Investigation into thermally activated migration of fullerene-based nanocars

The rotational and translational motions of nanocars and nanotrucks as well as their motion regimes at different temperatures are investigated. In recent years, few similar types of molecular machines have been simulated. In contrast to previous studies, which have used the Rigid-Body Molecular Dynamics (RBMD) method, an all-atom model and classic atomistic dynamics have been employed in this paper to achieve better accuracy. Our results demonstrated that the flexibility of the chassis and its attachment to the gold surface played an important role in the motion of a nanocar. In fact, a heavier and more flexible nanocar chassis reduces its speed compared to a nanotruck. In addition, the results of simulations were compared with the available data in experimental studies carried out in recent years, and an acceptable agreement between the simulation results and experiments was observed. It was found that both molecules had three different regimes of motion, and the translational and rotational motions did not correlate. Results of this paper increase the knowledge and understanding of thermally driven fullerene-based nanocars and can be used to help with the design of nanomachines with high controllability and maneuverability. (C) 2018 Sharif University of Technology. All rights reserved.