Correlation of dense fluid self-diffusion, shear viscosity, and thermal conductivity coefficients

1995 ◽  
Vol 16-16 (1) ◽  
pp. 155-165 ◽  
Author(s):  
K. R. Harris
Keyword(s):  
Thermal Conductivity ◽  
Shear Viscosity ◽  
Self Diffusion ◽  
Dense Fluid

Dense fluid shear viscosity and thermal conductivity—the excess

AIChE Journal ◽  
1975 ◽  
Vol 21 (2) ◽  
pp. 410-411 ◽  
Author(s):  
William T. Ashurst ◽  
William G. Hoover
Keyword(s):  
Thermal Conductivity ◽  
Shear Viscosity ◽  
Fluid Shear ◽  
Dense Fluid

Ab initio Calculation of Transport Properties of Supercritical Carbon Dioxide

1998 ◽  
Vol 63 (8) ◽  
pp. 1177-1186 ◽  
Author(s):  
Gerold Steinebrunner ◽  
Anthony J. Dyson ◽  
Barbara Kirchner ◽  
Hanspeter Huber
Keyword(s):  
Carbon Dioxide ◽  
Thermal Conductivity ◽  
Ab Initio ◽  
Transport Properties ◽  
Shear Viscosity ◽  
Center Of Mass ◽  
Diffusion Constant ◽  
Intermolecular Potential ◽  
Einstein Relation ◽  
Self Diffusion

Self diffusion, shear viscosity and thermal conductivity of carbon dioxide are determined fully ab initio using two different intermolecular potential energy surfaces. These properties are calculated using the time-correlation formalism in classical equilibrium molecular dynamics simulations. The self diffusion constant is in addition determined from the Einstein relation. For the shear viscosity we use two different models of momentum localization: at the center of mass of the molecules, or at each atom. For the thermal conductivity we apply the formulae for rigid and flexible molecules assuming energy localization at the center of mass of the molecules. The results obtained are in good agreement with experiment. A fully ab initio calculation of transport properties allows for a prediction of these quantities even at state points where experiments are hardly possible.

Transport coefficients of the Lennard–Jones fluid by molecular dynamics

1986 ◽  
Vol 64 (7) ◽  
pp. 773-781 ◽  
Author(s):  
D. M. Heyes
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Bulk Viscosity ◽  
Shear Viscosity ◽  
Diffusion Coefficients ◽  
Transport Coefficients ◽  
The Self ◽  
Nonequilibrium Molecular Dynamics ◽  
Self Diffusion ◽  
Lennard Jones

New nonequilibrium molecular dynamics (MD) calculations of the shear viscosity, bulk viscosity, and thermal conductivity are presented. Together with the self-diffusion coefficients obtained from equilibrium MD, the success of the Dymond–Batchinski expressions for the density and temperature dependence of these transport coefficients is demonstrated.The shear viscosity and self-diffusion coefficients are very good probes for the approach point of the solid-to-liquid phase change. The bulk viscosity and thermal conductivity are less useful in this respect.

scholarly journals Transport Coefficients of Hyperonic Neutron Star Cores

Universe ◽  
2021 ◽  
Vol 7 (6) ◽  
pp. 203
Author(s):  
Peter Shternin ◽  
Isaac Vidaña
Keyword(s):  
Thermal Conductivity ◽  
Neutron Star ◽  
Shear Viscosity ◽  
Transport Coefficients ◽  
Dense Matter ◽  
Baryon Number ◽  
Nucleon Nucleon ◽  
Total Thermal Conductivity ◽  
Nucleon Force ◽  
Density Region

We consider transport properties of the hypernuclear matter in neutron star cores. In particular, we calculate the thermal conductivity, the shear viscosity, and the momentum transfer rates for npΣ−Λeμ composition of dense matter in β–equilibrium for baryon number densities in the range 0.1–1 fm−3. The calculations are based on baryon interactions treated within the framework of the non-relativistic Brueckner-Hartree-Fock theory. Bare nucleon-nucleon (NN) interactions are described by the Argonne v18 phenomenological potential supplemented with the Urbana IX three-nucleon force. Nucleon-hyperon (NY) and hyperon-hyperon (YY) interactions are based on the NSC97e and NSC97a models of the Nijmegen group. We find that the baryon contribution to transport coefficients is dominated by the neutron one as in the case of neutron star cores containing only nucleons. In particular, we find that neutrons dominate the total thermal conductivity over the whole range of densities explored and that, due to the onset of Σ− which leads to the deleptonization of the neutron star core, they dominate also the shear viscosity in the high density region, in contrast with the pure nucleonic case where the lepton contribution is always the dominant one.

scholarly journals Investigation of Microscopic Structure and Ion Dynamics in Liquid Li(Na, K)EutecticCl Systems by Molecular Dynamics Simulation

2018 ◽  
Vol 8 (10) ◽  
pp. 1874 ◽  
Author(s):  
Jie Wu ◽  
Jia Wang ◽  
Haiou Ni ◽  
Guimin Lu ◽  
Jianguo Yu
Keyword(s):  
Molecular Dynamics ◽  
Ionic Conductivity ◽  
Shear Viscosity ◽  
Ion Pairs ◽  
Liquid Structure ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Molten Chloride ◽  
Ion Clusters ◽  
Self Diffusion

Molten chloride salts are the main components in liquid metal batteries, high-temperature heat storage materials, heat transfer mediums, and metal electrolytes. In this paper, interest is centered on the influence of the LiCl component and temperature on the local structure and transport properties of the molten LiCl-NaCl-KCl system over the temperature range of 900 K to 1200 K. The liquid structure and properties have been studied across the full composition range by molecular dynamics (MD) simulation of a sufficient length to collect reliable values, such as the partial radial distribution function, angular distribution functions, coordination numbers distribution, density, self-diffusion coefficient, ionic conductivity, and shear viscosity. Densities obtained from simulations were underestimated by an average 5.7% of the experimental values. Shear viscosities and ionic conductivity were in good agreement with the experimental data. The association of all ion pairs (except for Li-Li and Cl-Cl) was weakened by an increasing LiCl concentration. Ion clusters were formed in liquids with increasing temperatures. The self-diffusion coefficients and ionic conductivity showed positive dependences on both LiCl concentration and temperature, however, the shear viscosity was the opposite. By analyzing the hydrodynamic radii of each ion and the coordination stability of cation-anion pairs, it was speculated that ion clusters could be the cation-anion coordinated structure and affected the macro properties.

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