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Interactions between room-temperature ionic liquids (RTILs) and dimethyl sulfoxide (DMSO) were simulated. DMSO addition alters RTIL structure and hydrogen bonding, impacting their use in lubricants and electrolytes.

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Understanding interactions in binary solvent systems is crucial for applications like electrolytes and lubricants.
  • Room-temperature ionic liquids (RTILs) offer tunable properties but their behavior in mixtures requires detailed study.

Purpose of the Study:

  • To elucidate the innate interactions between 1-ethyl-3-methylimidazolium bis(trifluoromethyl sulfonyl)-imide ([C2mim]-[NTf2]) and dimethyl sulfoxide (DMSO).
  • To investigate the effect of DMSO concentration on the local structure and dynamics of the RTIL.

Main Methods:

  • Molecular dynamics simulations were performed using both polarizable and non-polarizable force fields.
  • The study examined trends in structure and dynamics across a range of DMSO mole fractions (xDMSO).

Main Results:

  • A scattered orientation of RTIL cis-trans conformations was observed at high DMSO concentrations (xDMSO = 0.70-0.95).
  • The [NTf2]- anion and DMSO compete for the same interaction site on the [C2mim]+ cation.
  • Hydrogen bonding predominantly shifts from [C2mim]+···[NTf2]- to [C2mim]+···DMSO around xDMSO = 0.80.

Conclusions:

  • DMSO significantly influences the structural and dynamic properties of [C2mim]-[NTf2].
  • The findings provide insights into designing binary solvent systems for energy storage and catalysis.