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 Kr\"{u}ger, \emph{et al.}, yield a modestly attractive osmotic second virial coefficient, /mol. The thermodynamic analysis interconnecting these two approaches shows that they are closely consistent with each other, providing support for both.
Keywords
Cite
@article{arxiv.1409.0897,
title = {Hydration of Kr(aq) in dilute and concentrated solutions},
author = {M. I. Chaudhari and D. Sabo and L. R. Pratt and S. B. Rempe},
journal= {arXiv preprint arXiv:1409.0897},
year = {2014}
}
Comments
6 pages, 7 figures. Revision follows the extrapolation procedure of Refs. 33 and 34 which works nicely. The thermodynamic results are now clearly consistent. The $k \rightarrow 0$ extrapolation of the Fourier transform was not was satisfactory