Acta Phys. -Chim. Sin. ›› 2013, Vol. 29 ›› Issue (09): 1931-1936.doi: 10.3866/PKU.WHXB201305311

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Molecular Dynamics Simulation of a Nanosized Device

SUN Wei, ZHANG Jin-Jiang, ZHAO Jian-Wei   

  1. State Key Laboratory of Analytical Chemistry for Life, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, P. R. China
  • Received:2013-03-29 Revised:2013-05-30 Published:2013-08-28
  • Contact: ZHAO Jian-Wei E-mail:Zhaojw@nju.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21273113, 51071084) and National Key Technology R&D Program of China (2012BAF03B05).

Abstract:

Molecular dynamics (MD) simulations have been widely used for molecular systems; however, it is difficult to simulate nanosized devices because of limited computational capacity. Recently, we developed ultra-large MD simulation software, NanoMD. Here, we use this software to investigate a high speed rotatable nanodevice via the atomistic model of a nanogear. The stress distribution and failure mechanism of the nanodevice under high speed rotation is confirmed through dislocation defect analysis. The device strength is measured by focusing on the ultimate elastic rotation speed. There is an obvious size effect that limits the rotation speed of the nanodevice. The limiting speed increases with decreasing the diameter of the nanodevice. With shrinking the shaft diameter, it increases firstly, followed by a decrease.

Key words: Nano-device, Nano-gear, Molecular dynamics simulation, Limiting rotation speed, Size effect

MSC2000: 

  • O641