Ab initio investigation of ionic hydration with the polarizable continuum model

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

doi:10.1115/HT2005-72670

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 proceeding › Conference 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 language	English
Title of host publication	Proceedings of the ASME Summer Heat Transfer Conference, HT 2005
Pages	473-480
Number of pages	8
Volume	1
DOIs	https://doi.org/10.1115/HT2005-72670
State	Published - Dec 1 2005
Event	2005 ASME Summer Heat Transfer Conference, HT 2005 - San Francisco, CA, United States Duration: Jul 17 2005 → Jul 22 2005

Publication series

Name	Proceedings of the ASME Summer Heat Transfer Conference
Volume	1

Other

Other	2005 ASME Summer Heat Transfer Conference, HT 2005
Country/Territory	United States
City	San Francisco, CA
Period	7/17/05 → 7/22/05

ASJC Scopus subject areas

Engineering(all)

Online availability

10.1115/HT2005-72670

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Ab initio investigation of ionic hydration with the polarizable continuum model. / Karampinos, Dimitrios C.; Georgiadis, John G.; Martinez, Todd J.
Proceedings of the ASME Summer Heat Transfer Conference, HT 2005. Vol. 1 2005. p. 473-480 HT2005-72670 (Proceedings of the ASME Summer Heat Transfer Conference; Vol. 1).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Karampinos, DC, Georgiadis, JG & Martinez, TJ 2005, Ab initio investigation of ionic hydration with the polarizable continuum model. in Proceedings of the ASME Summer Heat Transfer Conference, HT 2005. vol. 1, HT2005-72670, Proceedings of the ASME Summer Heat Transfer Conference, vol. 1, pp. 473-480, 2005 ASME Summer Heat Transfer Conference, HT 2005, San Francisco, CA, United States, 7/17/05. https://doi.org/10.1115/HT2005-72670

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AB - 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.

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Ab initio investigation of ionic hydration with the polarizable continuum model

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