ISIS Neutron and Muon Source Data Journal

Mixtures of 124-Triazole and TBA Bromide with H2O as examples of ternary deep eutectic solvents. Their structure by theoretical and experimental investigation.

Abstract: The effect of water on the nanostructure of deep eutectic solvents (DES) is an evidence that emerges from a large number of experimental reports: several groups have studied the nanostructure of DES/water mixtures to develop our understanding of how water interacts with the hydrogen bond networks within DESs. In this work we propose to measure in NIMROD instrument the solvation structure and the nature of the intermolecular interactions of 124Triazole-TBABr/water in amount (0.33 TBA-Br: 0.67 Triazole) /1H2O). The joint use of Neutron scattering experiments and DFT/Molecular Dynamics (MD) simulations represents a key opportunity to access spatial correlations in aqueous solutions at atomistic resolutions, thus enabling a profound understanding of the connection between the chemical properties, the resulting structural features and the bulk behavior.

Principal Investigator: Professor Fabio Ramondo
Experimenter: Dr Viviana Cristiglio
Experimenter: Mr Davide Coco
Local Contact: Dr Tristan Youngs
Experimenter: Dr Francesco Grazzi
Experimenter: Dr Louis Hennet
Experimenter: Dr Oliver Alderman
Experimenter: Dr Gianluca Aroldi

DOI: 10.5286/ISIS.E.RB2320286

ISIS Experiment Number: RB2320286

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Professor Fabio Ramondo et al; (2024): Mixtures of 124-Triazole and TBA Bromide with H2O as examples of ternary deep eutectic solvents. Their structure by theoretical and experimental investigation., STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2320286

Data is released under the CC-BY-4.0 license.