Data supporting: Resilience of Malic Acid Natural Deep Eutectic Solvent Nanostructure to Solidification and Hydration
Processed neutron diffraction and quasi-elastic neutron scattering data for deep eutectic solvents (DES), collected at ISIS Neutron & Muon Source. The DES are measured above and below their melting point to determine what is occurring on the atomic length scale when the solvent melts. The data can be used by researchers to build models of the systems using computational modelling.
This dataset contains processed neutron diffraction used for EPSR modelling, and quasi-elastic neutron scattering data in support of the named article.
Cite this dataset as:
Hammond, O.,
Edler, K.,
Sanchez Fernandez, A.,
2017.
Data supporting: Resilience of Malic Acid Natural Deep Eutectic Solvent Nanostructure to Solidification and Hydration.
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-00401.
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Creators
Oliver Hammond
University of Bath
Karen Edler
University of Bath
Adrian Sanchez Fernandez
University of Bath
Contributors
University of Bath
Rights Holder
Documentation
Data collection method:
Neutron diffraction measurements were made using the SANDALS instrument at the STFC ISIS Pulsed Neutron and Muon Source, UK. Samples of the Deep Eutectic Solvent malicine (1 choline chloride:1 malic acid) and aqueous mixtures thereof were measured in different isotopic substitutions at either room or cryogenic temperature, and in pure and hydrated states. QENS data for analogous hydrogenated samples were collected between 7 - 301 K using the IRIS instrument, also at STFC ISIS Pulsed Neutron and Muon Source, UK.
Data processing and preparation activities:
Neutron scattering data were reduced 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. QENS data have been processed using the standard procedures of MantidPlot (open source). Raw data were reduced accounting for detector efficiency (using the scattering from a vanadium can), scattering from the can and sample absorption. The elastic window scans were performed in MantidPlot normalising the elastic intensity to the lowest temperature (7 K). [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:
Neutron diffraction 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. Similarly, the QENS datasets are provided as simple text files. [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.
Funders
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
EPSRC Centre for Doctoral Training in Sustainable Chemical Technologies
EP/L016354/1
Science and Technology Facilities Council
https://doi.org/10.13039/501100000271
ISIS Studentship Agreement
3578
Publication details
Publication date: 2017
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-00401
URL for this record: https://researchdata.bath.ac.uk/id/eprint/401
Related papers and books
Hammond, O. S., Bowron, D. T., Jackson, A. J., Arnold, T., Sanchez-Fernandez, A., Tsapatsaris, N., Garcia Sakai, V., and Edler, K. J., 2017. Resilience of Malic Acid Natural Deep Eutectic Solvent Nanostructure to Solidification and Hydration. The Journal of Physical Chemistry B, 121(31), 7473-7483. Available from: https://doi.org/10.1021/acs.jpcb.7b05454.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Oliver Hammond
Faculty of Science
Chemistry
