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Abstract
In this article we discuss the effects of solute–water interactions with focus on a set of old standing questions.
| • | How strong is the nonlinear response of water polarization to charged solute? | ||||
| • | How strong is the asymmetry of the response between cations and anions of similar size? | ||||
| • | What is the role of the finite size of the solute? | ||||
| • | How ‘positive’ or ‘negative’ hydration manifest itself in the dielectric response? | ||||
| • | Can non-local electrostatics, based on the bulk value of the solvent dielectric function, be used to describe the electric field of an ion and its hydration? | ||||
| • | Are experimental data on hydration energies compatible with the hypothesis of the over-screening effect in the bulk solvent response? | ||||
The answers rest on a crude but analytically viable model of water (modified SPC/E); in no way final, they are intended to provoke future, more sophisticated studies, based on ab initio quantum molecular dynamic simulations and new experiments.
Acknowledgements
MVF wishes to thank Professor Gennady N. Chuev (Institute of Experimental and Theoretical Biophysics, Russian Academy of Sciences, Pushchino) for helpful discussions concerning various aspects of Statistical Mechanics and Integral Equations Theory. Some of the questions suggested in this article were influenced by discussions between AAK and Professor Margarita N. Rodnikova (Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow), Professor George G. Malenkov (Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow), Professor Philippe A. Bopp (University of Bordeaux), and Dr. Godehard Sutmann (Research Centre Juelich). This study began when MVF was a CSCB Research Fellow at the Centre for Synthesis and Chemical Biology, University College Dublin. He acknowledges support provided by Dr. Edward G. Timoshenko in the initial stages of this work. AAK acknowledges the Royal Society Wolfson Merit Research Award. Both authors thank Professor Jean-Pierre Hansen (University of Cambridge), Dr. Aaron Wynveen (Imperial College London) and Dr. Fernando Bresme (Imperial College London) for critical reading of the manuscript. Special thanks are to Dr. Joachim Dzubiella (University of California, San Diego) for providing numerical arrays of the MD data published in Citation18.
