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Molecular Dynamics Simulations of Nanochannel Flows at Low Reynolds Numbers
Department of Mechanical Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong
* Author to whom correspondence should be addressed.
Received: 1 January 2003; Published: 31 January 2003
Abstract: In this paper we use molecular dynamics (MD) simulations to study nanochannel flows at low Reynolds numbers and present some new interesting results. We investigated a simple fluid flowing through channels of different shapes at the nano level. The Weeks-Chandler-Anderson potentials with different interaction strength factors are adopted for the interaction forces between fluid -fluid and fluid -wall molecules. In order to keep the temperature at the required level, a Gaussian thermostat is employed in our MD simulations. Comparing velocities and other flow parameters obtained from the MD simulations with those predicted by the classical Navier-Stokes equations at same Reynolds numbers, we find that both results agree with each other qualitatively in the central area of a nanochannel. However, large deviation usually exists in areas far from the core. For certain complex nanochannel flow geometry, the MD simulations reveal the generation and development of nano-size vortices due to the large momenta of molecules in the near-wall region while the traditional Navier-Stokes equations with the non-slip boundary condition at low Reynolds numbers cannot predict the similar phenomena. It is shown that although the Navier-Stokes equations are still partially valid, they fail to give whole details for nanochannel flows.
Keywords: Nanochannels; Reynolds number; molecular dynamics simulations
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MDPI and ACS Style
Mi, X.-B.; Chwang, A.T. Molecular Dynamics Simulations of Nanochannel Flows at Low Reynolds Numbers. Molecules 2003, 8, 193-206.
Mi X-B, Chwang AT. Molecular Dynamics Simulations of Nanochannel Flows at Low Reynolds Numbers. Molecules. 2003; 8(1):193-206.
Mi, Xiao-Bing; Chwang, Allen T. 2003. "Molecular Dynamics Simulations of Nanochannel Flows at Low Reynolds Numbers." Molecules 8, no. 1: 193-206.