Precise estimation of transfer free energies for ionic species between similar media-Reference-Cited by-同舟云学术

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Precise estimation of transfer free energies for ionic species between similar media

Published:2018 Issue:42 Volume:20 Page:27003-27010
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Esposito Carmen¹²³⁴^ORCID,Vitalis Andreas¹²³⁴^ORCID

Affiliation:

1. University of Zurich

2. Department of Biochemistry

3. CH-8057 Zurich

4. Switzerland

Abstract

Two-dimensional umbrella sampling is combined with molecular dynamics to calculate correction-free estimates of transfer properties for individual ions.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP05331F

Reference58 articles.

1. Thermodynamics of electrolytes. II. Activity and osmotic coefficients for strong electrolytes with one or both ions univalent

2. Solubility of electrolytes in 1,2-dichloroethane and 1,1-dichloroethane, and derived free energies of transfer

3. Ionic hydration and single ion activities in unassociated chlorides at high ionic strengths

4. Activity coefficients of individual ions in aqueous solutions of sodium halides at 298.15K

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