Microfluidics and Nanofluidics

, Volume 3, Issue 6, pp 665–675 | Cite as

Hybrid molecular dynamics-continuum simulation for nano/mesoscale channel flows

  • T. H. Yen
  • C. Y. Soong
  • P. Y. Tzeng
Research Paper


The present study deals with multiscale simulation of the fluid flows in nano/mesoscale channels. A hybrid molecular dynamics (MD)-continuum simulation with the principle of crude constrained Lagrangian dynamics for data exchange between continuum and MD regions is performed to resolve the Couette and Poiseuille flows. Unlike the smaller channel heights, H < 50σ (σ is the molecular length scale, σ ≈ 0.34 nm for liquid Ar), considered in the previous works, this study deals with nano/mesoscale channels with height falling into the range of 44σ ≤ H ≤ 400σ, i.e., O(10)–O(102) nm. The major concerns are: (1) to alleviate statistic fluctuations so as to improve convergence characteristics of the hybrid simulation—a novel treatment for evaluation of force exerted on individual particle is proposed and its effectiveness is demonstrated; (2) to explore the appropriate sizes of the pure MD region and the overlap region for hybrid MD-continuum simulations—the results disclosed that, the pure MD region of at least 12σ and the overlap region of the height 10σ have to be used in this class of hybrid MD-continuum simulations; and (3) to investigate the influences of channel height on the predictions of the flow field and the slip length—a slip length correlation is formulated and the effects of channel size on the flow field and the slip length are discussed.


Multiscale simulation Hybrid molecular dynamics-continuum method Nanofluidics Interfacial phenomena Fluid slippage 



The partial support from National Science Council of the Republic of China (Taiwan) through the Grant NSC-95-2221-E-035-052-MY3 is acknowledged.


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Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  1. 1.Graduate School of Defense Science Studies, Chung Cheng Institute of TechnologyNational Defense UniversityTahsi, TaoyuanTaiwan, ROC
  2. 2.Department of Aerospace and Systems EngineeringFeng Chia UniversitySeatwen, TaichungTaiwan, ROC
  3. 3.Department of Aeronautical Engineering, Chung Cheng Institute of TechnologyNational Defense UniversityTahsi, TaoyuanTaiwan, ROC

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