A time step of 2 fs was used, with simulation snapshots saved every 10 ps. Following energy minimization, each system was equilibrated by linearly heating from 10 K to 300 K over 1 ns, and initial MD simulations were run for 100 ns. To examine the effects of aggregation, equilibrated snapshots of five PDI-tetraSt8 and five PDI-tetraMMA8 monomers were separately packed into boxes of 70 × 70 × 70 Å 3 and solvated with DMF/H2O (5/95, v/v) using PACKMOL, and run for 100 ns.