Articles producció científica> Química Física i Inorgànica

Simulating the Favourable Aggregation of Monolacunary Keggin Anions

  • Datos identificativos

    Identificador: imarina:5131439
    Autores:
    Artin Serapian, StefanoBo, Carles
    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.
  • Otros:

    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: 2024-09-07
    Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
    Enlace a la fuente original: https://pubs.acs.org/doi/10.1021/acs.jpcb.6b10387
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    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
    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
  • Palabras clave:

    Chemistry, Physical,Materials Chemistry,Medicine (Miscellaneous),Physical and Theoretical Chemistry,Surfaces, Coatings and Films
    Relative stability
    Polyoxometalates synthesis
    Molecular-dynamics simulations
    Ionic liquids
    Fe-iii
    Electronic-properties
    Co-iii
    Cation size
    Aqueous-solutions
    Alpha-keggin
    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
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