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

✍ Scribed by M. Jardat; S. Durand-Vidal; P. Turq; G.R. Kneller

• Book ID: 104304126
• Publisher: Elsevier Science
• Year: 2000
• Tongue: English
• Weight: 524 KB
• Volume: 85
• Category: Article
• ISSN: 0167-7322
• DOI: 10.1016/s0167-7322(99)00163-4

✦ Synopsis

We present results of Brownian dynamics simulations of NaC1/KCI 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.