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

• Published in: International journal of heat and mass transfer Vol. 145; p. 118765
• Main Authors: Zhu, Lianhua, Wu, Lei, Zhang, Yonghao, Sharipov, Felix
• Format: Journal Article
• Language: English
• Published: Oxford Elsevier Ltd 01.12.2019; Elsevier BV
• Subjects: Ab initio potential; Boltzmann transport equation; Computer simulation; Couette flow; Cross-sections; Cryogenic temperature; Differential equations; Direct simulation Monte Carlo; Direct simulation Monte Carlo method; Gas flow; Heat flux; Heat transfer; Helium; Mathematical analysis; Neon; Quantum mechanics; Quantum scattering; Rarefied gases; Scattering; Shear stress; Simulation; Source code; Weight reduction; Direct simulation Monte Carlo; Ab initio potential; Quantum scattering; Heat transfer
• ISSN: 0017-9310; 1879-2189
• DOI: 10.1016/j.ijheatmasstransfer.2019.118765

•The DSMC method with ab initio potentials is used to study the Couette and Fourier flows of rarefied He-Ne mixture.•Both classical and quantum approaches are used in the interatomic interaction.•The quantum effects at cryogenic temperatures are examined.•The collision procedure with ab initio potentials has been implemented as a sub-model of the dsmcFoam+ solver. 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.