Transport in electrolytes using the mean spherical approximation: Electrical conductance and self-diffusion coefficient as a function of concentration in solutions

Author(s):  
Pierre Turq ◽  
Olivier Bernard ◽  
Werner Kunz ◽  
Lesser Blum
MRS Advances ◽  
2016 ◽  
Vol 1 (30) ◽  
pp. 2167-2172
Author(s):  
Norie Matsubara ◽  
Shinji Munetoh ◽  
Osamu Furukimi

ABSTRACTIn this study, we have investigated a behavior of particle with diameter several ten nanometers size at the time of heating on an atomic scale by numerical analysis using the molecular dynamics (MD) simulation. On solving the equation of motion, the Langevin equation was adopted. The Finnis-Sinclair potential, which can well reproduce the mechanical properties of a BCC-metal, was used as the interatomic force. We determined the relationship between the melting point (Tm) of the nano-sized particles and its diameter by MD simulations. We have also investigated the self-diffusion coefficient of each atom-forming at a temperature larger or less than Tm of the submicron-size metal particles . As a result, even in case of heating at a temperature larger than Tm, the mean self-diffusion coefficient at the center of a particle was 10-7–10-6 cm2/sec. On the other hand, at the surface layer of the particle was two to three orders of magnitude larger than that at the center. Those particles were in a quasi-molten state. It is conceivable that the thickness of the surface layer can explain a phenomenon that sintering progresses as the heating temperature increases.


1967 ◽  
Vol 22 (2) ◽  
pp. 213-214 ◽  
Author(s):  
Arnold Kvist ◽  
Ulf Trolle

The self-diffusion coefficient of the lithium ion in cubic lithium sulphate has been measured from 640 to 790°C. From electrical conductivity and electromigration experiments it has been found that several cations are moving in phase and the mean value of the number of ions in each group has been estimated to be about 2.0. The measurements of the self-diffusion coefficient indicate that we also have transport mechanisms, which contribute more to the diffusion than to the electrical conduction.


Metals ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 1651
Author(s):  
Nikolay Dubinin

The recently developed by us semi-analytical representation of the mean spherical approximation in conjunction with the linear trajectory approximation is applied to the quantitative study of self-diffusivities in liquid Cu, Ag and Au at different temperatures. The square-well model is employed for the description of the interatomic pair interactions in metals under study. It is found that our theoretical results are in good agreement with available experimental and computer-simulation data and can be considered as a prediction when such data are absent.


1992 ◽  
Vol 96 (1) ◽  
pp. 398-403 ◽  
Author(s):  
Olivier Bernard ◽  
Werner Kunz ◽  
Pierre Turq ◽  
Lesser Blum

2008 ◽  
Vol 73 (3) ◽  
pp. 424-438 ◽  
Author(s):  
Douglas J. Henderson ◽  
Osvaldo H. Scalise

The mean spherical approximation (MSA) is of interest because it produces an integral equation that yields useful analytical results for a number of fluids. One such case is the Yukawa fluid, which is a reasonable model for a simple fluid. The original MSA solution for this fluid, due to Waisman, is analytic but not explicit. Ginoza has simplified this solution. However, Ginoza's result is not quite explicit. Some years ago, Henderson, Blum, and Noworyta obtained explicit results for the thermodynamic functions of a single-component Yukawa fluid that have proven useful. They expanded Ginoza's result in an inverse-temperature expansion. Even when this expansion is truncated at fifth, or even lower, order, this expansion is nearly as accurate as the full solution and provides insight into the form of the higher-order coefficients in this expansion. In this paper Ginoza's implicit result for the case of a rather special mixture of Yukawa fluids is considered. Explicit results are obtained, again using an inverse-temperature expansion. Numerical results are given for the coefficients in this expansion. Some thoughts concerning the generalization of these results to a general mixture of Yukawa fluids are presented.


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