Brownian dynamics simulations of electrolyte mixtures: computation of transport coefficients and comparison with an analytical transport theory

Abstract : We present results of Brownian dynamics simulations of NaCl/KCl mixtures for a total molality of 0.5 mol kg−1, including hydrodynamic interactions. The electrical conductivity and the self-diffusion coefficients are compared to experimental data. We also compare these results to theoretical calculations of the conductivity, based on the solution of Fuoss-Onsager continuity equations using mean spherical approximation (MSA) equilibrium pair distribution functions. In particular, the influence of relaxation and electrophoretic effects will be both studied by simulation and analytical theory.
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https://hal.archives-ouvertes.fr/hal-02155493
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Submitted on : Thursday, June 13, 2019 - 4:07:39 PM
Last modification on : Thursday, July 4, 2019 - 11:00:08 AM

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M. Jardat, S. Durand-Vidal, P. Turq, G.R. Kneller. Brownian dynamics simulations of electrolyte mixtures: computation of transport coefficients and comparison with an analytical transport theory. Journal of Molecular Liquids, Elsevier, 2000, 85 (1-2), pp.45-55. ⟨10.1016/S0167-7322(99)00163-4⟩. ⟨hal-02155493⟩

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