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Molecular-level behavior of imidazolium-based ionic liquid mixtures
, J.E. Bara, C.H. Turner
Published in Elsevier Ltd
2021
Volume: 229
   
Abstract
Understanding the molecular-level organization of anions and cations in a mixture of different ionic liquids (ILs) is challenging, but it can be very important for designing solvents and IL-based membrane materials. Here, we perform all-atom molecular dynamics (MD) simulations to understand the intermolecular interactions and structuring of both neat and mixed IL compositions containing 1-benzyl-3-methylimidazolium [ZMIM+], 1-butyl-3-methylimidazolium [BMIM+], bistriflimide [Tf2N−], and tetrafluoroborate [BF4−]. We observe very strong underlying molecular-level migrations in these mixtures, and this tends to mainly involve the anion species. As compared to the systems with a single anion, the mixed anions lead to large increases/decreases in the radial distribution function peak heights, whereas the cation mixing is relatively benign. The [BF4−] anions have a strong tendency to displace the [Tf2N−] anions in the mixtures, and this is seen with respect to both [BMIM+] and [ZMIM+]. © 2020 Elsevier Ltd
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Figures & Tables (7)
  • Figure-0
    Table 1 Summary of the system compositions and the equilibrium ... Expand
  • Figure-1
    Fig. 2. Atom number density maps of different anion and cation ... Expand
  • Figure-2
    Fig. 4. RDF plots corresponding to the center of mass ... Expand
  • Figure-3
    Fig. 3. Probability distribution of the local densities ... Expand
  • Figure-4
    Fig. 5. Total coordination numbers (first solvation shell) ... Expand
  • Figure-5
    Fig. 8. RDF plot of aliphatic carbons (CAL) with BBF4 and FBF4 ... Expand
  • Figure-6
    Fig. 7. RDF plots of the imidazolium-ring carbons (CIM) with ... Expand
About the journal
JournalData powered by SciSpaceChemical Engineering Science
PublisherData powered by SciSpaceElsevier Ltd
ISSN00092509