• Investigation of Nanocar Mobility: This study analyzes the movement of two nanocar models (Miller and Nano-caterpillar) on various gold surfaces using molecular dynamics simulations. • Impact of Chassis Flexibility: The Miller nanocar, with a flexible chassis, exhibits greater mobility but higher deviations at elevated temperatures, whereas the rigid Nano-caterpillar provides enhanced stability with limited movement. • Role of Surface Geometry: The concave surface offers the most controlled motion, minimizing deviations and ensuring stable nanocar movement across different thermal conditions. • Temperature Effects on Nanocar Motion: Increasing temperature (75 K to 700 K) leads to greater deviations in nanocar trajectories, highlighting the need for precise control mechanisms. • Potential Applications: The findings contribute to the advancement of molecular transport systems, nanoscale construction, and nanomanipulation in fields such as precision medicine and material engineering. Molecular nanocars, miniature molecular-scale vehicles, hold immense potential in applications such as molecular manipulation and material transport. Understanding their motion across various substrates is key for advancing their practical use in tasks like nanoscale manipulation and molecular carrier systems. This study investigates the mobility of two distinct nanocar models—the flexible Miller nanocar and the rigid Nano-caterpillar—on a variety of gold substrates, including flat, upward step, downward step, and concave surfaces, using classical molecular dynamics (MD) simulations. The primary focus of this research is to explore how substrate geometry and temperature (75 K to 700 K) affect the nanocars’ movement, providing valuable insights into their behavior in real-world environments. The findings show that the Miller nanocar, with its flexible chassis, exhibits greater long-range mobility but experiences larger deviations at higher temperatures, while the Nano-caterpillar’s rigid structure ensures stability but limits its range of motion. Among the substrates, the concave surface proves to be the most effective, offering optimal control and minimizing deviations under varying thermal conditions. This study highlights the critical role of chassis design, substrate selection, and temperature in optimizing nanocar performance for molecular manipulation and efficient material transport. These insights pave the way for the development of more efficient molecular carriers and manipulators in future nanotechnology applications.
Bakhtiari et al. (Sun,) studied this question.