Study on the transport properties of aqueous electrolyte solution by brownian dynamics simulation

Brownian dynamics simulation was carried out to study the electrolyte solution. The effect of hydrodynamic interactions was taken into account and an acceptance criterion known from the Smart Monte Carlo method was combined with the traditional method. The radial distribution functions for both like and unlike-ion interactions were calculated at different concentration and temperature and compared with those from HNC integral equation. The molar conductivity of sodium chloride and potassium chloride aqueous solution was also obtained and compared with the experiment values. In our simulation, the solvent-averaged interaction potential between the ions was modeled by pairwise repulsive soft-core interactions and Coulomb forces that were handled by Ewald summation technique. It is found that the hydrodynamic interactions have no effect on the structure properties in contrast with an obvious effect on transporting properties. Good agreement between simulation results and the corresponding values from experiment was achieved by including hydrodynamic interactions.