Transport coefficients of ions in electrolyte solutions by Brownian dynamics

Thesis/Dissertation · Wed Jan 01 04:00:00 EST 1992

OSTI ID:7075369

Wood, M D

Transport coefficients of model electrolyte solutions are calculated using Brownian dynamics (BD) simulation methodology. The authors 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, 0.5M K[sub 2]SO[sub 4], and 0.5M CuSO[sub 4] solutions. The results from these computer experiments are compared with those obtained from an integral equation approximation applied to the same models. They find that the 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 0.5M K[sub 2]SO[sub 4] model and there are large discrepancies between the integral equation theory and the BD results for the model for 0.5M CuSO[sub 4]. In addition, the novel NEBD technique that was developed was used to explore the nonequilibrium structural properties of these model solutions. The authors find that the two particle distribution function showed a significant angular dependence in the presence of an electric field.

• Research Organization: State Univ. of New York, Stony Brook, NY (United States)
• OSTI ID: 7075369
• Country of Publication: United States
• Language: English

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