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research article

Computation of accommodation coefficients and the use of velocity correlation profiles in molecular dynamics simulations

Spijker, Peter  
•
Markvoort, Albert J.
•
Nedea, Silvia V.
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2010
Physical Review E

For understanding the behavior of a gas close to a channel wall it is important to model the gas-wall interactions as detailed as possible. When using molecular dynamics simulations these interactions can be modeled explicitly, but the computations are time consuming. Replacing the explicit wall with a wall model reduces the computational time but the same characteristics should still remain. Elaborate wall models, such as the Maxwell-Yamamoto model or the Cercignani-Lampis model need a phenomenological parameter (the accommodation coefficient) for the description of the gas-wall interaction as an input. Therefore, computing these accommodation coefficients in a reliable way is very important. In this paper, two systems (platinum walls with either argon or xenon gas confined between them) are investigated and are used for comparison of the accommodation coefficients for the wall models and the explicit molecular dynamics simulations. Velocity correlations between incoming and outgoing particles colliding with the wall have been used to compare explicit simulations and wall models even further. Furthermore, based on these velocity correlations, a method to compute the accommodation coefficients is presented, and these newly computed accommodation coefficients are used to show improved correlation behavior for the wall models.

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Type
research article
DOI
10.1103/PhysRevE.81.011203
Web of Science ID

WOS:000274003300045

Author(s)
Spijker, Peter  
Markvoort, Albert J.
Nedea, Silvia V.
Hilbers, Peter A. J.
Date Issued

2010

Published in
Physical Review E
Volume

81

Article Number

011203

Subjects

Gas-Surface Interactions

•

Scattering Kernel

•

Transition Regime

•

Parallel Plates

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Heat-Transfer

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Rarefied-Gas

•

Flow

•

Contact

•

Fluid

•

Vapor

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
IIC  
Available on Infoscience
December 16, 2011
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/75754
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