RT Journal Article
T1 Structure, dynamics and ionic conductivities of ternary ionic liquid/lithium salt/DMSO mixtures
A1 Martínez Crespo, Pablo
A1 Otero Lema, Martín
A1 Cabeza Gras, Óscar
A1 Montes-Campos, Hadrián
A1 Varela Cabo, Luis Miguel
K1 Ionic liquids
K1 Conductivity
K1 Structure
K1 DMSO
K1 Molecular dynamics simulations
K1 Density functional theory
AB 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
PB Elsevier
YR 2022
FD 2022
LK http://hdl.handle.net/10347/29069
UL http://hdl.handle.net/10347/29069
LA eng
NO Journal of Molecular Liquids 359 (2022) 119188
NO 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
DS Minerva
RD 29 abr 2026