caa a22 4500 378924893 CHVBK 20180305123614.0 cr unu---uuuuu 161128e20040601xx s 000 0 eng 10.1524/zpch.218.6.699.33458 doi (NATIONALLICENCE)gruyter-10.1524/zpch.218.6.699.33458 Brownian Simulations Contribution to the Study of Ionic Dynamics in Aqueous Solutions [Elektronische Daten] [Marie Jardat, Pierre Turq] We review some results concerning the dynamics of ionic solutions that we have recently obtained by Brownian dynamics simulations; we also present new results concerning the dynamical behavior of asymmetrical electrolytes (1-10 and 2-20 electrolytes). The Brownian dynamics treats the solution in the framework of the continuous solvent model, with a ‘soft-core' version of the primitive model. Both direct interactions and hydrodynamic interactions between solutes are taken into account in the calculations. The method allows one to obtain the self-diffusion coefficient of each ion and the electrical conductivity of the solution. The computed transport coefficients are in good agreement with experimental determinations in various cases (in aqueous solutions of 1-1 electrolytes as well as in aqueous solutions of micelles). We show that hydrodynamic interactions must be taken into account to obtain electrical conductivities in agreement with experiments. The effect of hydrodynamic interactions on the self-diffusion is also striking, especially in solutions of asymmetrical electrolytes. If this effect remains weak in simple electrolyte solutions and for small ions in 1-20 and 2-20 electrolyte solutions, it is great for macroions in latter solutions (increase of about 15 to 40%). © 2004 Oldenbourg Wissenschaftsverlag GmbH Thermodynamics & statistical physics nationallicence Laboratory techniques, experiments nationallicence Physical chemistry nationallicence Jardat Marie aut Turq Pierre aut Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics Oldenbourg Wissenschaftsverlag GmbH 218/6/2004(2004-06-01), 699-708 0942-9352 218:6/2004<699 2004 218 zpch https://doi.org/10.1524/zpch.218.6.699.33458 text/html Onlinezugriff via DOI 1 research article jats NATIONALLICENCE 856 40 https://doi.org/10.1524/zpch.218.6.699.33458 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Jardat Marie aut NATIONALLICENCE 700 1- Turq Pierre aut NATIONALLICENCE 773 0- Zeitschrift für Physikalische Chemie/International journal of research in physical chemistry and chemical physics Oldenbourg Wissenschaftsverlag GmbH 218/6/2004(2004-06-01), 699-708 0942-9352 218:6/2004<699 2004 218 zpch CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-gruyter