A molecular dynamics simulation of the electrical conductivity behaviors of highly concentrated liquid ammoniates NaIalphaNH(3): comparison with experimental measurements

In this paper, we present a molecular dynamics simulation study devoted to the calculation of the electrical conductivities of highly concentrated liquid electrolytes as a function of their dilution. As an illustration, we give the first such study of the ammoniate NaIalphaNH(3). The theoretical results are presented together with experimental data obtained at 293 K, and show that the calculated conductivities are in agreement with the experimental values in the whole salt dilution range provided that correlations between the species in the solution are taken into account. Indeed, the usual Nernst-Einstein relation is a crude approximation to calculate accurately the conductivities in such high concentrated electrolytes.