The formulation of an ab initio method for the quantification of the energetics of ionic hydration is reviewed from the viewpoint of thermodynamics and statistical mechanics. The numerical approach, termed as the Polarizable Continuum Model, solves the exact quantum mechanical problem for the solute coupled with the electrostatic problem of the solvent, the latter being described as an effective continuous medium. The results show that the method can reproduce the experimental values of solvation energy for 3 cations and 3 anions by using only one adjustable parameter (scaled ionic radius) and can therefore be used in the furthter study of energetics and structure of hydrated ions.
- Heat Transfer Division and Electronic and Photonic Packaging Division
Ab Initio Investigation of Ionic Hydration With the Polarizable Continuum Model
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Karampinos, DC, Georgiadis, JG, & Martinez, TJ. "Ab Initio Investigation of Ionic Hydration With the Polarizable Continuum Model." Proceedings of the ASME 2005 Summer Heat Transfer Conference collocated with the ASME 2005 Pacific Rim Technical Conference and Exhibition on Integration and Packaging of MEMS, NEMS, and Electronic Systems. Heat Transfer: Volume 1. San Francisco, California, USA. July 17–22, 2005. pp. 473-480. ASME. https://doi.org/10.1115/HT2005-72670
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