Investigation of glycerol hydrogen-bonding networks in choline chloride/glycerol eutectic-forming liquids using neutron diffraction

Literature Information

Publication Date 2019-09-19
DOI 10.1039/C9CP04343H
Impact Factor 3.676
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Abstract

The structure of choline chloride/glycerol (ChCl : Gly) mixtures at two mole fractions (the eutectic χChCl = 0.33 (1 : 2), and a higher χChCl = 0.50 (1 : 1) composition) in the liquid state at 333 K and 1 atm. has been investigated using neutron diffraction coupled with hydrogen/deuterium isotopic substitution. Modelling using the empirical potential structure refinement (EPSR) technique, constrained to the experimental neutron diffraction data, produced structural models at both compositions consistent with the experimental data with an extensive, persistent homo-molecular glycerol hydrogen bonding network at χChCl = 0.33 similar to that present in pure glycerol and suggests that persistence of the latent glycerol hydrogen bonding network is key to formation of the ChCl : Gly deep eutectic solvent. In the choline chloride-rich χChCl = 0.50 composition, significant domain segregation is observed with a dramatic reduction in the extent of the homo-molecular glycerol hydrogen bond network which is replaced by a more homogeneous system-wide hydrogen bonded network incorporating glycerol, Cl−, and choline cations.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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