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Probing the tricationic ionic liquid/vacuum interface: insights from molecular dynamics simulations.

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Surface properties of linear tricationic ionic liquids (LTILs) were simulated. Anion-rich surfaces and alkyl chain length-dependent structures were observed, impacting charge and surface tension.

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Ionic liquids (ILs) exhibit unique surface properties.
  • Linear tricationic ionic liquids (LTILs) are a novel class of ILs.
  • Understanding IL surface behavior is crucial for applications.

Purpose of the Study:

  • To investigate the surface properties of three symmetric LTILs with a common bis(trifluoromethylsulfonyl)imide ([NTf2]-) anion.
  • To analyze the interfacial structure, cation orientation, and charge distribution.
  • To determine the surface tension of these LTILs.

Main Methods:

  • Atomistic molecular dynamics simulations.
  • Identification of the truly interfacial molecules (ITIM) analysis.
  • Utilized a refined CL&P force field with quantum-calculated partial charges.

Main Results:

  • Simulated interface densities were slightly lower than bulk densities.
  • ITIM analysis revealed surfaces more populated by anions than cations.
  • Surface smoothness decreased with increasing alkyl chain length.
  • LTILs with shorter alkyl chains adopted inverse-arc structures, while longer chains formed sinuous structures.
  • Interfacial charge varied from negative to slightly positive based on alkyl chain length.

Conclusions:

  • Alkyl chain length significantly influences the interfacial structure and charge of LTILs.
  • Simulated surface tension values align with experimental trends.
  • These findings provide insights into the molecular-level behavior of LTILs at interfaces.