Fig. 7.

Orientational correlation function $c(r)$ (Eq. 44) of water dipole moment vectors and the vectors connecting corresponding oxygen atoms and the sodium ion site for simulations in the absence (“unres.”) or presence (A-D) of a polarization restraint (Eq. 26) and involving the BM, CM or BA scheme for the treatment of electrostatic interactions (Sect. 3.1). The dashed vertical lines are a guide for the eye and indicate distances of 1.0, 1.1, 1.2, 1.4 and 1.9 nm from the ion. The polarization restraint was applied in spherical shells extending from 1.0–1.4 (A), 1.0–1.9 (B), 1.1–1.9 (C) or 1.2–1.9 nm (D) around the ion