Mutual Effects of Ions and Solvents

Marcus, Yizhak

doi:10.1002/9781118892336.ch5

Ions in Solution and Their Solvation 2015

DOI: 10.1002/9781118892336.ch5

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Mutual Effects of Ions and Solvents

Yizhak Marcus

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2024

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Cited by 2 publications

References 143 publications

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Systematic Evaluation of Ion Diffusion and Water Exchange

Merz

2022

J. Chem. Theory Comput.

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As a fundamental property of all fluids, diffusion plays myriad roles in both science and our daily lives. Diffusive properties of many liquids including water have been extensively studied both experimentally and theoretically, while for transition metal ions, there exist significant experimental data that have not been extensively studied theoretically. Hence, high-confidence predictions for challenging systems like radioactive ions that are biohazardous cannot be reliably generated. In this work, a workflow named ISAIAH (Ion Simulation using AMBER for dIffusion Action when Hydrated) was designed to accurately simulate the diffusion coefficients of 15 monoatomic ions with charges varying from −1 to +3 in four water models. As the results indicate, good agreement with experimental values was achieved, leading us to select 239 Pu 4+ (for which no experimental data are available) as a candidate ion to make a theoretical prediction of its diffusion coefficient in water. Among all the force field parameter sets, the ones parametrized using an augmented 12-6-4 Lennard-Jones (LJ) potential showed lower average unsigned errors (AUE) for ions of various radii and electron configurations relative to some 12-6 LJ parameters. This observation agrees well with the fact that diffusion is affected by both the hydration free energy (HFE) and the ion-oxygen distance (IOD) between solute and solvent molecules, both of which are handled well by the 12-6-4 model.

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Systematic Evaluation of Ion Diffusion and Water Exchange

Merz

2022

J. Chem. Theory Comput.

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Ultraviolet Resonant Raman Scattering of Electrolyte Solutions

Sassi,

Comez,

D’Amico

et al. 2024

Appl Spectrosc

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Saltwater stands as the most prevalent liquid on Earth. Consequently, substantial interest has been directed toward its characterization, both as an independent system and as a solvent for complex structures such as biomacromolecules. In the last few decades, special emphasis was placed on the investigation of the hydration properties of ions for the fundamental role they play in numerous chemical processes. In this study, we employed multi-wavelength Raman spectroscopy to examine the hydration shell surrounding bromide ions in solutions of simple electrolytes, specifically lithium bromide, potassium bromide, and cesium bromide, at two different concentrations. Cation-induced differences among electrolytes were observed in connection to their tendency to form ion pairs. An increased sensitivity to reveal the structure of the first hydration shell was evidenced when employing ultraviolet excitation in the 228–266 nm range, under resonance conditions with the charge transfer transition to the solvent peaked at about 200 nm. Other than a significant increase in the Raman cross-section for the OH stretching band when shifting from pure water to the solution, a larger enhancement for the Raman signal of the H–O–H bending mode over the stretching vibration was observed. Thus, the bending band plays a crucial role in monitoring the H-bond structure of water around the anions related to the charge distribution within the first hydration shell of anions, being an effective probe of hydration phenomena.

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Mutual Effects of Ions and Solvents

Cited by 2 publications

References 143 publications

Systematic Evaluation of Ion Diffusion and Water Exchange

Systematic Evaluation of Ion Diffusion and Water Exchange

Ultraviolet Resonant Raman Scattering of Electrolyte Solutions

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