Lois-Cuns, RaúlOtero-Lema, MartínRivera-Pousa, AlejandroVallet Moreno, PabloParajó Vieito, Juan JoséCabeza Gras, ÓscarMontes-Campos, HadriánMéndez-Morales, TrinidadVarela Cabo, Luis Miguel2023-11-102023-11-102023-06-20Journal of Molecular Liquids 385 (2023) 1223610167-7322http://hdl.handle.net/10347/31253The structure and dynamics of binary mixtures of a protic ionic liquid (ethylammonium nitrate) and ethylene carbonate are studied by means of atomistic molecular dynamics simulations and experimental measurements both in bulk and at the electrochemical interface. The solubility limit was experimentally found at 0.6 carbonate molar fraction. Likewise, density and conductivity experimental data are compared with computational results. Also, distribution and correlation functions obtained from bulk simulations are analyzed in the miscible range to clarify the role of the carbonate in the coordination and diffusion of ionic species. Understanding the evolution of the hydrogen bond network is of particular importance since its strength is detected as the most relevant feature in the structural organization of the mixture. Regarding the effects of the presence of an interface, the orientations of the molecules and the density and charge profiles are calculated both in the absence and in the presence of an electric field. This analysis reveals the tendency of the carbonate to displace the ionic liquid from the near-wall region when concentration is increasedeng© 2023 The Author(s). Published by Elsevier B.V. This article is available under the Creative Commons CC-BY-NC-ND license and permits non-commercial use of the work as published, without adaptation or alteration provided the work is fully attributedAttribution-NonCommercial-NoDerivatives 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc-nd/4.0/Ionic liquidEthylene carbonateElectrochemical interfaceStructureDynamicsMolecular dynamics simulationsjournal article10.1016/j.molliq.2023.122361open access