RT info:eu-repo/semantics/article
T1 Experimental and molecular modeling study on the binary mixtures of [EMIM][BF4] and [EMIM][TFSI] ionic liquids
A1 Trenzado, José Luis
A1 Rodríguez, Ylenia
A1 Gutiérrez Vega, Alberto
A1 Cincotti, Alberto
A1 Aparicio Martínez, Santiago
K1 Ionic liquids
K1 Mixtures
K1 Intermolecular forces
K1 Thermodynamics
K1 Molecular simulation
K1 Química física
K1 Chemistry, Physical and theoretical
AB The properties of [EMIM][BF4] + [EMIM][TFSI] double salt ionic liquid (DSIL) were studied as a function ofmixtures composition and temperature. Experimental physicochemical properties combined with molecularsimulation (quantum chemistry and classical molecular dynamics) were considered, thus providing amicro and macroscopic characterization of fluids’ structuring, intermolecular forces and molecular aggregation.The results were analysed in thermodynamics terms considering deviations of ideality and mixingproperties as well as from the solvation and interaction between the involved ionic liquids by the developedcomplex 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 diffusionof [BF4]- and [TFSI]- anions in the [EMIM][BF4] + [EMIM][TFSI] liquid interface, and the mechanismof interface crossing. The results allow a multiscale characterization of the considered ionic liquid mixturesthus providing another way of designing IL-type solvents for specific applications, by choosingnot only the ion identity but also the ion ratio.
PB Elsevier
SN 0167-7322
YR 2021
FD 2021-07
LK http://hdl.handle.net/10259/6178
UL http://hdl.handle.net/10259/6178
LA eng
NO 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.
DS Repositorio Institucional de la Universidad de Burgos
RD 23-nov-2024