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Article Dans Une Revue Journal of Molecular Liquids Année : 2000

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

Résumé

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.

Dates et versions

hal-02155493 , version 1 (13-06-2019)

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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, 2000, 85 (1-2), pp.45-55. ⟨10.1016/S0167-7322(99)00163-4⟩. ⟨hal-02155493⟩
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