Event-Driven Molecular Dynamics Simulation of Hard-Sphere Gas Flows in Microchannels

Classical solution of Navier-Stokes equations with nonslip boundary condition leads to inaccurate predictions of flow characteristics of rarefied gases confined in micro/nanochannels. Therefore, molecular interaction based simulations are often used to properly express velocity and temperature slips...

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Bibliographic Details
Published inMathematical problems in engineering Vol. 2015; no. 2015; pp. 1 - 12
Main Authors Akkaya, Volkan Ramazan, Kandemir, Ilyas
Format Journal Article
LanguageEnglish
Published Cairo, Egypt Hindawi Publishing Corporation 01.01.2015
Hindawi Limited
Subjects
Boltzmann transport equation
Boundaries
Boundary conditions
Cell division
Channels
Computer simulation
Energy
Engineering
Flow characteristics
Fluid flow
Gas flow
Gases
Mathematical analysis
Mathematical models
Methods
Microchannels
Molecular dynamics
Molecular interactions
Nanochannels
Navier-Stokes equations
Rarefied gases
Simulation
Slip
Slip velocity
Velocity
Velocity distribution
Turkey
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Summary:Classical solution of Navier-Stokes equations with nonslip boundary condition leads to inaccurate predictions of flow characteristics of rarefied gases confined in micro/nanochannels. Therefore, molecular interaction based simulations are often used to properly express velocity and temperature slips at high Knudsen numbers (Kn) seen at dilute gases or narrow channels. In this study, an event-driven molecular dynamics (EDMD) simulation is proposed to estimate properties of hard-sphere gas flows. Considering molecules as hard-spheres, trajectories of the molecules, collision partners, corresponding interaction times, and postcollision velocities are computed deterministically using discrete interaction potentials. On the other hand, boundary interactions are handled stochastically. Added to that, in order to create a pressure gradient along the channel, an implicit treatment for flow boundaries is adapted for EDMD simulations. Shear-Driven (Couette) and Pressure-Driven flows for various channel configurations are simulated to demonstrate the validity of suggested treatment. Results agree well with DSMC method and solution of linearized Boltzmann equation. At low Kn, EDMD produces similar velocity profiles with Navier-Stokes (N-S) equations and slip boundary conditions, but as Kn increases, N-S slip models overestimate slip velocities.
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ISSN:1024-123X
1563-5147
DOI:10.1155/2015/842837