Citation: SUN Wei, ZHANG Jin-Jiang, ZHAO Jian-Wei. Molecular Dynamics Simulation of a Nanosized Device[J]. Acta Physico-Chimica Sinica, ;2013, 29(09): 1931-1936. doi: 10.3866/PKU.WHXB201305311 shu

Molecular Dynamics Simulation of a Nanosized Device

1.
State Key Laboratory of Analytical Chemistry for Life, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, P. R. China

Received Date: 29 March 2013
Available Online: 31 May 2013
Fund Project: 国家自然科学基金(21273113, 51071084) (21273113, 51071084)国家科技支撑计划项目(2012BAF03B05)资助 (2012BAF03B05)

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.
- Nano-device,
- Nano-gear,
- Molecular dynamics simulation,
- Limiting rotation speed,
- Size effect
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沈阳化工大学材料科学与工程学院沈阳 110142