Research data supporting: 'Effect of Water upon Deep Eutectic Solvent Nanostructure: An Unusual Transition from Ionic Mixture to Aqueous Solution'
Processed neutron diffraction data collected from the ISIS Neutron Source. The data are for a set of hydrated, and isotope-labelled deep eutectic solvents. The data are intended to be used to build models of the systems using a type of computational modelling known as EPSR.
This dataset contains the full set of reduced, background-corrected wide Q-range neutron diffraction data (.mint01 format) that were used for EPSR modelling of the hydrated deep eutectic solvent systems in the publications: 10.1002/anie.201702486R1 (international edition) and 10.1002/ange.201702486R1 (German edition).
Cite this dataset as:
Hammond, O.,
Edler, K.,
2017.
Research data supporting: 'Effect of Water upon Deep Eutectic Solvent Nanostructure: An Unusual Transition from Ionic Mixture to Aqueous Solution'.
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-00359.
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Data
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Creative Commons: Attribution 4.0
These data are openly available for use under a CC-BY 4.0 licence.
Contributors
Daniel T Bowron
Researcher
ISIS Spallation Neutron Source
University of Bath
Rights Holder
Coverage
Collection date(s):
From 24 March 2015 to 5 October 2017
Documentation
Data collection method:
Neutron diffraction data were collected using the NIMROD and SANDALS instruments at the STFC ISIS Pulsed Neutron and Muon Source, UK. Samples of the Deep Eutectic Solvent reline (1 choline chloride:2 urea) and aqueous mixtures thereof were measured in different isotopic substitutions (choline:urea:water H/D compositions of H:H:H, H:D:D, D:H:D, D:D:H, and D:D:D) in DES:water molar ratios of 1:1, 1:2, 1:5, 1:10, 1:15, 1:20, and 1:30.
Data processing and preparation activities:
These data have been processed using the freely-available software GudrunN [1], provided by STFC ISIS Neutron and Muon Source. Corrections were made for the sample environment background, the data are normalised, and the inelastic scattering of hydrogen is subtracted. [1] Soper, A.K., 2011. GudrunN and GudrunX: Programs for correcting raw neutron and X-ray diffraction data to differential scattering cross section. Science and Technology Facilities Council.
Technical details and requirements:
Data were created using GudrunN software [1]. They are simple text files that can be plotted and read with any typical graphing software. They are designed to be used as input files for the freely-available EPSR software suite, provided by STFC ISIS Neutron and Muon Source. [1] Soper, A.K., 2011. GudrunN and GudrunX: Programs for correcting raw neutron and X-ray diffraction data to differential scattering cross section. Science and Technology Facilities Council.
Methodology link:
SOPER, A. K., 2001. Tests of the empirical potential structure refinement method and a new method of application to neutron diffraction data on water. Molecular Physics, 99(17), 1503-1516. Available from: https://doi.org/10.1080/00268970110056889.
Soper, A.K., 1996. Empirical potential Monte Carlo simulation of fluid structure. Chemical Physics, 202(2-3), 295-306. Available from: https://doi.org/10.1016/0301-0104(95)00357-6.
Funders
Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266
Centre for Doctoral Training in Sustainable Chemical Technologies
EP/L016354/1
Science and Technology Facilities Council (STFC)
https://doi.org/10.13039/501100000271
STFC Studentship Agreement
3578
Publication details
Publication date: 2017
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-00359
URL for this record: https://researchdata.bath.ac.uk/id/eprint/359
Related papers and books
Hammond, O. S., Bowron, D. T., and Edler, K. J., 2017. The Effect of Water upon Deep Eutectic Solvent Nanostructure: An Unusual Transition from Ionic Mixture to Aqueous Solution. Angewandte Chemie International Edition, 56(33), 9782-9785. Available from: https://doi.org/10.1002/anie.201702486.
Hammond, O. S., Bowron, D. T., and Edler, K. J., 2017. The Effect of Water upon Deep Eutectic Solvent Nanostructure: An Unusual Transition from Ionic Mixture to Aqueous Solution. Angewandte Chemie, 129(33), 9914-9917. Available from: https://doi.org/10.1002/ange.201702486.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Karen Edler
Faculty of Science
Chemistry
