Author, as appears in the article.: Artin Serapian, Stefano; Bo, Carles;
Department: Química Física i Inorgànica
URV's Author/s: Bo Jané, Carles
Keywords: Relative stability Polyoxometalates synthesis Molecular-dynamics simulations Ionic liquids Fe-iii Electronic-properties Co-iii Cation size Aqueous-solutions Alpha-keggin
Abstract: 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.
Thematic Areas: 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
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: carles.bo@urv.cat
Author identifier: 0000-0001-9581-2922
Record's date: 2024-09-07
Papper version: info:eu-repo/semantics/acceptedVersion
Link to the original source: https://pubs.acs.org/doi/10.1021/acs.jpcb.6b10387
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Journal Of Physical Chemistry b. 120 (50): 12959-12971
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
Article's DOI: 10.1021/acs.jpcb.6b10387
Entity: Universitat Rovira i Virgili
Journal publication year: 2016
Publication Type: Journal Publications
Repositori URV