Electrostatics of a DNA-like Polyelectrolyte:  Effects of Solvent Dielectric Saturation and Polarization of Ion Hydration Shells

1999 ◽  
Vol 103 (28) ◽  
pp. 5860-5868 ◽  
Author(s):  
Sergei Gavryushov ◽  
Piotr Zielenkiewicz
Keyword(s):  
Ion Hydration ◽  
Hydration Shells ◽  
Dielectric Saturation

A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells

2013 ◽  
Vol 412 ◽  
pp. 13-21 ◽  
Author(s):  
Anwesa Karmakar ◽  
Jyoti Roy Choudhuri ◽  
Vivek K. Yadav ◽  
Bhabani S. Mallik ◽  
Amalendu Chandra
Keyword(s):  
Simulation Study ◽  
First Principles ◽  
Spectral Diffusion ◽  
Ion Hydration ◽  
Hydration Shells

scholarly journals Multi-probe methods for investigating ion hydration

2014 ◽  
Vol 70 (a1) ◽  
pp. C720-C720
Author(s):  
Sofia Diaz-Moreno ◽  
Daniel Bowron
Keyword(s):  
Large Scale ◽  
Biochemical Properties ◽  
X Ray Diffraction ◽  
Ion Hydration ◽  
Neutron Sources ◽  
X Ray ◽  
Chemical Systems ◽  
The Past ◽  
Hydration Shells ◽  
X Ray Absorption

Techniques developed at large scale facilities such as X-ray synchrotrons and pulsed or reactor based neutron sources have, over the past few decades, played a significant role in unravelling many of the mysteries that underpin the chemical, physical and biochemical properties of ions in solutions. In this presentation we will illustrate how the combination of X-ray diffraction, neutron diffraction and X-ray absorption spectroscopy can be applied to the investigation of the structure of ion hydration shells. Examples of hydration of di- and tri-valent ions will be shown. In particular we will present an investigation of the hydration structure of copper (II) ions using this multi-technique approach, and discuss the findings in the context of biological and chemical systems.

Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide–Dihydrate Complexes

2019 ◽  
Author(s):  
Pushp Bajaj ◽  
Debbie Zhuang ◽  
Francesco Paesani
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Quantum Molecular Dynamics ◽  
Ion Hydration ◽  
Systematic Analysis ◽  
Bonding Structure ◽  
Specific Ion Effects ◽  
Hydration Shells ◽  
Ion Effects ◽  
Water Hydrogen

<div> <div> <div> <p>Small aqueous ionic clusters represent ideal systems to investigate the microscopic hydrogen-bonding structure and dynamics in ion hydration shells. In this context, halide-dihydrate complexes are the smallest systems where the interplay between halide–water and water–water interactions can be studied simultaneously. Here, quantum molecular dynamics simulations unravel specific ion effects on the temperature-dependent structural transition in X<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub> complexes (X = Cl, Br and I) which is induced by the breaking of the water–water hydrogen bond. A systematic analysis of the hydrogen-bonding rearrangements at low temperature provides fundamental insights into the competition between halide–water and water–water interactions depending on the properties of the halide ion. While the halide–water hydrogen-bond strength decreases going from Cl<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub> to I<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub>, the opposite trend in observed in the strength of the water–water hydrogen-bond, suggesting that non-trivial many-body effects may also be at play in the hydration shells of halide ions in solution, especially in frustrated systems (e.g., interfaces) where the water molecules can have dangling OH bonds.</p> </div> </div> </div>

Ion Hydration Under Pressure: A Molecular Dynamics Study

2013 ◽  
Vol 68 (1-2) ◽  
pp. 112-122 ◽  
Author(s):  
Maksym Druchok ◽  
Myroslav Holovko
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Dynamic Properties ◽  
Ion Hydration ◽  
Coordination Numbers ◽  
Self Diffusion ◽  
Velocity Autocorrelation ◽  
Hydration Behaviour ◽  
Hydration Shells ◽  
Dynamics Simulations

This study is intended to elucidate the role of pressure on the hydration behaviour of ions in aqueous solutions. Molecular dynamics simulations were performed for systems modelling CsF, CsCl, CsBr, and CsI aqueous solutions under ‘normal’ (105 Pa, 298 K) and ‘high pressure’ (4 ·109 Pa, 500 K) conditions. Structural details are discussed in terms of radial distributions functions, coordination numbers, and instantaneous configurations of the ionic hydration shells. The dynamic properties studied include the velocity autocorrelation functions and self-diffusion coefficients of the ions for both pressure regimes. The results indicate strong changes in the hydration behaviour and mobility of the ions.

scholarly journals Stripping away ion hydration shells in electrical double-layer formation: Water networks matter

2021 ◽  
Vol 118 (47) ◽  
pp. e2108568118
Author(s):  
Serena R. Alfarano ◽  
Simone Pezzotti ◽  
Christopher J. Stein ◽  
Zhou Lin ◽  
Federico Sebastiani ◽  
...  
Keyword(s):  
Double Layer ◽  
Hydration Shell ◽  
Thz Spectroscopy ◽  
Layer Formation ◽  
Ion Hydration ◽  
Hydration Shells ◽  
Synchrotron Light ◽  
Dynamics Simulations ◽  
Anion Hydration ◽  
Structure Calculations

The double layer at the solid/electrolyte interface is a key concept in electrochemistry. Here, we present an experimental study combined with simulations, which provides a molecular picture of the double-layer formation under applied voltage. By THz spectroscopy we are able to follow the stripping away of the cation/anion hydration shells for an NaCl electrolyte at the Au surface when decreasing/increasing the bias potential. While Na+ is attracted toward the electrode at the smallest applied negative potentials, stripping of the Cl− hydration shell is observed only at higher potential values. These phenomena are directly measured by THz spectroscopy with ultrabright synchrotron light as a source and rationalized by accompanying molecular dynamics simulations and electronic-structure calculations.

Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide–Dihydrate Complexes

2019 ◽  
Author(s):  
Pushp Bajaj ◽  
Debbie Zhuang ◽  
Francesco Paesani
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Quantum Molecular Dynamics ◽  
Ion Hydration ◽  
Systematic Analysis ◽  
Bonding Structure ◽  
Specific Ion Effects ◽  
Hydration Shells ◽  
Ion Effects ◽  
Water Hydrogen

<div> <div> <div> <p>Small aqueous ionic clusters represent ideal systems to investigate the microscopic hydrogen-bonding structure and dynamics in ion hydration shells. In this context, halide-dihydrate complexes are the smallest systems where the interplay between halide–water and water–water interactions can be studied simultaneously. Here, quantum molecular dynamics simulations unravel specific ion effects on the temperature-dependent structural transition in X<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub> complexes (X = Cl, Br and I) which is induced by the breaking of the water–water hydrogen bond. A systematic analysis of the hydrogen-bonding rearrangements at low temperature provides fundamental insights into the competition between halide–water and water–water interactions depending on the properties of the halide ion. While the halide–water hydrogen-bond strength decreases going from Cl<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub> to I<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub>, the opposite trend in observed in the strength of the water–water hydrogen-bond, suggesting that non-trivial many-body effects may also be at play in the hydration shells of halide ions in solution, especially in frustrated systems (e.g., interfaces) where the water molecules can have dangling OH bonds.</p> </div> </div> </div>

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