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Ab Initio Investigation of Ionic Hydration With the Polarizable Continuum Model

[+] Author Affiliations
Dimitrios C. Karampinos, John G. Georgiadis, Todd J. Martinez

University of Illinois at Urbana-Champaign, Urbana, IL

Paper No. HT2005-72670, pp. 473-480; 8 pages
doi:10.1115/HT2005-72670
From:
  • 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
  • Conference Sponsors: Heat Transfer Division and Electronic and Photonic Packaging Division
  • ISBN: 0-7918-4731-4 | eISBN: 0-7918-3762-9
  • Copyright © 2005 by ASME

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.

Copyright © 2005 by ASME

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