Lanthanoids(III) and actinoids(III) in water: Diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations

By using polarizable molecular dynamics (MD) simulations of lanthanoid(III) and actinoid(III) ions in water, we obtained ionic diffusion coefficients and hydration enthalpies for both series. These values are in good agreement with experiments. Simulations thus allow us to relate them to microscopic...

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Veröffentlicht in:Pure and applied chemistry 2012-07, Vol.85 (1), p.237-246
Hauptverfasser: Martelli, Fausto, Abadie, Sacha, Simonin, Jean-Pierre, Vuilleumier, Rodolphe, Spezia, Riccardo
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container_end_page 246
container_issue 1
container_start_page 237
container_title Pure and applied chemistry
container_volume 85
creator Martelli, Fausto
Abadie, Sacha
Simonin, Jean-Pierre
Vuilleumier, Rodolphe
Spezia, Riccardo
description By using polarizable molecular dynamics (MD) simulations of lanthanoid(III) and actinoid(III) ions in water, we obtained ionic diffusion coefficients and hydration enthalpies for both series. These values are in good agreement with experiments. Simulations thus allow us to relate them to microscopic structure. In particular, across the series the diffusion coefficients decrease, reflecting the increase of ion–water interaction. Hydration enthalpies also show that interactions increase from light to heavy ions in agreement with experiment. The apparent contradictory result of the decrease of the diffusion coefficient with decreasing ionic radius is tentatively explained in terms of dielectric friction predominance on Stokes’ diffusive regime.
doi_str_mv 10.1351/PAC-CON-12-02-08
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subjects actinides
Chemical Physics
Diffusion coefficient
Enthalpy
Heavy ions
Hydration
Ion diffusion
lanthanides
Molecular dynamics
Physics
Simulation
thermodynamics
water
title Lanthanoids(III) and actinoids(III) in water: Diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations
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