Use of accurate diffusion and second virial coefficients to determine (m, 6, 8) potential parameters for nine binary noble gas systems

Arora, P.S.; Robjohns, H. L.; Dunlop, Peter J.

doi:10.1016/0378-4371(79)90032-3

Cited by 65 publications

(11 citation statements)

References 25 publications

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“…In Fig. 4, the theoretical results computed from the new ab initio Kr-He pair potential are compared with selected experimentally based diffusion data 19,[69][70][71][72][73][74][75] and with results obtained for the pair potentials from the literature. 15,19,20 Where necessary, the experimental data of ρ m D were calculated from the measured values for the diffusion coefficient and the pressure assuming ideal gas conditions.…”

Section: Binary Diffusionmentioning

confidence: 99%

“…At this particular temperature, the values obtained for the empirical pair potentials of Danielson and Keil 20 and Keil et al 19 are in close agreement with those calculated for the ab initio potential of the present work. This is due to the fact that the accurate diffusion data from the Dunlop group 19,73,75 were considered within the multi-property fitting procedure with large weights. The third-through fifthorder results are in agreement with the experimentally based correlation of Arora et al 75 within its stated uncertainty of 0.3%.…”

Section: Binary Diffusionmentioning

confidence: 99%

“…This is due to the fact that the accurate diffusion data from the Dunlop group 19,73,75 were considered within the multi-property fitting procedure with large weights. The third-through fifthorder results are in agreement with the experimentally based correlation of Arora et al 75 within its stated uncertainty of 0.3%. Staker and Dunlop 73 reported highly accurate pressure dependent diffusion coefficients measured with a Loschmidt cell at one mixture composition, x Kr = 0.1, at 300 K. They performed an extrapolation to the zero-density limiting value for ρ m D, which was assessed to have an uncertainty of 0.2% and is in perfect agreement with our theoretical prediction.…”

Section: Binary Diffusionmentioning

confidence: 99%

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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: Binary Diffusionmentioning

confidence: 99%

Section: Binary Diffusionmentioning

confidence: 99%

Section: Binary Diffusionmentioning

confidence: 99%

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

Jäger

Bich

2017

The Journal of Chemical Physics

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“…(m, 6,8) potentials [17] were obtained for the unlike interactions for each system from the above data using a technique which has previously been described [18]. (m, 6,8) potentials [17] were obtained for the unlike interactions for each system from the above data using a technique which has previously been described [18].…”

Section: Discussionmentioning

confidence: 99%

Diffusion and Thermal Diffusion in Some Binary Mixtures of the Major Components of Air

Robjohns

Dunlop

1984

Ber Bunsenges Phys Chem

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“…If this were a realistic system, the presence of the critical point would have physical consequences, with effects on the phase speed and the absorption parameter illustrated in figure 2. By using a value D = 0.5377 x 10"4 m2 s-1 (3.15) of the diffusion coefficient (Arora et al 1979) appropriate to a mixture of helium and xenon at 25 °C and a pressure of 1 bar, the critical frequency f2C = mc r predicted by the model is (Qc/ 2 n ) 55 MHz at 1 bar.…”

Section: H Armonic Disturbances In a Model Binary Gas Mixturementioning

confidence: 99%

Anomalous sound propagation and mode degeneracy in noble gas mixtures

1986

Proc. R. Soc. Lond. A

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In binary gas mixtures, the phase speed of sound usually varies slowly with frequency and gas composition. Huck and Johnson predict, however, that in mixtures of molecules of disparate molecular masses, anomalous dispersion should be possible: a large and rapid change in sound speed over a small composition range in the vicinity of a critical composition, and for frequencies higher than a critical frequency. The effect results from the predicted degeneracy of the sound mode with another possible mode of excitation at critical values of frequency and composition. Here sound adsorption and dispersion data are presented for helium-xenon mixtures, over a range of frequencies and compositions, which include the predicted critical region. Results are compared with improved theoretical predictions based on thirteen-moment equations using reliable intermolecular potentials. Experiment confirms mode degeneracy, and suggest nearly equal mole-fractions, and a frequency of ca . 70 MHz (at 25 °C and 1 bar (1 bar = 10 5 Pa)) as the critical values of composition and frequency.

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Use of accurate diffusion and second virial coefficients to determine (m, 6, 8) potential parameters for nine binary noble gas systems

Cited by 65 publications

References 25 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

Diffusion and Thermal Diffusion in Some Binary Mixtures of the Major Components of Air

Anomalous sound propagation and mode degeneracy in noble gas mixtures

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