359 42 6252 2 15803 document 6252 Data.zip application/zip e61c8ccdb12578de8d42e36cc39ea918 MD5 654608 2017-05-04 15:12:42 https://researchdata.bath.ac.uk/359/1/Data.zip 359 1 1 application/zip other en public cc_by

Data.zip

data archive 5553 disk0/00/00/03/59 2017-05-10 09:50:23 2024-07-22 08:58:37 2017-05-10 09:50:23 data_collection show Hammond Oliver o.s.hammond@bath.ac.uk 0000-0002-5612-9343 University of Bath FALSE Edler Karen k.edler@bath.ac.uk 0000-0001-5822-0127 University of Bath TRUE Researcher Bowron Daniel T daniel.bowron@stfc.ac.uk 0000-0002-4557-1929 ISIS Neutron and Muon Source dept_chem Nanostructures, Sustainable Chemistry, Neutron Diffraction, Ionic Liquids 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). 2017 University of Bath public 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. RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/L016354/1 EPSRC Centre for Doctoral Training in Sustainable Chemical Technologies Science and Technology Facilities Council https://doi.org/10.13039/501100000271 3578 ISIS Studentship Agreement 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. 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. 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. https://doi.org/10.1080/00268970110056889 https://doi.org/10.1016/0301-0104(95)00357-6 2015-03-24 2017-10-05 en 1 10.15125/BATH-00359 https://doi.org/10.1002/anie.201702486 pub https://doi.org/10.1002/ange.201702486 pub open These data are openly available for use under a CC-BY 4.0 licence.