Mixtures of Ethylammonium Nitrate and Ethylene Carbonate: Bulk and Interfacial Analysis

[Abstract] The 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 increased.The financial support of the Spanish Ministry of Science and Innovation (PID2021-126148NA-I00 funded by MCIN/AEI/10.13039/501100011033/FEDER, UE) is gratefully acknowledged. Moreover, this work was funded by the Xunta de Galicia (ED431E 2018/08 and GRC ED431C 2020/10). All these research projects were partially supported by FEDER. Authors acknowledge P. Rojo-Garea (iMATUS, University of Santiago de Compostela) for the technical support in conductivity experimental measurements. A.R.P. thanks the Spanish Ministry of Education for his FPU grant. M.O.L. wishes to thank the Xunta the Galicia for his “Axudas de apoio á etapa predoutoral” grant. 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. 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. P.V. thanks the Spanish Ministry of Education for his FPI grant. J.J.P. thanks I2C postdoctoral Program of Xunta de Galicia. R.L.C. acknowledges his Predoctoral Contract under the framework of the project PID2021-126148NA-I00 funded by MCIN/AEI/10.13039/501100011033/FEDER, UE. Facilities provided by the Galician Supercomputing Centre (CESGA) are also acknowledgedXunta de Galicia; ED431E 2018/08Xunta de Galicia; GRC ED431C 2020/1

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