Ab initio investigation of ionic hydration with the polarizable continuum model

Dimitrios C. Karampinos, John G. Georgiadis, Todd J. Martinez

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish
Title of host publicationProceedings of the ASME Summer Heat Transfer Conference
Pages473-480
Number of pages8
Volume1
DOIs
StatePublished - Dec 1 2005
Event2005 ASME Summer Heat Transfer Conference, HT 2005 - San Francisco, CA, United States
Duration: Jul 17 2005Jul 22 2005

Other

Other2005 ASME Summer Heat Transfer Conference, HT 2005
CountryUnited States
CitySan Francisco, CA
Period7/17/057/22/05

ASJC Scopus subject areas

  • Engineering(all)

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  • Cite this

    Karampinos, D. C., Georgiadis, J. G., & Martinez, T. J. (2005). Ab initio investigation of ionic hydration with the polarizable continuum model. In Proceedings of the ASME Summer Heat Transfer Conference (Vol. 1, pp. 473-480). [HT2005-72670] https://doi.org/10.1115/HT2005-72670