Fig. 3
From: A quantum chemical molecular dynamics repository of solvated ions
The influence of effective concentration on ion solvation in (a,b) bulk water (simulation parameters as in Fig. 1) and (c,d) aqueous NaCl solution, and solvated Na+ and Cl− ions (based on the number of water molecules in the PBC unit cell and the experimental density of 0.997 g∙cm−3). Structure is gauged here via the intermolecular (a) O-O, (b) O-H, (c) Na-O and (d) Cl-H radial distribution functions. Experimental data from Skinner et al.76, Soper et al.77,78 and Mancinelli et al. at an effective ion:water concentration of 1:8317. Sampling is performed after a 20 ps equilibration period.
