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oai:riubu.ubu.es:10259/61782024-06-13T08:06:41Zcom_10259_6185com_10259_3591com_10259.4_106com_10259_2604com_10259_4323com_10259_5086col_10259_6186col_10259_4330

Experimental and molecular modeling study on the binary mixtures of [EMIM][BF4] and [EMIM][TFSI] ionic liquids Trenzado, José Luis Rodríguez, Ylenia Gutiérrez Vega, Alberto Cincotti, Alberto Aparicio Martínez, Santiago Ionic liquids Mixtures Intermolecular forces Thermodynamics Molecular simulation Química física Chemistry, Physical and theoretical The properties of [EMIM][BF4] + [EMIM][TFSI] double salt ionic liquid (DSIL) were studied as a function of mixtures composition and temperature. Experimental physicochemical properties combined with molecular simulation (quantum chemistry and classical molecular dynamics) were considered, thus providing a micro and macroscopic characterization of fluids’ structuring, intermolecular forces and molecular aggregation. The results were analysed in thermodynamics terms considering deviations of ideality and mixing properties as well as from the solvation and interaction between the involved ionic liquids by the developed complex hydrogen bonding networks. Likewise, liquid [EMIM][BF4] + [EMIM][TFSI] interfaces (x[EMIM][BF4] = x[EMIM][TFSI] = 0.5) were also studied using molecular dynamics methods to examine the diffusion of [BF4]- and [TFSI]- anions in the [EMIM][BF4] + [EMIM][TFSI] liquid interface, and the mechanism of interface crossing. The results allow a multiscale characterization of the considered ionic liquid mixtures thus providing another way of designing IL-type solvents for specific applications, by choosing not only the ion identity but also the ion ratio. Ministerio de Ciencia, Innovación y Universidades (Spain, project RTI2018-101987-B-I00) and by Junta de Castilla y León (Spain, project BU094G18). We acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities. 2021-11-18T13:26:44Z 2021-11-18T13:26:44Z 2021-07 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion 0167-7322 http://hdl.handle.net/10259/6178 10.1016/j.molliq.2021.116049 eng Journal of Molecular Liquids. 2021, V. 334, 116049 https://doi.org/10.1016/j.molliq.2021.116049 info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-101987-B-I00/ES/NANOCOMPOSITES POROSOS DE LIQUIDOS IONICOS PARA EL ALMACENAMIENTO DE METANO info:eu-repo/grantAgreement/Junta de Castilla y León//BU094G18//MODELIZACIÓN TEÓRICA DE DISOLVENTES EUTÉCTIVOS PARA EL DISEÑO DE PROCESOS DE SEPARACIÓN SOSTENIBLES Attribution-NonCommercial-NoDerivatives 4.0 Internacional http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess application/pdf Elsevier