How Mixing Tetraglyme with Ionic Liquid Changes Volumetric and Transport Properties

Solvent models with opposite charges have completely different solvation structure in their mixtures with ionic liquid.

Scientific Achievement

Charge localization of the solvent molecules affects the liquid phase structure and transport properties in electrolyte solutions.

Significance and Impact

Classical molecular dynamics simulations revealed that solvent molecules with localized negative charges tend to coordinate strongly with cations in the solution and decreases their dynamics. Therefore, in order to increase cation (e.g. Li+, Mg2+) dynamics, a solvent with localized positive charges is preferred.

Research Details

  • Liquid structure and dynamic properties of electrolyte model systems were studied at different concentrations using both classical molecular dynamics simulation and experimental techniques.
  • Anion dynamics were improved as more molecular solvents were added to the solution due to strong coordination between cations and solvents

Work performed at University of Notre Dame (JCESR Partner) by A. Sharma, Y. Zhang, T. Gohndrone, S. Oh, J.F. Brennecke, M.J. McCready, and E.J. Maginn. Chem. Engineer. Sci., 2016

DOI: 10.1016/j.ces.2016.05.2006

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