Hydration of Kr(aq) in dilute and concentrated solutions

Chaudhari, Mangesh I.; Sabo, Dubravko; Pratt, Lawrence R.; Rempe, Susan B.

doi:10.1021/jp508866h

Hydration of Kr(aq) in dilute and concentrated solutions

Journal Article · Mon Oct 13 00:00:00 EDT 2014 · Journal of Physical Chemistry. B

DOI:https://doi.org/10.1021/jp508866h· OSTI ID:1235296

Chaudhari, Mangesh I. ^[1]; Sabo, Dubravko ^[2]; Pratt, Lawrence R. ^[3]; Rempe, Susan B. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
New York Univ., New York, NY (United States)
Tulane Univ., New Orleans, LA (United States)

Molecular dynamics simulations of water with both multi-Kr and single Kr atomic solutes are carried out to implement quasi-chemical theory evaluation of the hydration free energy of Kr(aq). This approach obtains free energy differences reflecting Kr–Kr interactions at higher concentrations. Those differences are negative changes in hydration free energies with increasing concentrations at constant pressure. The changes are due to a slight reduction of packing contributions in the higher concentration case. The observed Kr–Kr distributions, analyzed with the extrapolation procedure of Krüger et al., yield a modestly attractive osmotic second virial coefficient, B2 ≈ -60 cm³/mol. Moreover, the thermodynamic analysis interconnecting these two approaches shows that they are closely consistent with each other, providing support for both approaches.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1235296

Alternate ID(s):: OSTI ID: 1884466

Report Number(s):: SAND--2014-17356J; 537253

Journal Information:: Journal of Physical Chemistry. B, Journal Name: Journal of Physical Chemistry. B Journal Issue: 29 Vol. 119; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Note: Second osmotic virial coefficients of short alkanes and their alcohol counterparts in water as a function of temperature Tang, Du; Delpo, Courtney; Blackmon, Odella The Journal of Chemical Physics, Vol. 148, Issue 1 https://doi.org/10.1063/1.5008573	journal	January 2018
On the behavior of the osmotic second virial coefficients of gases in aqueous solutions: Rigorous results, accurate approximations, and experimental evidence Chialvo, Ariel A.; Crisalle, Oscar D. The Journal of Chemical Physics, Vol. 150, Issue 12 https://doi.org/10.1063/1.5047525	journal	March 2019
Utility of chemical computations in predicting solution free energies of metal ions Chaudhari, Mangesh I.; Pratt, Lawrence R.; Rempe, Susan B. Molecular Simulation, Vol. 44, Issue 2 https://doi.org/10.1080/08927022.2017.1342127	journal	June 2017
Evaluation of second osmotic virial coefficients from molecular simulation following scaled-particle theory Barnett, J. Wesley; Ashbaugh, Henry S. Molecular Simulation, Vol. 45, Issue 17 https://doi.org/10.1080/08927022.2019.1639698	journal	July 2019

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