Abstract
A range of techniques including physical property measurements, neutron scattering experiments, ab initio molecular dynamics, and classical molecular dynamics simulations are used to probe the structural, thermodynamic, and transport properties of a deep eutectic solvent comprised of a 1:2 molar ratio of choline chloride and ethylene glycol. This mixture, known as Ethaline, has many desirable properties for use in a range of applications, and therefore, understanding its liquid structure and transport properties is of interest. Simulation results are able to capture experimental densities, diffusivities, viscosities, and structure factors extremely well. The solvation environment is dynamic and dominated by different hydrogen bonding interactions. Dynamic heterogeneities resulting from hydrogen bonding interactions are quantified. Rotational dynamics of molecular dipole moments of choline and ethylene glycol are computed and found to exhibit a fast and slow mode.
| Original language | English |
|---|---|
| Pages (from-to) | 5251-5264 |
| Number of pages | 14 |
| Journal | Journal of Physical Chemistry B |
| Volume | 124 |
| Issue number | 25 |
| DOIs | |
| State | Published - Jun 25 2020 |
Funding
This work was funded by Breakthrough Electrolytes for Energy Storage (BEES)—an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Science under award number DE-SC0019409. A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. Y.Z., D.P., and E.J.M. thank the Center for Research Computing (CRC) at the University of Notre Dame for providing computational resources. B.W.D. and M.E.T. thank the HPC center at New York University for providing computing resources.
| Funders | Funder number |
|---|---|
| Energy Frontier Research Center | |
| U.S. Department of Energy | |
| Office of Science | |
| Basic Energy Sciences | DE-SC0019409 |