Single-ion hydration thermodynamics from clusters to bulk solutions: Recent insights from molecular modeling

Vlcek, Lukas; Chialvo, Ariel A.

doi:10.1016/j.fluid.2015.05.048

Title: Single-ion hydration thermodynamics from clusters to bulk solutions: Recent insights from molecular modeling

Journal Article · Sun Jan 03 00:00:00 EST 2016 · Fluid Phase Equilibria

DOI:https://doi.org/10.1016/j.fluid.2015.05.048· OSTI ID:1324046

Vlcek, Lukas ^[1]; Chialvo, Ariel A. ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Joint Inst. for Computational Sciences
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division

The importance of single-ion hydration thermodynamic properties for understanding the driving forces of aqueous electrolyte processes, along with the impossibility of their direct experimental measurement, have prompted a large number of experimental, theoretical, and computational studies aimed at separating the cation and anion contributions. Here we provide an overview of historical approaches based on extrathermodynamic assumptions and more recent computational studies of single-ion hydration in order to evaluate the approximations involved in these methods, quantify their accuracy, reliability, and limitations in the light of the latest developments. Finally, we also offer new insights into the factors that influence the accuracy of ion–water interaction models and our views on possible ways to fill this substantial knowledge gap in aqueous physical chemistry.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1324046

Alternate ID(s):: OSTI ID: 1396423

Journal Information:: Fluid Phase Equilibria, Vol. 407, Issue C; ISSN 0378-3812

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 26 works

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