Molecular-Based Description of the Osmotic Second Virial Coefficients of Electrolytes: Rigorous Formal Links to Solute− Solvent Interaction Asymmetry, Virial …

AA Chialvo - The Journal of Physical Chemistry B, 2022 - ACS Publications
We introduce a molecular-based route to the evaluation of the osmotic second virial
coefficients of dissociative solutes in dilute binary solutions, according to a general …

Theory of gas solubility and hydrophobic interaction in aqueous electrolyte solutions

R Okamoto, K Koga - The Journal of Physical Chemistry B, 2021 - ACS Publications
Ion-specific effects on the solubility of nonpolar solutes and on the solute–solute
hydrophobic interaction in aqueous electrolyte solutions are studied on the basis of a …

[HTML][HTML] Resurrection of Hückel's idea: Decoupling ion–ion and ion–water terms in activity coefficients via the state-dependent dielectric constant

M Valiskó, D Boda - Fluid Phase Equilibria, 2023 - Elsevier
Although Hückel proposed the basic idea of using a concentration dependent dielectric
constant, ϵ (c), to compute the activity coefficients of ions in electrolytes in 1925 (Hückel …

[HTML][HTML] Osmotic second virial coefficients for hydrophobic interactions as a function of solute size

H Naito, R Okamoto, T Sumi, K Koga - The Journal of Chemical …, 2022 - pubs.aip.org
To gain quantitative insight into how the overall strength of the hydrophobic interaction
varies with the molecular size, we calculate osmotic second virial coefficients B for …

Energy-Scaled Debye–Hückel Theory for the Electrostatic Solvation Free Energy in Size-Asymmetric Electrolyte Solutions

T Xiao, Y Zhou, B Li - The Journal of Physical Chemistry B, 2024 - ACS Publications
In this report, an energy-scaled Debye–Hückel theory is developed for fast and accurate
evaluation of the electrostatic solvation free energy in size-asymmetric electrolyte solutions …

Theory of effective interactions between identical and different non-ionic solutes in a binary solvent

R Okamoto - Physica A: Statistical Mechanics and its Applications, 2024 - Elsevier
The introduction of cosolvents and other additives significantly has a profound impact on the
physicochemical properties and phases of solutions. This study develops a thermodynamic …

Modeling the effects of salt concentration on aqueous and organic electrolytes

SCC van der Lubbe, P Canepa - npj Computational Materials, 2023 - nature.com
Understanding the thermodynamic properties of electrolyte solutions is of vital importance
for a myriad of physiological and technological applications. The mean activity coefficient …

Extension of Kirkwood–Buff Theory: Partial Enthalpies, Fluctuations of Energy Density, Temperature, and Pressure, and Solute-Induced Effects in a Mixture Solvent

A Onuki - Journal of Statistical Physics, 2024 - Springer
We present a statistical mechanical theory of multi-component fluids, where we consider the
correlation functions of the number densities and the energy density in the grand canonical …

Ions and dipoles in electric field: nonlinear polarization and field-dependent chemical reaction

A Onuki - The European Physical Journal E, 2024 - Springer
We investigate electric-field effects in dilute electrolytes with nonlinear polarization. As a first
example of such systems, we add a dipolar component with a relatively large dipole moment …

Quenching of critical opalescence in binary liquid mixtures

X Wang, CM Lyons, JK Baird - Journal of Molecular Liquids, 2023 - Elsevier
Critical phenomena occur in pure fluids, superfluids, and in binary liquid mixtures having a
miscibility gap ending in a critical point of solution. Of the three, only the binary liquid …