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Dynamic Heterogeneities in Liquid Mixtures Confined in Nanopores.

Ramona MhannaPierre CatrouSujeet DuttaRonan LefortIlham EssafriAziz GhoufiMatthias MuthmannMichaela ZamponiBernhard FrickDenis Morineau
Published in: The journal of physical chemistry. B (2020)
Binary liquid mixtures can exhibit nanosegregation, albeit being fully miscible and homogeneous at the macroscopic scale. This tendency can be amplified by geometrical nanoconfinement, leading to remarkable properties. This work investigates the molecular dynamics of tert-butanol (TBA)-toluene (TOL) mixtures confined in silica nanochannels by quasielastic neutron scattering and molecular dynamics simulation. It reveals a decoupling of the molecular motion of each constituent of the binary liquid, which can be followed independently by selective isotopic H/D labeling. We argue that this behavior is the signature of spatially segregated dynamic heterogeneities, which are due to the recently established core-shell nanophase separation induced by mesoporous confinement.
Keyphrases
  • ionic liquid
  • molecular dynamics
  • molecular dynamics simulations
  • density functional theory
  • molecular docking
  • single molecule
  • liquid chromatography
  • mass spectrometry