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dc.contributor.editorSánchez Marcos, Enriquees
dc.creatorPérez Conesa, Sergioes
dc.creatorTorrico Perdomo, Francisco Migueles
dc.creatorMartínez Fernández, José Manueles
dc.creatorRodríguez Pappalardo, Rafaeles
dc.creatorSánchez Marcos, Enriquees
dc.identifier.citationPérez Conesa, S., Torrico Perdomo, F.M., Martínez Fernández, J.M., Rodríguez Pappalardo, R. y Sánchez Marcos, E. (2016). A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics. The Journal of Chemical Physics, 145 (22), 224502.
dc.description.abstractA new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, energetics, and dynamics of the hydration of uranyl in aqueous solution. It is the first force field that explicitly parameterizes the interaction of the uranyl hydrate with bulk water molecules to accurately define the second-shell behavior. The [UO2(H2O)5 ] 2+ presents a first hydration shell U–O average distance of 2.46 Å and a second hydration shell peak at 4.61 Å corresponding to 22 molecules using a coordination number definition based on a multisite solute cavity. The second shell solvent molecules have longer mean residence times than those corresponding to the divalent monatomic cations. The axial regions are relatively de-populated, lacking direct hydrogen bonding to apical oxygens. Angle-solved radial distribution functions as well as the spatial distribution functions show a strong anisotropy in the ion hydration. The [UO2(H2O)5 ] 2+ solvent structure may be regarded as a combination of a conventional second hydration shell in the equatorial and bridge regions, and a clathrate-like low density region in the axial region. Translational diffusion coefficient, hydration enthalpy, power spectra of the main vibrational modes, and the EXAFS spectrum simulated from molecular dynamics trajectories agree fairly well with the
dc.description.sponsorshipJunta de Andalucía de España, Proyecto de Excelencia-P11-FQM 7607es
dc.publisherAIP Publishinges
dc.relation.ispartofThe Journal of Chemical Physics, 145 (22), 224502.
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.titleA hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamicses
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Química Físicaes
dc.relation.projectIDP11-FQM 7607es
dc.journaltitleThe Journal of Chemical Physicses
dc.contributor.funderJunta de Andalucía

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