Transport coefficients of helium-argon mixture based on <i>ab initio</i> potential

Sharipov, Felix; Benites, Victor J.

doi:10.1063/1.4933327

Cited by 27 publications

(11 citation statements)

References 28 publications

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“…Unfortunately, they did not include a quantum-mechanical treatment of the collision behavior and neglected the effects beyond the second-order approximation of the kinetic theory. A recent study by Sharipov and Benites 26 is concerned with transport properties for the argon-helium system, where results were reported for the 5th-, 12th-, and 20th-order approximations. No effects could be observed beyond the 12th-order approximation for any of the investigated properties.…”

Section: Introductionmentioning

confidence: 99%

Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials

Jäger

Bich

2017

The Journal of Chemical Physics

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A new potential energy curve for the krypton-helium atom pair was developed using supermolecular ab initio computations for 34 interatomic distances. Values for the interaction energies at the complete basis set limit were obtained from calculations with the coupled-cluster method with single, double, and perturbative triple excitations and correlation consistent basis sets up to sextuple-zeta quality augmented with mid-bond functions. Higher-order coupled-cluster excitations up to the full quadruple level were accounted for in a scheme of successive correction terms. Core-core and core-valence correlation effects were included. Relativistic corrections were considered not only at the scalar relativistic level but also using full four-component Dirac-Coulomb and Dirac-Coulomb-Gaunt calculations. The fitted analytical pair potential function is characterized by a well depth of 31.42 K with an estimated standard uncertainty of 0.08 K. Statistical thermodynamics was applied to compute the krypton-helium cross second virial coefficients. The results show a very good agreement with the best experimental data. Kinetic theory calculations based on classical and quantum-mechanical approaches for the underlying collision dynamics were utilized to compute the transport properties of krypton-helium mixtures in the dilute-gas limit for a large temperature range. The results were analyzed with respect to the orders of approximation of kinetic theory and compared with experimental data. Especially the data for the binary diffusion coefficient confirm the predictive quality of the new potential. Furthermore, inconsistencies between two empirical pair potential functions for the krypton-helium system from the literature could be resolved.

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Section: Introductionmentioning

confidence: 99%

Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials

Jäger

Bich

2017

The Journal of Chemical Physics

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“…ij in the Ω-integrals ( 16) have been calculated applying the classical theory of interatomic collisions [6] for the nodes (22) of the energy E with the relative numerical error less than 10 −5 . A comparison of the viscosity based on the quantum approach with that based on the classical one is shown in Figure 3.…”

Section: Resultsmentioning

confidence: 99%

“…The technique to calculate viscosity and thermal conductivity for binary gaseous mixtures is well elaborated and published in numerous papers, see e.g., Refs. [1][2][3][4][5][6][7][8]. The approach of these works is based on the Chapman-Enskog method [9,10] applied to a system of the kinetic Boltzmann equations.…”

Section: Introductionmentioning

confidence: 99%

Transport coefficients of multi-component mixtures of noble gases based on ab initio potentials. Viscosity and thermal conductivity

Sharipov,

Benites

2020

Preprint

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The viscosity and thermal conductivity of binary, ternary and quaternary mixtures of helium, neon, argon, and krypton at low density are computed for wide ranges of temperature and molar fractions, applying the Chapman-Enskog method. Ab initio interatomic potentials are employed in order to calculate the omega-integrals. The relative numerical errors of the viscosity and thermal conductivity do not exceed 10 −6 and 10 −5 , respectively. The relative uncertainty related to the interatomic potential is about 0.1%. A comparison of the present data with results reported in other papers available in the literature shows a significant improvement of accuracy of the transport coefficients considered here.

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“…The DCS is calculated according to both quantum [19,20] and classical mechanics [17,48]. Due to the complexity of calculating the DCS from the ab initio potentials, the deflection angles for a series of discrete relative velocities g i have been pre-calculated as two-dimensional matrices for each type of collision pairs (He-He, He-Ne, and Ne-Ne) with both classical and quantum scattering.…”

Section: Deflection Angle and Total Cross-sectionmentioning

confidence: 99%

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

Zhu

Zhang

et al. 2019

International Journal of Heat and Mass Transfer

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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 dsmc-Foam+ 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.

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Transport coefficients of helium-argon mixture based on ab initio potential

Cited by 27 publications

References 28 publications

Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials

Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials

Transport coefficients of multi-component mixtures of noble gases based on ab initio potentials. Viscosity and thermal conductivity

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

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