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Title: Hydration of Kr(aq) in dilute and concentrated solutions

Abstract

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.

Authors:
 [1];  [2];  [3];  [1]
+ Show Author Affiliations
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. New York Univ., New York, NY (United States)
  3. Tulane Univ., New Orleans, LA (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1235296
Report Number(s):
SAND-2014-17356J
Journal ID: ISSN 1520-6106; 537253
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 119; Journal Issue: 29; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Chaudhari, Mangesh I., Sabo, Dubravko, Pratt, Lawrence R., and Rempe, Susan B. Hydration of Kr(aq) in dilute and concentrated solutions. United States: N. p., 2014. Web. doi:10.1021/jp508866h.
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Chaudhari, Mangesh I., Sabo, Dubravko, Pratt, Lawrence R., & Rempe, Susan B. Hydration of Kr(aq) in dilute and concentrated solutions. United States. https://doi.org/10.1021/jp508866h
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Chaudhari, Mangesh I., Sabo, Dubravko, Pratt, Lawrence R., and Rempe, Susan B. Mon . "Hydration of Kr(aq) in dilute and concentrated solutions". United States. https://doi.org/10.1021/jp508866h. https://www.osti.gov/servlets/purl/1235296.
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@article{osti_1235296,
title = {Hydration of Kr(aq) in dilute and concentrated solutions},
author = {Chaudhari, Mangesh I. and Sabo, Dubravko and Pratt, Lawrence R. and Rempe, Susan B.},
abstractNote = {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.},
doi = {10.1021/jp508866h},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 29,
volume = 119,
place = {United States},
year = {Mon Oct 13 00:00:00 EDT 2014},
month = {Mon Oct 13 00:00:00 EDT 2014}
}
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https://doi.org/10.1021/jp508866h
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Dataset for: Hydration of Kr(aq) in Dilute and Concentrated Solutions
dataset, January 2017

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    Works referencing / citing this record:

    Quasi-chemical theory of F − (aq): The “no split occupancies rule” revisited
    journal, October 2017

    • Chaudhari, Mangesh I.; Rempe, Susan B.; Pratt, Lawrence R.
    • The Journal of Chemical Physics, Vol. 147, Issue 16
    • DOI: 10.1063/1.4986244

    Evaluation of second osmotic virial coefficients from molecular simulation following scaled-particle theory
    journal, July 2019

    Utility of chemical computations in predicting solution free energies of metal ions
    journal, June 2017

    On the behavior of the osmotic second virial coefficients of gases in aqueous solutions: Rigorous results, accurate approximations, and experimental evidence
    journal, March 2019

    • Chialvo, Ariel A.; Crisalle, Oscar D.
    • The Journal of Chemical Physics, Vol. 150, Issue 12
    • DOI: 10.1063/1.5047525

    Note: Second osmotic virial coefficients of short alkanes and their alcohol counterparts in water as a function of temperature
    journal, January 2018

    • Tang, Du; Delpo, Courtney; Blackmon, Odella
    • The Journal of Chemical Physics, Vol. 148, Issue 1
    • DOI: 10.1063/1.5008573
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