Autor segons l'article: Artin Serapian, Stefano; Bo, Carles;
Departament: Química Física i Inorgànica
Autor/s de la URV: Bo Jané, Carles
Paraules clau: Relative stability Polyoxometalates synthesis Molecular-dynamics simulations Ionic liquids Fe-iii Electronic-properties Co-iii Cation size Aqueous-solutions Alpha-keggin
Resum: 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.
Àrees temàtiques: 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
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
Adreça de correu electrònic de l'autor: carles.bo@urv.cat
Identificador de l'autor: 0000-0001-9581-2922
Data d'alta del registre: 2024-09-07
Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
Enllaç font original: https://pubs.acs.org/doi/10.1021/acs.jpcb.6b10387
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
Referència a l'article segons font original: Journal Of Physical Chemistry b. 120 (50): 12959-12971
Referència 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
DOI de l'article: 10.1021/acs.jpcb.6b10387
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2016
Tipus de publicació: Journal Publications
Repositori URV