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Int. J. Mol. Sci. 2006, 7(9), 405-416; doi:10.3390/i7090405
Article

A Velocity Extraction Method in Molecular Dynamic Simulation of Low Speed Nanoscale Flows

School of Civil Engineering and Mechanics, Yanshan University, Qinhuangdao, Hebei Province, P.R. China
Received: 31 May 2006 / Revised: 14 September 2006 / Accepted: 19 September 2006 / Published: 28 September 2006
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Abstract

A new algorithm to extract the velocity caused by the external forces inmolecular dynamic simulation of nanoscale flow problems is proposed. The flowvelocity, an important component in these type of problems, is usually obtained from theaverage value in the time space because the accumulation of the thermal velocity willapproach zero when the time period is large, but this method is not always suitable,especially when the flow velocity is much smaller than the thermal velocity. Based on theidea of the linear accumulation of the flow velocity, in this study a new algorithm isderived to extract the flow velocity. This algorithm can be used to calculate nanoscaleflow problem no matter whether the value of the flow velocity is big or small. Using thisnew algorithm, the 2-D liquid flow of argon in nanochannels was simulated. Thenumerical result demonstrates the effectiveness of the new algorithm.
Keywords: Velocity extraction; molecular dynamic simulation; low speed; nanoscale flow. Velocity extraction; molecular dynamic simulation; low speed; nanoscale flow.
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Zhang, W. A Velocity Extraction Method in Molecular Dynamic Simulation of Low Speed Nanoscale Flows. Int. J. Mol. Sci. 2006, 7, 405-416.

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