NDLI: The effects of wall roughness on the methane flow in nano-channels using non-equilibrium multiscale molecular dynamics simulation

Content Provider	Springer Nature Link
Author	Jiang, Chuntao Ouyang, Jie Li, Wuming Wang, Xiaodong Wang, Lihua
Copyright Year	2017
Abstract	This paper presents a non-equilibrium multiscale molecular dynamics simulation method to investigate the effects of periodic wall surface roughness on the structure and mass transfer of methane fluid through the silicon nano-channels. In order to accurately capture the trajectories and microstructure of methane nano-fluidics, the present modification of OPLS fully atomic model is employed. Meanwhile, we introduce the corresponding coarse-grained model to solve the problem of wall–fluid interaction for methane Poiseuille flow within silicon atomic walls using the classical Lorentz–Berthelot mixing rules. The geometries of the upper wall roughness are modeled by rectangular waves with different amplitudes and wavelengths. The three-dimensional number densities of C (H) atom and kinetic energy distribution plots give a clear observation of the impacts of surface roughness on the localization micro-information of methane fluid. Moreover, the slip length of fluid over rough surface decreases with the increase in amplitude. The diffusion coefficients appear anisotropic, and the radial distribution functions decrease with the increase in the amplitude. These properties should be taken into account in the design of energy-saving emission reduction nano-fluidic devices. All numerical results also indicate that the presented method not only can well solve the issue of wall–fluid interactions, but also could accurately predict the micro-information and dynamic properties of methane Poiseuille flow.
Starting Page	1
Ending Page	17
Page Count	17
File Format	PDF
ISSN	16134982
Journal	Microfluidics and Nanofluidics
Volume Number	21
Issue Number	5
e-ISSN	16134990
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2017-04-29
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Multiscale Molecular dynamics Coarse-grained Lorentz–Berthelot Poiseuille flow Roughness Engineering Fluid Dynamics Biomedical Engineering Analytical Chemistry Nanotechnology and Microengineering
Content Type	Text
Resource Type	Article
Subject	Nanoscience and Nanotechnology Materials Chemistry Condensed Matter Physics Electronic, Optical and Magnetic Materials

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