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 |
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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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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. 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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.</description><subject>actinides</subject><subject>Chemical Physics</subject><subject>Diffusion coefficient</subject><subject>Enthalpy</subject><subject>Heavy ions</subject><subject>Hydration</subject><subject>Ion diffusion</subject><subject>lanthanides</subject><subject>Molecular dynamics</subject><subject>Physics</subject><subject>Simulation</subject><subject>thermodynamics</subject><subject>water</subject><issn>0033-4545</issn><issn>1365-3075</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><sourceid>BENPR</sourceid><recordid>eNp1UU2P0zAQtRArUbp752iJCz0Yxl9NwgGpKh-NVLF72D1brmOzrpI42Amr7n_gP-NQxHJBGmk8z-89jeYh9IrCW8olfXez2ZLt9VdCGYFc5TO0oHwtCYdCPkcLAM6JkEK-QC9TOgKAqARboJ973Y_3ug--SW_qul5h3TdYm9H_A_keP-jRxvf4o3duSj702ATrnDfe9mP6rbk_NVGP85edHdvB24RdDB0eQqujf9SH1uIutNZMecbNqdedNwkn32VgVqZLdOF0m-zVn75Ed58_3W53ZH_9pd5u9sSIdTkSXTLJpWWN4AdhDoURIE1FOTSNXVtR2MJV0oARlFZOVqW2lElqhGNcUOMcX6LV2TfvqYboOx1PKmivdpu9mjGAoipKWv2gmfv6zB1i-D7ZNKpjmGKf11OMcWCi4IJnFpxZJoaUonV_bSmoOSCVA1I5IEWZglxllnw4Sx50m4_b2G9xOuXHk___pKWkjBf8F8vQmWw</recordid><startdate>20120701</startdate><enddate>20120701</enddate><creator>Martelli, Fausto</creator><creator>Abadie, Sacha</creator><creator>Simonin, Jean-Pierre</creator><creator>Vuilleumier, Rodolphe</creator><creator>Spezia, Riccardo</creator><general>De Gruyter</general><general>Walter de Gruyter GmbH</general><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7X7</scope><scope>7XB</scope><scope>88E</scope><scope>8FE</scope><scope>8FG</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>HCIFZ</scope><scope>K9.</scope><scope>KB.</scope><scope>M0S</scope><scope>M1P</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>1XC</scope><orcidid>https://orcid.org/0000-0002-5350-8225</orcidid><orcidid>https://orcid.org/0000-0001-5160-489X</orcidid><orcidid>https://orcid.org/0000-0002-8246-8154</orcidid><orcidid>https://orcid.org/0000-0001-5386-699X</orcidid></search><sort><creationdate>20120701</creationdate><title>Lanthanoids(III) and actinoids(III) in water: Diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations</title><author>Martelli, Fausto ; 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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.</abstract><cop>Berlin</cop><pub>De Gruyter</pub><doi>10.1351/PAC-CON-12-02-08</doi><tpages>10</tpages><orcidid>https://orcid.org/0000-0002-5350-8225</orcidid><orcidid>https://orcid.org/0000-0001-5160-489X</orcidid><orcidid>https://orcid.org/0000-0002-8246-8154</orcidid><orcidid>https://orcid.org/0000-0001-5386-699X</orcidid><oa>free_for_read</oa></addata></record> |
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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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