Transport coefficients of ions in electrolyte solutions by Brownian dynamics.

摘要: Transport coefficients of model electrolyte solutions are calculated using Brownian dynamics (BD) simulation methodology. We have implemented both equilibrium Brownian dynamics (EBD) and nonequilibrium Brownian dynamics (NEBD) to determine the self and distinct diffusion coefficients as well as the ionic conductivities for models of aqueous 1M NaCl, 0.5 MK SO , and 0.5 M CuSO solutions. Our results from these computer" experiments" are compared with those obtained from an integral equation approximation applied to the same models. We find that our simulation results are in good agreement with the integral equation theory for the model 1M NaCl solution, whereas the agreement is not as good for the 0.5 MK SO model and there are large discrepancies between the integral equation theory and the BD results for the model for 0.5 M CuSO .In addition, the novel NEBD technique that we …