Molecular Mechanics and Molecular Dynamics Simulations of Carbon Based Nanogears

Tasci E., ERKOÇ Ş.

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, vol.6, no.4, pp.921-925, 2009 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 6 Issue: 4
  • Publication Date: 2009
  • Doi Number: 10.1166/jctn.2009.1126
  • Page Numbers: pp.921-925


A system containing two nanogears and two nanotubes acting as shafts is designed. Then, it is checked to see whether it is a stable one by means of the molecular mechanics simulation. After it was ensured that the system was suitable for consideration, molecular dynamics were applied but from the results it was observed that the selected potential was not appropriate by itself alone and reconsideration showed that improvements were to be made. This resulted in introduction of an additional potential and the simulations yielded more realistic results. As the outcome, acceleration is observed on the rotor nanogear causing the rotor nanogear to rotate faster than the motor nanogear driving it but both the snapshots of the system and the angular velocity progress showed that the rotor nanogear eventually slows down and waits until the next effective tooth of the motor nanogear comes into the vicinity, making the designed system a candidate to be used in future applications.