Skip to main content
. Author manuscript; available in PMC: 2013 Aug 16.
Published in final edited form as: J Phys Chem B. 2012 Aug 7;116(32):9776–9783. doi: 10.1021/jp305226j

Figure 3.

Figure 3

(a) Relative ability of several point-charge water models to cause charge hydration asymmetry. ΔΔG is CHA for a pair of charge inverted solutes (ions or neutral molecules, see panel (b)). ΔΔG for TIP5P-Ew water is taken as a reference. The horizontal axis shows various test solutes used (only one molecule of a pair shown). The first structure corresponds to F+/F− ion pair (see “Methods”). The rest of the pairs are neutral N/P-bracelets (only N-bracelets shown on the axis) from Ref.22,45 The horizontal black dashed lines show the relative values of Ω2 for different water models (relative to Ω2 for TIP5P model). (b) The example of N- and P-bracelets for the hexagonal charge configuration.22