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Activation energy of electron transfer between a metal electrode and reagents of nonspherical form and complicated charge distribution. Cr(EDTA) complexes

Article Abstract:

A proposed method was used to examine the interfacial electron-transfer processes with reagents of nonspherical form and complex charge distribution. The suggested procedure was tested by applying it to the model system of chelate chromium(III) ethylenediaminetetraacetate complexes. The measurements of the inner-sphere and outer-sphere elements of the reorganization energy as well as the quantum chemical computations are discussed. The study also determined the values of total activation energy of the complexes and examined wave functions, resonance integrals and transmission coefficients.

Oxidation-reduction reaction, Oxidation-reduction reactions, Electrodes, Electric charge and distribution, Electric charge, Chelates, Chemical tests and reagents, Reagents

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Water exchange around Li+ and Na+ in LiCl(aq) and NaCl(aq) from MD simulations

Article Abstract:

A study was conducted to analyze the solvent exchange mechanism around alkali cations in dilute aqueous solutions, specifically mechanisms associated with lithium ions and sodium ions. Molecular dynamics simulations were carried out at constant temperature and constant pressure for three systems. Experimental results indicated that most of the exchange process could be categorized. Findings also showed that water changes occurred more frequently around the sodium ion than around the lithium ion.

Research, Water, Molecular dynamics, Sodium, Sodium (Chemical element), Cations, Lithium, Lithium (Metal), Solvents, Water analysis

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Molecular dynamics simulatior 3+n of Fe(super 2+)(aq) and Fe(supe)(aq)

Article Abstract:

The structure and dynamics of water molecules around the Fe(super 2+) and Fe(super 3+) ions, as well as the ionic diffusion is discussed, using a new flexible water model (SPC+CCL) combined with ion-water potential. It is concluded that the flexible-water model SPC+CCL describes the structural properties and the diffusion equally well or better than the SPC/E water model for the Fe(super 2+)(ag) and Fe(super 3+)(ag) solutions.

Observations, Water chemistry, Iron, Iron (Metal), Dynamics, Dynamics (Mechanics), Structure

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