Autor según el artículo: Artin Serapian, Stefano; Bo, Carles;
Departamento: Química Física i Inorgànica
Autor/es de la URV: Bo Jané, Carles
Palabras clave: Relative stability Polyoxometalates synthesis Molecular-dynamics simulations Ionic liquids Fe-iii Electronic-properties Co-iii Cation size Aqueous-solutions Alpha-keggin
Resumen: We here present a series of classical molecular dynamics simulations (MD) on aqueous solutions of the salts Li5AlW12O40 and Li9AlW11O39, providing us with valuable insight on their aggregative behavior. Analysis of relative dipole moment orientation in pairs of aggregated [AlW11O39]9− excludes that their large dipole moment is behind their greater propensity to aggregate. On the other hand, MD simulations of the aqueous Li+ salt of the fictitious [AlW12O40]9− , as high in charge as [AlW11O39]9−, but lacking dipole moment and tetrahedral in shape like [AlW12O40]5− reveal that it is in fact the higher negative charge itself that promotes aggregation, by allowing to recruit a higher number of Li+ countercations, which then act as an electrostatic glue. The lower charge on [AlW12O40]5−, on the other hand, is not able to muster enough Li+ countercations for it to aggregate favorably.
Áreas temáticas: Surfaces, coatings and films Química Physical and theoretical chemistry Medicine (miscellaneous) Medicina veterinaria Medicina ii Medicina i Materials chemistry Materiais Interdisciplinar General medicine Farmacia Engenharias iv Engenharias iii Engenharias ii Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência de alimentos Chemistry, physical Biotecnología Biodiversidade Astronomia / física
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
Direcció de correo del autor: carles.bo@urv.cat
Identificador del autor: 0000-0001-9581-2922
Fecha de alta del registro: 2023-10-21
Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
Enlace a la fuente original: https://pubs.acs.org/doi/10.1021/acs.jpcb.6b10387
Referencia al articulo segun fuente origial: Journal Of Physical Chemistry b. 120 (50): 12959-12971
Referencia de l'ítem segons les normes APA: Artin Serapian, Stefano; Bo, Carles; (2016). Simulating the Favourable Aggregation of Monolacunary Keggin Anions. Journal Of Physical Chemistry b, 120(50), 12959-12971. DOI: 10.1021/acs.jpcb.6b10387
URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/
DOI del artículo: 10.1021/acs.jpcb.6b10387
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2016
Tipo de publicación: Journal Publications
Repositori URV