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 cm(3)/mol. The thermodynamic analysis interconnecting these two approaches shows that they are closely consistent with each other, providing support for both approaches.
authors.affiliation: Center for Biological and Material Sciences, Sandia National Laboratories, Albuquerque, New Mexico 87123, United States.|Department of Chemistry, New York University, New York, New York 10003, United States.|Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118, United States.|Center for Biological and Material Sciences, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States.
authors.forename: Mangesh I
authors.initials: MI
authors.lastname: Chaudhari
authors.affiliation: Center for Biological and Material Sciences, Sandia National Laboratories, Albuquerque, New Mexico 87123, United States.|Department of Chemistry, New York University, New York, New York 10003, United States.|Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118, United States.|Center for Biological and Material Sciences, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States.
authors.forename: Dubravko
authors.initials: D
authors.lastname: Sabo
authors.affiliation: Center for Biological and Material Sciences, Sandia National Laboratories, Albuquerque, New Mexico 87123, United States.|Department of Chemistry, New York University, New York, New York 10003, United States.|Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118, United States.|Center for Biological and Material Sciences, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States.
authors.forename: Lawrence R
authors.initials: LR
authors.lastname: Pratt
authors.affiliation: Center for Biological and Material Sciences, Sandia National Laboratories, Albuquerque, New Mexico 87123, United States.|Department of Chemistry, New York University, New York, New York 10003, United States.|Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118, United States.|Center for Biological and Material Sciences, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States.
authors.forename: Susan B
authors.initials: SB
authors.lastname: Rempe