Structure of nonaqueous electrolyte solutions by small-angle neutron scattering, hypernetted chain, and Brownian dynamics

Publisher Website
Google Scholar
Abstract
Small-angle neutron scattering from solutions of n-tetrapentylammonium bromide in deuterated acetonitrile was studied at room temperature for concentrations between 0.17 and 1.01 M. The hypernetted chain (HNC) integral equation with solvent-averaged pair potentials was used to describe both the scattering spectra and the osmotic coefficient of the nondeuterated solutions. It is shown that the so-called Friedman–Gurney potential can be replaced by a simple soft sphere potential in order to reproduce the scattering data. The results give a new insight into the structure and the distribution of ions. Within statistical uncertainties Brownian dynamics simulations for the same pair potentials lead to correlation functions similar to those given by HNC.