| Active nanosystems are among the most challenging and exciting research areas in nanoscience and nanotechnology. This dissertation focuses on the modeling of the active nanosystems that are composed of the autonomous catalytic nanomotors using molecular simulations. We first designed and characterized both linear and rotary catalytic nanomotors propelled by chemical energy. Autonomous motions were observed in reactive molecular dynamics simulations, which can be understood from a momentum-transfer propulsion model. Based on the study of these individual active objects, we then investigated the dynamic self-assembly behavior of the linear nanomotors under confinement. Local configurations of the nanomotors were found to be affected by the dissipative chemical propulsion force. Lastly, in order to overcome spatial and temporal limitations in reactive molecular dynamics simulations, a coarse-grained model was developed to perform the mesoscale simulations of the self-propelled nanoparticles. It was found the propulsion force facilitates the kinetics of self-assembly and leads to a transition from normal to giant fluctuation in density. |
