A comparison between computer simulation and theoretical results for ionic solutions

In this paper the reference hypernetted-chain (RHNC) and reference linearized hypernetted-chain (RLHNC) theories for 1 : 1 electrolytes solutions are compared with molecular dynamics (MD) simulations at ∼ 1 M. It is shown that the theoretical results and MD calculations are generally in good agreement for the solvent-solvent and ion-solvent correlation functions. For the solutions considered the full RHNC theory does not greatly improve upon the RLHNC approximation, but it does give significantly more accurate results for the ion-solvent correlations and for the dielectric constant. Convergence difficulties in the MD calculations prevent an unambiguous evaluation of the theoretical predictions for the ion-ion structure and a discussion of this problem is given.