Fig. 6
The sorption dynamics of PFOS into SCU-8. A representative trajectory (run 1) to show the adsorption dynamics of PFOS into SCU-8 channel. a The distance between center of mass (COM) of PFOS and the upper surface of SCU-8 (left y axis, black curve) and the number of water in the first solvation shell of PFOS (right y axis, red curve); b the heavy atom contact number between PFOS and SCU-8; c the number of hydrogen bond formed by RSO3 − and the coordinating water in the inner wall of SCU-8 channel; d time evolution of the electrostatic and van der Waals (vdW) interaction energies between PFOS and SCU-8; e–g some critical intermediates at t = 7.2, 8.4, and 9.2 ns to show the configuration re-adjustment of PFOS binding to SCU-8. The color scheme is the same as Fig. 1. The red dash line stands for the hydrogen bond, and a PFOS specific binding site is highlighted by the blue circle. The coordinating water is shown with vdW balls
