Supplemental video for MD simulation-2

Animated trajectory of two DCA molecules assembling onto Cu-DCA domain on 24×24 MoSe2 surface (multimedia available online). The molecular dynamic simulation is performed under 300K NVT ensemble with a total simulation length of 1 ns. The animation is rendered out of the trajectory every 1 ps per frame for the initial 300 ps. Due to the DCA molecules are successfully bonded to the Cu atom on the outside within 213 ps in the simulation process and remain bonded for the rest of the simulation process