RT Journal Article
T1 Interfacial structure of protic and aprotic ionic liquid-DMSO-Li salt mixtures near charged and neutral electrodes: A Molecular Dynamics study
A1 Otero Lema, Martín
A1 Martínez Crespo, Pablo
A1 Méndez Morales, Trinidad
A1 Montes-Campos, Hadrián
A1 Varela Cabo, Luis Miguel
K1 Ionic liquids
K1 Structure
K1 Molecular Dynamics
K1 DMSO
K1 Implicit interfaces
K1 Ternary mixtures
AB In this paper we report classical Molecular Dynamics simulations of the interfacial structure of two ternary mixtures, based on both a protic (ethylammonium nitrate, EAN) and an aprotic (1-ethyl-3-methylimidazolium tetrafluoroborate, EMIMBF4) ionic liquid. A molecular solvent (dimethylsulfoxide, DMSO) and a lithium salt with common anion are the rest of the components of the mixtures. The simulations were performed with implicit graphene walls, both neutral and charged with a surface charge density of ±1 e/nm2. Density, charge and electrostatic potential profiles as well as integral capacitances were calculated for all systems. For both liquids, the evolution of the density profiles throughout the DMSO concentration range are in accordance with previously characterized bulk properties of such systems. In the case of charged interfaces, the adsorption of Li+ cations into the negative electrode was found to be possible for the protic liquid, but unfavourable in the case of the aprotic one. Moreover, the probability distribution functions for the orientation of all molecular species near the interfaces were computed, and they indicate a tendency of the solvent molecules to form a dense layer at the interface separating the ionic liquids from the electrodes. The influence of hydrogen bonds in determining the dissimilitudes between protic and aprotic mixtures is highlighted
PB Elsevier
YR 2023
FD 2023-07-05
LK http://hdl.handle.net/10347/31252
UL http://hdl.handle.net/10347/31252
LA eng
NO Journal of Molecular Liquids 386 (2023) 122492
NO The financial support of the Spanish Ministry of Science and Innovation (PID2021-126148NA-I00 funded by MCIN/AEI/10.13039/ 501100011033/FEDER, UE) are gratefully acknowledged. H. M. C. thanks the USC for his “Convocatoria de Recualificación do Sistema Universitario Español-Margarita Salas” postdoctoral grant under the “Plan de Recuperación Transformación” program funded by the Spanish Ministry of Universities with European Union's NextGenerationEU funds. This work was supported by the Fundacão para a Ciência e Tecnologia (FCT) funded by national funds through the FCT/MCTES (PIDDAC)) to CIQUP, Faculty of Science, University of Porto (Project UIDB/00081/2020), IMS-Institute of Molecular Sciences (LA/P/0056/2020). T. M. M. acknowledges her contract funded by the pilot program of the USC for the recruitment of distinguished research personnel—call 2021 under the agreement between the USC and the Santander Bank for 2021–2024. M. O. L. and P. M. C. wish to thank the Xunta de Galicia for their “Axudas de apoio á etapa predoutoral” grants (ED481A 2022/236 and ED481A 2022/045)
DS Minerva
RD 22 abr 2026