RT Journal Article
T1 Structure, dynamics and conductivities of ionic liquid-alcohol mixtures
A1 Otero Mato, José Manuel
A1 Montes-Campos, Hadrián
A1 Gómez González, Víctor
A1 Montoto, Martín
A1 Cabeza Gras, Óscar
A1 Kondrat, Svyatoslav
A1 Varela Cabo, Luis Miguel
K1 Ionic liquids
K1 Conductivity
K1 Structure
K1 Alcohols
K1 Molecular dynamics simulation
AB We study the microscopic structure and transport properties of ions in mixtures of 1-butyl-3-methylimidazolium and 1-butyl-3-ethylimidazolium iodide with ethanol using atomistic molecular dynamics simulations and conductivity measurements. Compared with the same ionic liquids in water, we reveal essential differences in ionic structure that are closely related to the differences in the solubility mechanisms of both types of solvents. In particular, unlike for aqueous solutions, we find a homogeneous distribution of solvent molecules in the system, i.e., we observe no cluster formation, which agrees with the nano-structured solvation paradigm. In addition, we calculate the conductivities of these systems in the whole concentration range and compare them with experimental data. Although the simulated values slightly underestimate the experimental ones, they reproduce the shape of the experimental conductivity dome reasonably well. We also show that the pseudo-lattice random-alloy model, which is based on microscopic ion jumping frequencies, describes the conductivity data accurately. We compute the average jumping frequencies directly from simulations and find that they agree well with those obtained by fitting the simulation conductivity data. These results show that the pseudo-lattice random-alloy model provides a valuable tool to describe the conductivities of ionic liquid–solvent mixtures and particularly their concentration dependence. It shall also apply to other systems, e.g., inorganic electrolytes and dispersed ionic conductors
PB Elsevier
YR 2022
FD 2022
LK http://hdl.handle.net/10347/29058
UL http://hdl.handle.net/10347/29058
LA eng
NO Journal of Molecular Liquids 355 (2022) 118955
NO The financial support of the Spanish Ministry of Economy and Competitiveness (Projects MAT2017-89239-C2-1-P and MAT2017-89239- C2-2-P) is gratefully acknowledged. Moreover, this work was funded by the Xunta de Galicia (ED431D 2017/06, ED431E 2018/08, GRC ED431C 2016/001 and GRC ED431C 2020/10)
DS Minerva
RD 29 abr 2026