Gibbs energies of transfer of alkali metal cations between mutually saturated water-solvent systems determined from extraction experiments with radiotracer (super 137)Cs

Article Abstract:

A study was conducted to ascertain the linearities of Delta(sub t)(super 0 *)(M(super +) values on respective DeltaG(sub hydr)(super 0)(M(super +)'s which works well for either four cations Cs(super +) , Rb(super +) , K(super +) , and Na(super +) (nitrosolvents), or for three cations Cs(super +), Rb(super +), and K(super +). The findings suggest that the anomalies for Li(super +) and, to lesser extent for Na(super +) could be accounted for by excessive hydration of these ions in the water-rich organic phases.

Gibbs' free energy, Solvents, Radioactive tracers

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Effective interaction potentials for alkali and alkaline earth metal ions in SPC/E water and polarization model of hydrated ions

Article Abstract:

The ion-ion distribution functions obtained from implicit-water Monte Carlo (MC) simulations of electrolyte solution with these potentials are explored. An improved model of ions include approximations of the ion hydration shell polarization and specific short-range ion-ion interaction, which allows approximation of the potential of mean force acting on ions in strong electric fields of highly charged macromolecules and bilayers.

Hydrates

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Effective interaction potentials for alkali and alkaline earth metal ions in SPC/E water and prediction of mean ion activity coefficients

Article Abstract:

Molecular dynamics (MD) simulations are used to determine the effective ion-ion potentials between alkali and alkaline earth cations and a chloride anion in the extended simple point charge model (SPC/E) water. The effective potentials are used in implicit-solvent Monte Carlo (MC) simulations of electrolyte solutions to calculate ion activity coefficients at electrolyte concentrations between 0.1 and 1 M.

Molecular dynamics

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