A combined experimental and molecular dynamics study of the relation between the limiting molar conductivities and self-diffusion coefficients of acetonitrile solution

The empirical equation, lambda(infinity) similar to (D/T)(s), relates the limiting ionic molar conductivity (lambda(infinity)) 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.