The self-diffusion coefficients of liquid binary M-Si (M=Al, Fe, Mg and Au) alloy systems by first principles molecular dynamics simulation

Abstract A new transport property, the self-exchange velocity (SEV) of neighbouring unlike ions, has been evaluated from molecular dynamics simulations of molten LiCl, RbCl and LiRbCl2 at 1100 K and the mixture at 750 K. From the increase of the SEV's in the order Rb+ (pure salt) <Li+ (mixture) < Rb+ (mixture) < Li+ (pure salt), it is conjectured that there is a strong correlation between the SEV’s and the internal mobilities. An interpretation of the Chemla effect in its dependence on temperature is given. The pair correlation functions and the self-diffusion coefficients are also calculated and discussed.

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Mass dependence of the self diffusion coefficients in two equimolar binary liquid Lennard-Jones systems determined through molecular dynamics simulation

Molecular Physics ◽

10.1080/00268978100102711 ◽

1981 ◽

Vol 44 (3) ◽

pp. 665-675 ◽

Cited By ~ 51

Author(s):

Richard J. Bearman ◽

Donn L. Jolly

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Diffusion Coefficients ◽

The Self ◽

Dynamics Simulation ◽

Mass Dependence ◽

Self Diffusion ◽

Binary Liquid ◽

Lennard Jones

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Estimation of the Enrichment of Cs in Molten Chloride and Fluoride Systems by Molecular Dynamics Simulation

Zeitschrift für Naturforschung A ◽

10.1515/zna-2001-0309 ◽

2001 ◽

Vol 56 (3-4) ◽

pp. 279-287 ◽

Cited By ~ 1

Author(s):

Masahiko Matsumiya ◽

Ryuzo Takagi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Diffusion Coefficients ◽

The Self ◽

Dynamics Simulation ◽

Molten Chloride ◽

Self Diffusion ◽

Metallic Fuels ◽

Relative Differences ◽

Pyrochemical Reprocessing

Abstract For the pyrochemical reprocessing of spent metallic fuels in molten salt baths it is of importance to estimate the enrichment degree of Cs. A molecular dynamics simulation has been executed on molten (Li, Na, Cs)Cl at 900 K and (Li, Na, Cs)F at 925 K for various compositions in order to calculate the relative differences in the internal cation mobilities of Cs in molten LiCl-NaCl equimolar mixtures and the LiF-NaF eutectic. According to these results the self-exchange velocities of Li+, Na+ and Cs+ with respect to Cl- and F- have similar tendencies at each composition, and Cs can be enriched effectively up to xCs = 0.5 -0.6 in LiCl-NaCl melts. In addition, the sequence of the calculated self-diffusion coefficients for various compositions was in a fair agreement with that of the obtained self-exchange velocities.

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A Molecular Dynamics Simulation of the Molten Ternary System (Li, K, Cs)Cl

Zeitschrift für Naturforschung A ◽

10.1515/zna-2000-11-1203 ◽

2000 ◽

Vol 55 (11-12) ◽

pp. 856-860 ◽

Cited By ~ 7

Author(s):

Masahiko Matsumiya ◽

Ryuzo Takagi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ternary System ◽

Diffusion Coefficients ◽

Pair Correlation ◽

The Self ◽

Dynamics Simulation ◽

Eutectic System ◽

Self Diffusion ◽

Dynamics Simulations

The self-exchange velocity (SEV) of neighboring unlike ions, has been evaluated by molecular dynamics simulations of molten CsCl, (Li, K)C1 and (Li, K, Cs)Cl at 673 K. From the increase of the SEV's in the same order as the internal mobilities it is conjectured that there is a strong correlation between these two properties. The pair correlation functions, and the self-diffusion coefficients and the SEV's of Li+, K+, and Cs+ with reference to Cl- have also been calculated. The results allow to conclude that the self-exchange velocity of the cations become vCs < vK < vLi at xCs =0.1 and vLi < vK < vCs at xCs > 0.4. The sequence of the self-diffusion coefficients agrees with that of the SEV's. The results enable to conclude that it is possible to enrich Cs at up to xCs ~ 0.3 - 0.4 in the molten LiCl-KCl eutectic system.

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