Evaluation of effective ion-ion potentials in aqueous electrolytes

Phys Rev E Stat Nonlin Soft Matter Phys. 2002 Apr;65(4 Pt 1):041202. doi: 10.1103/PhysRevE.65.041202. Epub 2002 Mar 28.

Abstract

We present high-accuracy simulation data for ion-ion radial distribution functions in NaCl aqueous electrolyte. From the data we evaluate ion-ion effective potentials via inverse Monte Carlo simulation procedure. Alternatively, we first evaluate effective direct correlation functions and then obtain effective potentials using the hypernetted-chain (HNC) approximation. Both methods are in excellent agreement, indicating that HNC approximation performs well with effective ion-ion potentials in aqueous solutions.