An Investigation of the Structure of Aqueous Electrolyte Solutions by Statistical Geometry

1993 ◽  
Vol 48 (7) ◽  
pp. 806-810 ◽  
Author(s):  
M. Kiselev ◽  
M. Poxleitner ◽  
J. Seitz-Beywl ◽  
K. Heinzinger
Keyword(s):  
Aqueous Electrolyte ◽  
Quantitative Description ◽  
Electrolyte Solutions ◽  
Water Molecules ◽  
Statistical Geometry ◽  
Monovalent Ions ◽  
Definition Of ◽  
Dynamics Simulations ◽  
New Criterion ◽  
Structure Breaking

Abstract Statistical geometry is employed for a quantitative description of deviations from regular octahedrality of water around monovalent ions and from regular tetrahedrality of solvent water around water molecules. For these deviations a new criterion is presented by taking into account octahedral and tetrahedral spatial symmetry groups. A geometrical definition of structure making and structure breaking is proposed and illustrated on the basis of molecular dynamics simulations of 2.2 molal aqueous KCl and LiI solutions with the flexible BJH model of water.

scholarly journals Negligible cation effect on the vibrational relaxation dynamics of water molecules in NaClO4 and LiClO4 aqueous electrolyte solutions

RSC Advances ◽  
2017 ◽  
Vol 7 (82) ◽  
pp. 52111-52117 ◽  
Author(s):  
Qianshun Wei ◽  
Dexia Zhou ◽  
Hongtao Bian
Keyword(s):  
Aqueous Solutions ◽  
Vibrational Relaxation ◽  
Aqueous Electrolyte ◽  
Electrolyte Solutions ◽  
Water Molecules ◽  
Relaxation Dynamics ◽  
Cation Effects ◽  
Aqueous Electrolyte Solutions ◽  
Cation Effect

Negligible cation effects on the vibrational relaxation dynamics of water molecules in NaClO4 and LiClO4 aqueous solutions.

A comparative study of thermodynamic electrolyte models applied to the Solvay soda system

2011 ◽  
Vol 32 (2) ◽  
pp. 135-154 ◽  
Author(s):  
Zdzisław Jaworski ◽  
Małgorzata Czernuszewicz ◽  
Łukasz Gralla
Keyword(s):  
Comparative Study ◽  
Activity Coefficients ◽  
Aqueous Electrolyte ◽  
Quantitative Description ◽  
Electrolyte Solutions ◽  
Thermodynamic Models ◽  
Computation Techniques ◽  
Ionic Equilibria ◽  
Multiphase Systems ◽  
Fast Development

A comparative study of thermodynamic electrolyte models applied to the Solvay soda system Fast development of computation techniques for electrolyte activities contributed recently to introduction of a few substantial programmes for thermodynamic computing of multiphase systems. The presented study comprises useful information for practical computing using selected thermodynamic models of aqueous electrolyte solutions. Those models enable quantitative description of both phase and ionic equilibria and provide values of activity coefficients. The carried out analysis of individual models involved a comparison of their practical effectiveness features along with problems encountered in evaluation of the coefficients. The authors conclude that for the Solvay soda system the exUNIQUAC model for an in-house code or the MSE model for a commercial one can be used.

Influence of Structure Breaking and Structure Forming Ions on the Dissociation Mechanism of Acetic Acid in Aqueous Solutions

1988 ◽  
Vol 43 (2) ◽  
pp. 123-128 ◽  
Author(s):  
J. A. Escriñá ◽  
M. L. Bañón ◽  
J. González-Velasco
Keyword(s):  
Acetic Acid ◽  
Aqueous Electrolyte ◽  
Electrolyte Solutions ◽  
Weak Acid ◽  
Dissociation Rate ◽  
Rotating Disc ◽  
Dissociation Mechanism ◽  
Enthalpy And Entropy ◽  
Activated Complex ◽  
Structure Breaking

Using a rotating disc electrode, the dissociation rate of acetic acid in various aqueous electrolyte solutions is studied. Li+ , Cs+ and (CH3)4N+ at 1 M concentration considerably modify the activation enthalpy and entropy of the reaction. Evidently the interaction between the cations and water influences the dissociation mechanism of the weak acid. In the presence of 1 molar Li+ the activated complex of acetic acid seems to contain only one water molecule instead of two in the other cases.

Keynote: CMST 2018

2018 ◽  
Vol 1 (1) ◽  
pp. IX
Author(s):  
Miroslava Aleksandrova Nedyalkova
Keyword(s):  
Surface Charge ◽  
Water Distribution ◽  
Water Molecules ◽  
Salt Solutions ◽  
Interaction Sites ◽  
Surface Sites ◽  
Nanoparticle Surface ◽  
Monovalent Ions ◽  
Dynamics Simulations ◽  
Added Salt

Molecular dynamics simulations were performed to study the ion and water distribution around a spherical charged nanoparticle (Fig.1). A soft nanoparticle model was designed using a set of hydrophobic interaction sites distributed in six concentric spherical layers. To simulate the effect of charged functionalized groups on the nanoparticle surface, a set of charged sites were distributed in the outer layer. Four charged nanoparticle models, from a surface charge value of −0.035 C m−2 to −0.28 C m−2 were studied in NaCl and CaCl2 salt solutions at 1 M and 0.1 M concentrations to evaluate the effect of the surface charge, counterion valence, and concentration of added salt. We obtain that Na+ and Ca+2 ions enter inside the soft nanoparticle. Monovalent ions are more accumulated inside the nanoparticle surface, whereas divalent ions are more accumulated just in the plane of the nanoparticle surface sites. The increasing of the salt concentration has little effect on the internalization of counterions, but significantly reduces the number of water molecules that enter inside the nanoparticle. The manner of distributing the surface charge in the nanoparticle (uniformly over all surface sites or discretely over a limited set of randomly selected sites) considerably affects the distribution of counterions in the proximities of the nanoparticle surface.rphological changes.

Promoting Nitrogen Electroreduction to Ammonia with Bismuth Nanocrystals and Potassium Cations in Water

2020 ◽  
Author(s):  
Jaecheol Choi ◽  
Hoang-Long Du ◽  
Manjunath Chatti ◽  
Bryan H. R. Suryanto ◽  
Alexandr Simonov ◽  
...  
Keyword(s):  
Electrocatalytic Activity ◽  
Aqueous Electrolyte ◽  
Electrolyte Solutions ◽  
Reduction Reaction ◽  
Nitrogen Reduction ◽  
Aqueous Electrolyte Solutions

We demonstrate that bismuth exhibits no measurable electrocatalytic activity for the nitrogen reduction reaction to ammonia in aqueous electrolyte solutions, contrary to several recent reports on the highly impressive rates of Bi-catalysed electrosynthesis of NH<sub>3</sub> from N<sub>2</sub>.

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