LAUSR

Abstract The empirical equation, λ∞ ∼ (D/T)s, relates the limiting ionic molar conductivity (λ∞) to the self-diffusion coefficient (D) of a solvent in water and methanol, where s is a parameter and T is the temperature. In this paper, the applicability of the equation in an acetonitrile solution is investigated, and excellent agreement with the experimental data is established. Additionally, molecular dynamics simulations are applied to obtain the self-diffusion coefficients at various temperatures with great success. We show that our method combined with molecular dynamics simulations is valuable for calculating D and s.