Experimental and molecular modeling study on the binary mixtures of [EMIM][BF4] and [EMIM][TFSI] ionic liquids
作者： José L. Trenzado , Santiago Aparicio , Alberto Cincotti , Alberto Gutiérrez , Ylenia Rodríguez
DOI: 10.1016/J.MOLLIQ.2021.116049
关键词:
摘要: Abstract The properties of [EMIM][BF4] + [EMIM][TFSI] double salt ionic liquid (DSIL) were studied as a function mixtures composition and temperature. Experimental physicochemical combined with molecular simulation (quantum chemistry classical dynamics) considered, thus providing micro macroscopic characterization fluids’ structuring, intermolecular forces aggregation. results analysed in thermodynamics terms considering deviations ideality mixing well from the solvation interaction between involved liquids by developed complex hydrogen bonding networks. Likewise, interfaces (x[EMIM][BF4] = x[EMIM][TFSI] = 0.5) also using dynamics methods to examine diffusion [BF4]- [TFSI]- anions interface, mechanism interface crossing. allow multiscale considered another way designing IL-type solvents for specific applications, choosing not only ion identity but ratio.
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