Mostrar el registro sencillo del ítem

Ponencia

dc.creatorSánchez Marcos, Enriquees
dc.creatorCorbacho Beret, Elizabethes
dc.creatorMartínez Fernández, José Manueles
dc.creatorRodríguez Pappalardo, Rafaeles
dc.creatorAyala Espinar, Reglaes
dc.creatorMuñoz Páez, Adelaes
dc.date.accessioned2020-12-01T11:46:50Z
dc.date.available2020-12-01T11:46:50Z
dc.date.issued2007
dc.identifier.citationSánchez Marcos, E., Corbacho Beret, E., Martínez Fernández, J.M., Rodríguez Pappalardo, R., Ayala Espinar, R. y Muñoz Páez, A. (2007). Coupling MD simulations and X-ray absorption spectroscopy to study ions in solution. En International Conference on Computational Methods in Science and Engineering (621-626), Corfu, Grecia: American Institute of Physics.
dc.identifier.issn0094-243X (impreso)es
dc.identifier.issn1551-7616 (electrónico)es
dc.identifier.urihttps://hdl.handle.net/11441/102866
dc.description.abstractThe structure of ionic solutions is a key-point in understanding physicochemical properties of electrolyte solutions. Among the reduced number of experimental techniques which can supply direct information on the ion environment, Xray Absorption techniques (XAS) have gained importance during the last decades although they are not free of difficulties associated to the data analysis leading to provide reliable structures. Computer simulations of ions in solution is a theoretical alternative to provide information on the solvation structure. Thus, the use of computational chemistry can increase the imderstanding of these systems although an accurate description of ionic solvation phenomena represents nowadays a significant challenge to theoretical chemistry. We present: (a) the assignment of features in the XANES spectrum to well defined structural motif in the ion environment, (b) MD-based evaluation of EXAFS parameters used in the fitting procedure to make easier the structural resolution, and (c) the use of the agreement between experimental and simulated XANES spectra to help in the choice of a given intermolecular potential for Computer Simulations. Chemical problems examined are: (a) the identification of the second hydration shell in dilute aqueous solutions of highly-charged cations, such as Cr +, Rli +, Ir^+, (b) the invisibility by XAS of certain structures characterized by Computer Simulations but exhibiting high dynamical behavior and (c) the solvation of Br^ in acetonitrile.es
dc.description.sponsorshipGobierno de España CTQ2005-03657es
dc.description.sponsorshipJunta de Andalucía FQM282es
dc.formatapplication/pdfes
dc.format.extent7 p.es
dc.language.isoenges
dc.publisherAmerican Institute of Physicses
dc.relation.ispartofInternational Conference on Computational Methods in Science and Engineering (2007), p 621-626
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectAqueous solutiones
dc.subjectIonic hydrationes
dc.subjectMolecular Dynamicses
dc.subjectEXAFSes
dc.subjectXANESes
dc.subjectSpectra simulationes
dc.titleCoupling MD simulations and X-ray absorption spectroscopy to study ions in solutiones
dc.typeinfo:eu-repo/semantics/conferenceObjectes
dcterms.identifierhttps://ror.org/03yxnpp24
dc.type.versioninfo:eu-repo/semantics/publishedVersiones
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Química Físicaes
dc.relation.projectIDCTQ2005-03657es
dc.relation.projectIDFQM282es
dc.relation.publisherversionhttps://doi.org/10.1063/1.2827049es
dc.identifier.doi10.1063/1.2827049es
dc.publication.initialPage621es
dc.publication.endPage626es
dc.eventtitleInternational Conference on Computational Methods in Science and Engineeringes
dc.eventinstitutionCorfu, Greciaes
dc.contributor.funderGobierno de Españaes
dc.contributor.funderJunta de Andalucíaes

FicherosTamañoFormatoVerDescripción
Coupling MD Simulations and ...825.6KbIcon   [PDF] Ver/Abrir  

Este registro aparece en las siguientes colecciones

Mostrar el registro sencillo del ítem

Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Excepto si se señala otra cosa, la licencia del ítem se describe como: Attribution-NonCommercial-NoDerivatives 4.0 Internacional