a velocity extraction method in molecular dynamic simulation of low speed nanoscale flows分子动力学仿真的速度提取方法低速纳米级流动.pdfVIP

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a velocity extraction method in molecular dynamic simulation of low speed nanoscale flows分子动力学仿真的速度提取方法低速纳米级流动.pdf

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a velocity extraction method in molecular dynamic simulation of low speed nanoscale flows分子动力学仿真的速度提取方法低速纳米级流动

Int. J. Mol. Sci. 2006, 7, 405-416 International Journal of Molecular Sciences ISSN 1422-0067 © 2006 by MDPI /ijms/ A Velocity Extraction Method in Molecular Dynamic Simulation of Low Speed Nanoscale Flows Wenfei Zhang School of Civil Engineering and Mechanics, Yanshan University, Qinhuangdao, Hebei Province, P.R. China, 066004; E-mail: zwenfei@. Received: 31 May 2006; in revised form: 14 September 2006 / Accepted: 19 September 2006 / Published: 28 September 2006 Abstract: A new algorithm to extract the velocity caused by the external forces in molecular dynamic simulation of nanoscale flow problems is proposed. The flow velocity, an important component in these type of problems, is usually obtained from the average value in the time space because the accumulation of the thermal velocity will approach 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 the idea of the linear accumulation of the flow velocity, in this study a new algorithm is derived to extract the flow velocity. This algorithm can be used to calculate nanoscale flow problem no matter whether the value of the flow velocity is big or small. Using this new algorithm, the 2-