over a time interval of dt = 0.1 ns.

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