Calculation of the transport properties of carbon dioxide. I. Shear viscosity, viscomagnetic effects, and self-diffusion

2002 ◽  
Vol 117 (5) ◽  
pp. 2151-2160 ◽  
Author(s):  
Steffen Bock ◽  
Eckard Bich ◽  
Eckhard Vogel ◽  
Alan S. Dickinson ◽  
Velisa Vesovic
Keyword(s):  
Carbon Dioxide ◽  
Transport Properties ◽  
Shear Viscosity ◽  
Self Diffusion

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.

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.

Transport properties of helium near the liquid-vapor critical point. IV. The shear viscosity of3He and4He

1987 ◽  
Vol 67 (3-4) ◽  
pp. 237-289 ◽  
Author(s):  
Charles C. Agosta ◽  
Suwen Wang ◽  
L. H. Cohen ◽  
H. Meyer
Keyword(s):  
Transport Properties ◽  
Critical Point ◽  
Shear Viscosity ◽  
Liquid Vapor

Effects of carbon dioxide-induced plasticization on the gas transport properties of glassy polyimide membranes

2007 ◽  
Vol 298 (1-2) ◽  
pp. 147-155 ◽  
Author(s):  
Shinji Kanehashi ◽  
Tsutomu Nakagawa ◽  
Kazukiyo Nagai ◽  
Xavier Duthie ◽  
Sandra Kentish ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Transport Properties ◽  
Gas Transport ◽  
Gas Transport Properties ◽  
Polyimide Membranes

Self-diffusion, velocity cross-correlation, distinct diffusion and resistance coefficients of the ionic liquid [BMIM][Tf2N] at high pressure

2015 ◽  
Vol 17 (37) ◽  
pp. 23977-23993 ◽  
Author(s):  
Kenneth R. Harris ◽  
Mitsuhiro Kanakubo
Keyword(s):  
High Pressure ◽  
Ionic Liquid ◽  
Transport Properties ◽  
Diffusion Coefficients ◽  
Cross Correlation ◽  
Diffusion Velocity ◽  
Self Diffusion ◽  
Scaling Parameters ◽  
Resistance Coefficients ◽  
Viscosity Dependence

Distinct diffusion coefficients for 1-alkyl-3-imidazolium [Tf2N] salts show very similar viscosity dependence; thermodynamic scaling parameters for the reduced transport properties are equal.

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