2024-03-28T21:24:28Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/61782022-11-24T11:47:45Zcom_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, J.L. .
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
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Hispana
TEXT
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RIUBU. Repositorio Institucional de la Universidad de Burgos
http://hdl.handle.net/10259/6178