Ab initio calculation of rarefied flows of helium-neon mixture: classical vs quantum scatterings

Lianhua Zhu, Lei Wu, Yonghao Zhang, Felix Sharipov

Research output: Contribution to journalArticle

Abstract

In order to faithfully simulate rarefied gas flows of light-weight molecules at cryogenic temperatures down to several kelvins, the Boltzmann equation with the differential cross section calculated from the realistic intermolecular potential should be applied. In the present work, the direct simulation Monte Carlo (DSMC) method with ab initio intermolecular potentials is first implemented into the open-source software dsmcFoam+ for the simulation of general rarefied gas flows. Then, Fourier and Couette flows of the helium-neon mixture are studied for the temperature ranging from 10 K to 2000 K, where the differential cross sections calculated from both classical and quantum mechanics have been used. Our simulation results show that the quantum scattering effects on the heat flux and shear stress are non-negligible when the equilibrium temperature is lower than 500 K. Also, for the Fourier flow, the mole fraction distributions calculated from the quantum scattering are significantly different from those of classical scattering.

LanguageEnglish
Article number118765
Number of pages11
JournalInternational Journal of Heat and Mass Transfer
Volume145
Early online date27 Sep 2019
DOIs
Publication statusE-pub ahead of print - 27 Sep 2019

Fingerprint

Neon
Helium
neon
rarefied gases
helium
Scattering
gas flow
Flow of gases
scattering
simulation
Boltzmann equation
Couette flow
Quantum theory
classical mechanics
cross sections
cryogenic temperature
Cryogenics
Temperature
shear stress
Monte Carlo method

Keywords

  • quantum scattering
  • heat transfer
  • direct simulation Monte Carlo
  • ab-initio potential

Cite this

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title = "Ab initio calculation of rarefied flows of helium-neon mixture: classical vs quantum scatterings",
abstract = "In order to faithfully simulate rarefied gas flows of light-weight molecules at cryogenic temperatures down to several kelvins, the Boltzmann equation with the differential cross section calculated from the realistic intermolecular potential should be applied. In the present work, the direct simulation Monte Carlo (DSMC) method with ab initio intermolecular potentials is first implemented into the open-source software dsmcFoam+ for the simulation of general rarefied gas flows. Then, Fourier and Couette flows of the helium-neon mixture are studied for the temperature ranging from 10 K to 2000 K, where the differential cross sections calculated from both classical and quantum mechanics have been used. Our simulation results show that the quantum scattering effects on the heat flux and shear stress are non-negligible when the equilibrium temperature is lower than 500 K. Also, for the Fourier flow, the mole fraction distributions calculated from the quantum scattering are significantly different from those of classical scattering.",
keywords = "quantum scattering, heat transfer, direct simulation Monte Carlo, ab-initio potential",
author = "Lianhua Zhu and Lei Wu and Yonghao Zhang and Felix Sharipov",
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TY - JOUR

T1 - Ab initio calculation of rarefied flows of helium-neon mixture

T2 - International Journal of Heat and Mass Transfer

AU - Zhu, Lianhua

AU - Wu, Lei

AU - Zhang, Yonghao

AU - Sharipov, Felix

PY - 2019/9/27

Y1 - 2019/9/27

N2 - In order to faithfully simulate rarefied gas flows of light-weight molecules at cryogenic temperatures down to several kelvins, the Boltzmann equation with the differential cross section calculated from the realistic intermolecular potential should be applied. In the present work, the direct simulation Monte Carlo (DSMC) method with ab initio intermolecular potentials is first implemented into the open-source software dsmcFoam+ for the simulation of general rarefied gas flows. Then, Fourier and Couette flows of the helium-neon mixture are studied for the temperature ranging from 10 K to 2000 K, where the differential cross sections calculated from both classical and quantum mechanics have been used. Our simulation results show that the quantum scattering effects on the heat flux and shear stress are non-negligible when the equilibrium temperature is lower than 500 K. Also, for the Fourier flow, the mole fraction distributions calculated from the quantum scattering are significantly different from those of classical scattering.

AB - In order to faithfully simulate rarefied gas flows of light-weight molecules at cryogenic temperatures down to several kelvins, the Boltzmann equation with the differential cross section calculated from the realistic intermolecular potential should be applied. In the present work, the direct simulation Monte Carlo (DSMC) method with ab initio intermolecular potentials is first implemented into the open-source software dsmcFoam+ for the simulation of general rarefied gas flows. Then, Fourier and Couette flows of the helium-neon mixture are studied for the temperature ranging from 10 K to 2000 K, where the differential cross sections calculated from both classical and quantum mechanics have been used. Our simulation results show that the quantum scattering effects on the heat flux and shear stress are non-negligible when the equilibrium temperature is lower than 500 K. Also, for the Fourier flow, the mole fraction distributions calculated from the quantum scattering are significantly different from those of classical scattering.

KW - quantum scattering

KW - heat transfer

KW - direct simulation Monte Carlo

KW - ab-initio potential

U2 - 10.1016/j.ijheatmasstransfer.2019.118765

DO - 10.1016/j.ijheatmasstransfer.2019.118765

M3 - Article

VL - 145

JO - International Journal of Heat and Mass Transfer

JF - International Journal of Heat and Mass Transfer

SN - 0017-9310

M1 - 118765

ER -