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Structure, Dynamics and Ionic Conductivities of Ternary Ionic Liquid/Lithium Salt/DMSO Mixtures
dc.contributor.author | Martínez-Crespo, Pablo | |
dc.contributor.author | Otero-Lema, Martín | |
dc.contributor.author | Cabeza, Óscar | |
dc.contributor.author | Montes Campos, Hadrián | |
dc.contributor.author | Varela, Luis M. | |
dc.date.accessioned | 2022-09-22T10:07:40Z | |
dc.date.available | 2022-09-22T10:07:40Z | |
dc.date.issued | 2022-04-28 | |
dc.identifier.citation | Martínez-Crespo, P., Otero-Lema, M., Cabeza, O., Montes-Campos, H., Varela, L.M., 2022. Structure, dynamics and ionic conductivities of ternary ionic liquid/lithium salt/DMSO mixtures. Journal of Molecular Liquids 359, 119188. https://doi.org/10.1016/j.molliq.2022.119188 | es_ES |
dc.identifier.issn | 0167-7322 | |
dc.identifier.uri | http://hdl.handle.net/2183/31710 | |
dc.description.abstract | [Abstract] In this paper we report classical Molecular Dynamics and ab initio Density Functional Theory simulations of the structure and single particle dynamics of ternary mixtures of a protic (ethylammonium nitrate, EAN) and an aprotic (1-Ethyl-3-methylimidazolium tetrafluoroborate, EMIMBF4) ionic liquid, lithium salts with common anion and a molecular cosolvent, dimethyl sulfoxide (DMSO). The coordination numbers and electrical conductivities of the different mixtures have been calculated throughout the whole concentration range, and the differences between mixtures with the protic and aprotic ionic liquids were analyzed. In both cases, the evolution of the electrical conductivity is seen to correlate well with the formation of mixed tetrahedral solvation complexes of lithium cations with ionic liquid anions and cosolvent molecules. The differences in the solvation and charge transport mechanisms in hydrogen bonded mixtures and those based in the aprotic ionic liquid are analyzed. Our conclusions indicate that the major feature behind the electrical conductivity of the ternary mixtures is the composition of the solvation shell of the metal cations in the mixtures and the rate at which anions in it are replaced by DMSO molecules. | es_ES |
dc.description.sponsorship | The financial support of the Spanish Ministry of Economy and Competitiveness (Projects MAT2017-89239-C2-1-P, MAT2017-89239-C2-2-P) is gratefully acknowledged. Moreover, this work was funded by the Xunta de Galicia (ED431E 2018/08 and GRC 369 ED431C 2020/10). All these research projects were partially supported by FEDER. H. M-C. thanks the USC for his “Convocatoria de Recualificación del Sistema Universitario Español-Margarita Salas” postdoc grant under the “Plan de Recuperación, Transformación y Resiliencia” program funded by the Spanish Ministry of Universities with European Union’s NextGenerationEU funds | es_ES |
dc.description.sponsorship | Xunta de Galicia; ED431E 2018/08 | es_ES |
dc.description.sponsorship | Xunta de Galicia; GRC 369 ED431C 2020/10 | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | Elsevier | es_ES |
dc.relation | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/MAT2017-89239-C2-1-P/ES/MATERIALES INTELIGENTES PARA LOS RETOS ELECTROQUIMICOS Y FOTONICOS: LIQUIDOS IONICOS E IONOGELES HIBRIDOS/ | |
dc.relation | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/MAT2017-89239-C2-2-P/ES/CARACTERIZACION DE LA ESTABILIDAD ELECTROQUIMICA Y DEL TRANSPORTE DE CARGA EN LIQUIDOS IONICOS E IONOGELES HIBRIDOS/ | |
dc.relation.uri | https://doi.org/10.1016/j.molliq.2022.119188 | es_ES |
dc.rights | Atribución-NoComercial-SinDerivadas 4.0 Internacional | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.subject | Ionic liquids | es_ES |
dc.subject | Conductivity | es_ES |
dc.subject | Structure | es_ES |
dc.subject | DMSO | es_ES |
dc.subject | Molecular dynamics simulations | es_ES |
dc.subject | Density functional theory | es_ES |
dc.title | Structure, Dynamics and Ionic Conductivities of Ternary Ionic Liquid/Lithium Salt/DMSO Mixtures | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.access | info:eu-repo/semantics/openAccess | es_ES |
UDC.journalTitle | Journal of Molecular Liquids | es_ES |
UDC.volume | 359 | es_ES |
UDC.startPage | 119188 | es_ES |
dc.identifier.doi | 10.1016/j.molliq.2022.119188 |