TY - JOUR
T1 - Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline
AU - Zhang, Yong
AU - Poe, Derrick
AU - Heroux, Luke
AU - Squire, Henry
AU - Doherty, Brian W.
AU - Long, Zhuoran
AU - Dadmun, Mark
AU - Gurkan, Burcu
AU - Tuckerman, Mark E.
AU - Maginn, Edward J.
N1 - Publisher Copyright:
Copyright © 2020 American Chemical Society.
PY - 2020/6/25
Y1 - 2020/6/25
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpcb.0c04058
DO - 10.1021/acs.jpcb.0c04058
M3 - Article
C2 - 32464060
AN - SCOPUS:85087110679
SN - 1520-6106
VL - 124
SP - 5251
EP - 5264
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 25
ER -