Effect of interionic interactions on the structure and dynamics of ionic solvation shells in aqueous electrolyte solutions

RSC Advances ◽  
2016 ◽  
Vol 6 (115) ◽  
pp. 114666-114675 ◽  
Author(s):  
Parveen Kumar ◽  
Mridula Dixit Bharadwaj ◽  
S. Yashonath
Keyword(s):  
Aqueous Solution ◽  
Aqueous Electrolyte ◽  
Md Simulations ◽  
Electrolyte Solutions ◽  
Solvation Shell ◽  
Halide Ions ◽  
Alkali Ions ◽  
Ionic Solvation ◽  
Structure And Dynamics ◽  
Interionic Interactions

Molecular dynamics (MD) simulations to explore the structure and dynamics of the ionic solvation shell of alkali ions and halide ions in aqueous solution.

Specific counter-cation effect on the molecular orientation of thiocyanate anions at the aqueous solution interface

2020 ◽  
Vol 22 (18) ◽  
pp. 10106-10115
Author(s):  
Hongxing Hao ◽  
Qing Xie ◽  
Jingwen Ai ◽  
Yuan Wang ◽  
Hongtao Bian
Keyword(s):  
Aqueous Solution ◽  
Atmospheric Aerosols ◽  
Molecular Orientation ◽  
Aqueous Electrolyte ◽  
Electrolyte Solutions ◽  
Interfacial Structure ◽  
Cation Effect ◽  
Solution Interface ◽  
Wide Range ◽  
Counter Cation

Understanding the interfacial structure of aqueous electrolyte solutions is important and relevant to a wide range of systems, ranging from atmospheric aerosols to electrochemistry, and biological environments.

A simplified form of Stokes–Robinson equation

1976 ◽  
Vol 54 (1) ◽  
pp. 9-11 ◽  
Author(s):  
Chai-Fu Pan
Keyword(s):  
Sodium Chloride ◽  
Hydrogen Chloride ◽  
Activity Coefficients ◽  
Aqueous Electrolyte ◽  
Electrolyte Solutions ◽  
Solvent Interactions ◽  
Interionic Interactions ◽  
Two Parameter ◽  
Robinson Equation ◽  
Existing Data

In non-associated dilute aqueous electrolyte solutions, the deviation from ideality is principally attributed to the interionic interactions and hydration of ions. Stokes and Robinson combined Bjerrum's thermodynamic treatment of ion–solvent interactions with Debye–Hückel treatment of interionic interactions to obtain a two-parameter equation. In very dilute regions, the Stokes and Robinson's equation reduces to a much simpler form, i.e.[Formula: see text]Activity coefficients of an electrolyte at lower concentrations, say up to 0.1 m, can be calculated from the equation provided suitable values of &([a-z]+); and h are available. Solutions of hydrogen chloride and sodium chloride were chosen as examples. The results agree with the existing data very satisfactorily.

The Structure of Aqueous Electrolyte Solutions: Comparis on of Computer Simulation and Experiment

1991 ◽  
Vol 46 (1-2) ◽  
pp. 100-106 ◽  
Author(s):  
G. W. Neilson
Keyword(s):  
Computer Simulation ◽  
Aqueous Electrolyte ◽  
Electrolyte Solutions ◽  
Distribution Functions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Alkali Ions ◽  
Ion Structure ◽  
Aqueous Electrolyte Solutions ◽  
Simulation And Experiment

AbstractThis review compares results of neutron and X-ray diffraction experiments with computer simulation and theoretical calculation for aqueous electrolyte solutions at the atomic level in terms of the partial radial distribution functions of several ionic solutions, and includes results for the ion-water and ion-ion structure of systems containing alkali ions, alkaline earth ions, transition metal cations and a few anions

The Temperature Dependence of the Electrical Conductivity Activation Energy of the of Aqueous Electrolyte Solutions

2021 ◽  
Vol 1031 ◽  
pp. 228-233
Author(s):  
Yuliya M. Artemkina ◽  
Vladimir V. Shcherbakov ◽  
Irina A. Akimova
Keyword(s):  
Activation Energy ◽  
Aqueous Solution ◽  
Temperature Dependence ◽  
Aqueous Electrolyte ◽  
Electrolyte Solutions ◽  
Temperature Step ◽  
Conductivity Activation Energy ◽  
Intermolecular Hydrogen Bonds ◽  
Optimal Value ◽  
Increasing Temperature

The procedure for determining the activation energy of conductivity Еκ is analyzed depending on the temperature step ΔT. It is shown that with increasing ΔT, the error in the calculation of Eκ decreases, but the calculated value of Eκ decreases. In order not to lose the temperature dependence of the activation energy, it is necessary to choose the optimal value of Δt. In our opinion, this value should not exceed 5 – 10 °C. Taking into account the decrease in concentration with increasing temperature due to a decrease in density has virtually no effect on the accuracy of determining Eκ, provided that ΔT is 5 – 10 °C. It has been shown that in the temperature range 20 – 80 °C, the activation energy of conductivity decreases with increasing temperature. This decrease is due to the rupture of intermolecular hydrogen bonds of the solvent with increasing temperature. It was suggested that the movement of ions in an aqueous solution may be accompanied by the breaking of hydrogen bond of the solvent.

Structure and Dynamics of Au+Ion in Aqueous Solution: Ab Initio QM/MM MD Simulations

2004 ◽  
Vol 126 (8) ◽  
pp. 2582-2587 ◽  
Author(s):  
Ria Armunanto ◽  
Christian F. Schwenk ◽  
Hung T. Tran ◽  
Bernd M. Rode
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Md Simulations ◽  
Structure And Dynamics
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