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

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]
  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:
OSTI Identifier:
1235296
Report Number(s):
SAND--2014-17356J
Journal ID: ISSN 1520-6106; 537253
Grant/Contract Number:
AC04-94AL85000
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
Research Org:
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English