Hydration of Kr(aq) in dilute and concentrated solutions

2014/09/02 by Mangesh I. Chaudhari, Chaudhari, M. I., Dubravko Sabo +5
Chemical Engineering · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Spectroscopy and Quantum Chemical Studies #Thermodynamic properties of mixtures

paper · pdf · doi:10.48550/arxiv.1409.0897

openalex publication_date 2014/09/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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. The thermodynamic analysis interconnecting these two approaches shows that they are closely consistent with each other, providing support for both.

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