RT info:eu-repo/semantics/article
T1 Insights on the mixtures of imidazolium based ionic liquids with molecular solvents
A1 Gutiérrez Vega, Alberto
A1 Atilhan, Mert .
A1 Alcalde García, Rafael T.
A1 Trenzado, J.L. .
A1 Aparicio Martínez, Santiago
K1 Ionic liquid mixtures
K1 Molecular solvents
K1 Water
K1 Hydrogen bonding
K1 Simulation
K1 Chemistry, Physical and theoretical
K1 Química física
AB The properties of ionic liquid (1-ethyl-3-methylimidazolium BF4 and 1-butyl-3-methylimidazolium BF4) + solvents (water, ethylene glycol or dimethylformamide) mixtures are studied in the full composition range as a function of mixture composition and temperature. These mixed fluids are characterized by selected physical properties and microscopic studies using density functional theory and molecular dynamics simulations. The reported results showed large non-ideal mixtures, which are caused by strong anion (BF4) – molecular solvent hydrogen bonding. Likewise, the interaction of ions, evolves from anion-cation pairs solvated by molecular solvents, for mixtures rich in molecular solvent, to large ionic aggregates for ionic liquid rich mixtures separated by a transitional composition regime. The large non-linearity of the evolution of microscopic properties with mixture composition is the origin of macroscopic thermodynamic deviations from ideality.
PB Elsevier
SN 0167-7322
YR 2018
FD 2018-04
LK http://hdl.handle.net/10259/4758
UL http://hdl.handle.net/10259/4758
LA eng
NO Junta de Castilla y León (Spain, project BU324U14)
DS Repositorio Institucional de la Universidad de Burgos
RD 16-abr-2024