Dynamical characterization of active regions environments for ion dynamics in Lithium metasilicate glasses

Autores
Balbuena, Cristian; Frechero, Marisa Alejandra; Montani, Ruben Alfredo
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Surprisingly, there is not a complete and general working theory for the ionic conduction on structurally disordered inorganic solids at present. In this context, lithium metasilicate glasses appear as paradigmatic and they have been extensively used for investigation in order to identify the main ingredients for a working theory of ionic conducting glasses. In particular among one of these main ingredients, the interaction among the mobile cations appears relevant, especially after recent results showing the existence of preferred pathways for ionic migration. We have performed Molecular Dynamics simulations on lithium metasilicate to better understand the ion-ion interactions. We introduce a very useful tool developed by Harrowell and co-workers (2004) to study propensity to movement and the use of the Pearson´s coefficient to characterize the correlation among the different kinds of ion. Our study allows us to support - from an alternative point of view - the idea of a landscape of energy for lithium ions with high propensity to movement (which eventually belongs to a high propensity cluster as defined in our previous work) and strongly dependent on the interaction among them. On the contrary, in the same window of time, these lithium ions do not strongly correlate with their nearest oxygen ions.
Fil: Balbuena, Cristian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Frechero, Marisa Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Montani, Ruben Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Materia
Silicate Glasses
Ionic Conductivity
Molecular Dynamics
Isoconfigurational Ensemble Method
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5480
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/5480
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Dynamical characterization of active regions environments for ion dynamics in Lithium metasilicate glassesBalbuena, CristianFrechero, Marisa AlejandraMontani, Ruben AlfredoSilicate GlassesIonic ConductivityMolecular DynamicsIsoconfigurational Ensemble Methodhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Surprisingly, there is not a complete and general working theory for the ionic conduction on structurally disordered inorganic solids at present. In this context, lithium metasilicate glasses appear as paradigmatic and they have been extensively used for investigation in order to identify the main ingredients for a working theory of ionic conducting glasses. In particular among one of these main ingredients, the interaction among the mobile cations appears relevant, especially after recent results showing the existence of preferred pathways for ionic migration. We have performed Molecular Dynamics simulations on lithium metasilicate to better understand the ion-ion interactions. We introduce a very useful tool developed by Harrowell and co-workers (2004) to study propensity to movement and the use of the Pearson´s coefficient to characterize the correlation among the different kinds of ion. Our study allows us to support - from an alternative point of view - the idea of a landscape of energy for lithium ions with high propensity to movement (which eventually belongs to a high propensity cluster as defined in our previous work) and strongly dependent on the interaction among them. On the contrary, in the same window of time, these lithium ions do not strongly correlate with their nearest oxygen ions.Fil: Balbuena, Cristian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; ArgentinaFil: Frechero, Marisa Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; ArgentinaFil: Montani, Ruben Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; ArgentinaElsevier2013-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5480Balbuena, Cristian; Frechero, Marisa Alejandra; Montani, Ruben Alfredo; Dynamical characterization of active regions environments for ion dynamics in Lithium metasilicate glasses; Elsevier; Journal of Non-crystalline Solids; 369; 5-2013; 17-220022-3093enginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnoncrysol.2013.03.017info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022309313001531info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:36:23Zoai:ri.conicet.gov.ar:11336/5480instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:36:23.479CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Dynamical characterization of active regions environments for ion dynamics in Lithium metasilicate glasses
title Dynamical characterization of active regions environments for ion dynamics in Lithium metasilicate glasses
spellingShingle Dynamical characterization of active regions environments for ion dynamics in Lithium metasilicate glasses
Balbuena, Cristian
Silicate Glasses
Ionic Conductivity
Molecular Dynamics
Isoconfigurational Ensemble Method
title_short Dynamical characterization of active regions environments for ion dynamics in Lithium metasilicate glasses
title_full Dynamical characterization of active regions environments for ion dynamics in Lithium metasilicate glasses
title_fullStr Dynamical characterization of active regions environments for ion dynamics in Lithium metasilicate glasses
title_full_unstemmed Dynamical characterization of active regions environments for ion dynamics in Lithium metasilicate glasses
title_sort Dynamical characterization of active regions environments for ion dynamics in Lithium metasilicate glasses
dc.creator.none.fl_str_mv Balbuena, Cristian
Frechero, Marisa Alejandra
Montani, Ruben Alfredo
author Balbuena, Cristian
author_facet Balbuena, Cristian
Frechero, Marisa Alejandra
Montani, Ruben Alfredo
author_role author
author2 Frechero, Marisa Alejandra
Montani, Ruben Alfredo
author2_role author
author
dc.subject.none.fl_str_mv Silicate Glasses
Ionic Conductivity
Molecular Dynamics
Isoconfigurational Ensemble Method
topic Silicate Glasses
Ionic Conductivity
Molecular Dynamics
Isoconfigurational Ensemble Method
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Surprisingly, there is not a complete and general working theory for the ionic conduction on structurally disordered inorganic solids at present. In this context, lithium metasilicate glasses appear as paradigmatic and they have been extensively used for investigation in order to identify the main ingredients for a working theory of ionic conducting glasses. In particular among one of these main ingredients, the interaction among the mobile cations appears relevant, especially after recent results showing the existence of preferred pathways for ionic migration. We have performed Molecular Dynamics simulations on lithium metasilicate to better understand the ion-ion interactions. We introduce a very useful tool developed by Harrowell and co-workers (2004) to study propensity to movement and the use of the Pearson´s coefficient to characterize the correlation among the different kinds of ion. Our study allows us to support - from an alternative point of view - the idea of a landscape of energy for lithium ions with high propensity to movement (which eventually belongs to a high propensity cluster as defined in our previous work) and strongly dependent on the interaction among them. On the contrary, in the same window of time, these lithium ions do not strongly correlate with their nearest oxygen ions.
Fil: Balbuena, Cristian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Frechero, Marisa Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
Fil: Montani, Ruben Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Bahía Blanca. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur; Argentina
description Surprisingly, there is not a complete and general working theory for the ionic conduction on structurally disordered inorganic solids at present. In this context, lithium metasilicate glasses appear as paradigmatic and they have been extensively used for investigation in order to identify the main ingredients for a working theory of ionic conducting glasses. In particular among one of these main ingredients, the interaction among the mobile cations appears relevant, especially after recent results showing the existence of preferred pathways for ionic migration. We have performed Molecular Dynamics simulations on lithium metasilicate to better understand the ion-ion interactions. We introduce a very useful tool developed by Harrowell and co-workers (2004) to study propensity to movement and the use of the Pearson´s coefficient to characterize the correlation among the different kinds of ion. Our study allows us to support - from an alternative point of view - the idea of a landscape of energy for lithium ions with high propensity to movement (which eventually belongs to a high propensity cluster as defined in our previous work) and strongly dependent on the interaction among them. On the contrary, in the same window of time, these lithium ions do not strongly correlate with their nearest oxygen ions.
publishDate 2013
dc.date.none.fl_str_mv 2013-05
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/5480
Balbuena, Cristian; Frechero, Marisa Alejandra; Montani, Ruben Alfredo; Dynamical characterization of active regions environments for ion dynamics in Lithium metasilicate glasses; Elsevier; Journal of Non-crystalline Solids; 369; 5-2013; 17-22
0022-3093
url http://hdl.handle.net/11336/5480
identifier_str_mv Balbuena, Cristian; Frechero, Marisa Alejandra; Montani, Ruben Alfredo; Dynamical characterization of active regions environments for ion dynamics in Lithium metasilicate glasses; Elsevier; Journal of Non-crystalline Solids; 369; 5-2013; 17-22
0022-3093
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnoncrysol.2013.03.017
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0022309313001531
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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