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Molecular dynamics simulation of nanoscale liquid flows

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Abstract

Molecular dynamics (MD) simulation is a powerful tool to investigate the nanoscale fluid flow. In this article, we review the methods and the applications of MD simulation in liquid flows in nanochannels. For pressure-driven flows, we focus on the fundamental research and the rationality of the model hypotheses. For electrokinetic-driven flows and the thermal-driven flows, we concentrate on the principle of generating liquid motion. The slip boundary condition is one of the marked differences between the macro- and micro-scale flows and the nanoscale flows. In this article, we review the parameters controlling the degree of boundary slip and the new findings. MD simulation is based on the Newton's second law to simulate the particles' interactions and consists of several important processing methods, such as the thermal wall model, the cut-off radius, and the initial condition. Therefore, we also reviewed the recent improvement in these key methods to make the MD simulation more rational and efficient. Finally, we summarized the important discoveries in this research field and proposed some worthwhile future research directions.

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Acknowledgements

The study is supported by the National Natural Science Foundation of China with the contract number 50906088, and the National Natural Science Foundation of China with the contract number 50825603. The authors wish to thank the support of the Natural Sciences and Engineering Research Council through a research grant to D. Li.

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Authors and Affiliations

  1. Guangzhou Institute of Energy Conversion, Chinese Academy of Sciences, Guangzhou, 510640, China

    Yuxiu Li

  2. The Beijing Key Laboratory of New and Renewable Energy, North China Electric Power University, Beijing, 102206, China

    Jinliang Xu

  3. Department of Mechanical and Mechatronics Engineering, University of Waterloo, Waterloo, ON, N2L 3G1, Canada

    Dongqing Li

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Li, Y., Xu, J. & Li, D. Molecular dynamics simulation of nanoscale liquid flows. Microfluid Nanofluid 9, 1011–1031 (2010). https://doi.org/10.1007/s10404-010-0612-5

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