Fig. 5. MD simulations on the adsorption of 99TcO4– anions into SCU-COF-1. (a) The initial configuration for MD simulations. Here, all composing atoms, and Cl– anions are represented with van der Waals (vdW) balls, water with a transparent surface. NH4+ ions are not shown for clarity. (b) A time-series of snapshots to show the adsorbing dynamics of 99TcO4– anions into SCU-COF-1. The blue framework is the simulation box edge. (c) Time evolution of the adsorption rate of 99TcO4– anions (red) and the residence rate of Cl– anions in SCU-COF-1 (green); as well as the residence rate of Cl– anions in SCU-COF-1 with pure water as the control (blue curve). (d) The nonbonded interaction energies (including electrostatic, vdW, and their sum) of (SCU-) COF-99TcO4–, COF-Cl–, and 99TcO4–-Cl– as a function of simulation time.
