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. Author manuscript; available in PMC: 2015 Jan 8.

Published in final edited form as: Chem Rev. 2013 Aug 27;114(1):779–814. doi: 10.1021/cr300461d

Total free energy (r) (smooth dark line) and total potential energy U_tot (r) (noisy dark line) for a Cl⁻ ion in a spherical cluster of 238 waters as a function of the distance r of the ion from the center of the cluster. Top panel: SPC/E water model. Bottom panel: RPOL water model. The entropic T S(r) contribution (obtained simply as the difference between U_tot (r) and (r)) is plotted just to show that this contribution is not negligible. Reprinted with permission from Ref. ²⁸⁵ Copyright 2005 American Institute of Physics.

Inline graphic — Total free energy (r) (smooth dark line) and total potential energy U_tot (r) (noisy dark line) for a Cl⁻ ion in a spherical cluster of 238 waters as a function of the distance r of the ion from the center of the cluster. Top panel: SPC/E water model. Bottom panel: RPOL water model. The entropic T S(r) contribution (obtained simply as the difference between U_tot (r) and (r)) is plotted just to show that this contribution is not negligible. Reprinted with permission from Ref. ²⁸⁵ Copyright 2005 American Institute of Physics.