dc.contributor.editor | Sánchez Marcos, Enrique | es |
dc.creator | Pérez Conesa, Sergio | es |
dc.creator | Torrico Perdomo, Francisco Miguel | es |
dc.creator | Martínez Fernández, José Manuel | es |
dc.creator | Rodríguez Pappalardo, Rafael | es |
dc.creator | Sánchez Marcos, Enrique | es |
dc.date.accessioned | 2020-04-23T07:58:24Z | |
dc.date.available | 2020-04-23T07:58:24Z | |
dc.date.issued | 2016-12 | |
dc.identifier.citation | Pérez 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.identifier.issn | 0021-9606 | es |
dc.identifier.issn | 1089-7690 | es |
dc.identifier.uri | https://hdl.handle.net/11441/95626 | |
dc.description.abstract | A 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 experiment. | es |
dc.description.sponsorship | Junta de Andalucía de España, Proyecto de Excelencia-P11-FQM 7607 | es |
dc.format | application/pdf | es |
dc.format.extent | 12 p. | es |
dc.language.iso | eng | es |
dc.publisher | AIP Publishing | es |
dc.relation.ispartof | The Journal of Chemical Physics, 145 (22), 224502. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.projectID | P11-FQM 7607 | es |
dc.relation.publisherversion | https://aip.scitation.org/doi/10.1063/1.4971432 | es |
dc.identifier.doi | 10.1063/1.4971432 | es |
dc.journaltitle | The Journal of Chemical Physics | es |
dc.publication.volumen | 145 | es |
dc.publication.issue | 22 | es |
dc.publication.initialPage | 224502 | es |
dc.contributor.funder | Junta de Andalucía | |