Thermophysical properties of hydrogen-helium mixtures: Re-examination of the mixing rules via quantum molecular dynamics simulations

He, X. T.; Zhang, Ping

doi:10.1103/physreve.88.033106

Cited by 10 publications

(1 citation statement)

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“…The results of these methods depend on one or two parameters, but the electron quantum effects are not included. Quantum molecular dynamics (QMD) [11][12][13][14] simulations, which treat the nuclei classically and the electrons quantum-mechanically by using the density functional theory (DFT), have proved to be appropriate for describing the transport property 7,[15][16][17][18] and equation of state, [19][20][21][22] but these methods are computationally expensive, particularly at high temperature. The path integral Monte Carlo method [23][24][25][26] and molecular dynamics [27][28][29] can also give an appropriate description of the properties in the warm dense regime, however, the method is also computationally expensive and applied only to low-Z elements such as H, He, C, and H 2 O (Ref.…”

Section: Introductionmentioning

confidence: 99%

Equations of state and transport properties of mixtures in the warm dense regime

et al. 2015

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We have performed average-atom molecular dynamics to simulate the CH and LiH mixtures in the warm dense regime, and obtained equations of state and the ionic transport properties. The electronic structures are calculated by using the modified average-atom model, which have included the broadening of energy levels, and the ion-ion pair potentials of mixtures are constructed based on the temperature-dependent density functional theory. The ionic transport properties, such as ionic diffusion and shear viscosity, are obtained through the ionic velocity correlation functions. The equations of state and transport properties for carbon, hydrogen and lithium, hydrogen mixtures in a wide region of density and temperature are calculated. Through our computing the average ionization degree, average ion-sphere diameter and transition properties in the mixture, it is shown that transport properties depend not only on the ionic mass but also on the average ionization degree.

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Section: Introductionmentioning

confidence: 99%

Equations of state and transport properties of mixtures in the warm dense regime

et al. 2015

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Mixture of hydrogen and methane under planetary interior conditions

Roy,

Bergermann,

Bethkenhagen

et al. 2024

Phys. Chem. Chem. Phys.

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Benchmarking the diffusion and viscosity of H-He mixtures in warm dense matter regime by quantum molecular dynamics simulations

Zhang

et al. 2017

Physics of Plasmas

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Quantum molecular dynamics simulations for self-diffusion, mutual-diffusion, and viscosities of hydrogen-helium (H-He) mixtures are investigated to benchmark the standard theoretical models in the warm dense matter regime. We carefully examine the differences in velocity autocorrelation functions (VACFs) between the mixtures and pure hydrogen or helium. The VACFs for the mixtures exhibit oscillatory features, which however are absent for pure species. At low temperatures, the VACFs of H in H-He mixtures have a negative correlation region, which results in an obviously smaller self-diffusion of H in H-He mixtures compared to that in a pure H system. The calculated self-diffusion coefficients of H and He in H-He mixtures show much different behaviors with the variation of the composition of He (XHe): the self-diffusion coefficients of He increase monotonously with increasing XHe, whereas the self-diffusion coefficients of H generally decrease with the increase in XHe. The viscosities are smaller for the H-He mixtures with a more helium content. These diffusion and viscosity coefficients are used as a benchmark to check some analytical models based on the one component plasma or the Yukawa one component plasma.

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Thermophysical properties of hydrogen-helium mixtures: Re-examination of the mixing rules via quantum molecular dynamics simulations

Cited by 10 publications

References 58 publications

Equations of state and transport properties of mixtures in the warm dense regime

Equations of state and transport properties of mixtures in the warm dense regime

Mixture of hydrogen and methane under planetary interior conditions

Benchmarking the diffusion and viscosity of H-He mixtures in warm dense matter regime by quantum molecular dynamics simulations

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