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 | 2020-04-22T12:13:49Z | |
dc.date.available | 2020-04-22T12:13:49Z | |
dc.date.issued | 2019-03 | |
dc.identifier.citation | Pérez Conesa, S., Torrico Perdomo, F.M., Martínez Fernández, J.M., Rodríguez Pappalardo, R. y Sánchez Marcos, E. (2019). A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields. The Journal of Chemical Physics, 150 (10), 104504. | |
dc.identifier.issn | 0021-9606 | es |
dc.identifier.issn | 1089-7690 | es |
dc.identifier.uri | https://hdl.handle.net/11441/95598 | |
dc.description.abstract | A set of new ab initio force fields for aqueous [AnO2]
2+/+ (An = Np(VI,V), Pu(VI), Am(VI)) has been developed using the Hydrated Ion
(HI) model methodology previously used for [UO2]
2+. Except for the non-electrostatic contribution of the HI-bulk water interaction, the
interaction potentials are individually parameterized. Translational diffusion coefficients, hydration enthalpies, and vibrational normal mode
frequencies were calculated from the MD simulations. Physico-chemical properties satisfactorily agree with experiments validating the robustness of the force field strategy. The solvation dynamics and structure for all hexavalent actinoids are extremely similar and resemble our
previous analysis of the uranyl cation. This supports the idea of using the uranyl cation as a reference for the study of other minor actinyls. The
comparison between the NpO2+
2 and NpO+
2 hydration only provides significant differences in first and second shell distances and second-shell
mean residence times. We propose a single general view of the [AnO2]
2+/+ hydration structure: aqueous actinyls are amphiphilic anisotropic
solutes which are equatorially conventional spherically symmetric cations capped at the poles by clathrate-like water structures. | es |
dc.description.sponsorship | Junta de Andalucía de España, Plan Andaluz de Investigación-FQM-282 | es |
dc.format | application/pdf | es |
dc.format.extent | 11 p. | es |
dc.language.iso | eng | es |
dc.publisher | AIP Publishing | es |
dc.relation.ispartof | The Journal of Chemical Physics, 150 (10), 104504. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields | 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 | FQM-282 | es |
dc.relation.publisherversion | https://aip.scitation.org/doi/10.1063/1.5083216 | es |
dc.identifier.doi | 10.1063/1.5083216 | es |
dc.journaltitle | The Journal of Chemical Physics | es |
dc.publication.volumen | 150 | es |
dc.publication.issue | 10 | es |
dc.publication.initialPage | 104504 | es |
dc.identifier.sisius | 20650328 | es |
dc.contributor.funder | Junta de Andalucía | |