# A physical-based gas–surface interaction model for rarefied gas flow simulation

## Abstract

Empirical gas–surface interaction models, such as the Maxwell model and the Cercignani–Lampis model, are widely used as the boundary condition in rarefied gas flow simulations. The accuracy of these models in the prediction of macroscopic behavior of rarefied gas flows is less satisfactory in some cases especially the highly non-equilibrium ones. Molecular dynamics simulation can accurately resolve the gas–surface interaction process at atomic scale, and hence can predict accurate macroscopic behavior. They are however too computationally expensive to be applied in real problems. In this work, a statistical physical-based gas–surface interaction model, which complies with the basic relations of boundary condition, is developed based on the framework of the washboard model. In virtue of its physical basis, this new model is capable of capturing some important relations/trends for which the classic empirical models fail to model correctly. As such, the new model is much more accurate than the classic models, and in the meantime is more efficient than MD simulations. Therefore, it can serve as a more accurate and efficient boundary condition for rarefied gas flow simulations. - Highlights: • The new physical-based gas–surface interaction model satisfies the basic relations of boundary condition so that it can be used inmore »

- Authors:

- School of Astronautics, Northwestern Polytechnical University, Xi'an 710072 (China)
- Department of Mechanical and Aerospace Engineering, The Hong Kong University of Science and Technology, Hong Kong (China)

- Publication Date:

- OSTI Identifier:
- 22701648

- Resource Type:
- Journal Article

- Journal Name:
- Journal of Computational Physics

- Additional Journal Information:
- Journal Volume: 352; Other Information: Copyright (c) 2017 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9991

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BOUNDARY CONDITIONS; GAS FLOW; INTERACTIONS; MOLECULAR DYNAMICS METHOD; MONTE CARLO METHOD; SIMULATION; STATISTICAL MODELS

### Citation Formats

```
Liang, Tengfei, Li, Qi, and Ye, Wenjing.
```*A physical-based gas–surface interaction model for rarefied gas flow simulation*. United States: N. p., 2018.
Web. doi:10.1016/J.JCP.2017.08.061.

```
Liang, Tengfei, Li, Qi, & Ye, Wenjing.
```*A physical-based gas–surface interaction model for rarefied gas flow simulation*. United States. doi:10.1016/J.JCP.2017.08.061.

```
Liang, Tengfei, Li, Qi, and Ye, Wenjing. Mon .
"A physical-based gas–surface interaction model for rarefied gas flow simulation". United States. doi:10.1016/J.JCP.2017.08.061.
```

```
@article{osti_22701648,
```

title = {A physical-based gas–surface interaction model for rarefied gas flow simulation},

author = {Liang, Tengfei and Li, Qi and Ye, Wenjing},

abstractNote = {Empirical gas–surface interaction models, such as the Maxwell model and the Cercignani–Lampis model, are widely used as the boundary condition in rarefied gas flow simulations. The accuracy of these models in the prediction of macroscopic behavior of rarefied gas flows is less satisfactory in some cases especially the highly non-equilibrium ones. Molecular dynamics simulation can accurately resolve the gas–surface interaction process at atomic scale, and hence can predict accurate macroscopic behavior. They are however too computationally expensive to be applied in real problems. In this work, a statistical physical-based gas–surface interaction model, which complies with the basic relations of boundary condition, is developed based on the framework of the washboard model. In virtue of its physical basis, this new model is capable of capturing some important relations/trends for which the classic empirical models fail to model correctly. As such, the new model is much more accurate than the classic models, and in the meantime is more efficient than MD simulations. Therefore, it can serve as a more accurate and efficient boundary condition for rarefied gas flow simulations. - Highlights: • The new physical-based gas–surface interaction model satisfies the basic relations of boundary condition so that it can be used in rarefied gas flow simulations. • The new physical model possesses several advantages comparing to the empirical gas–surface interaction models, hence it's a more accurate boundary condition for rarefied gas flow study. • The new physical model is a statistical model which can be efficiently implemented by Monte Carlo method. It's much more efficient comparing to the MD simulation.},

doi = {10.1016/J.JCP.2017.08.061},

journal = {Journal of Computational Physics},

issn = {0021-9991},

number = ,

volume = 352,

place = {United States},

year = {2018},

month = {1}

}