401 26 6757 2 17256 document 6757 Data.zip application/zip ae403641ab05ca7771b2108347728382 MD5 198148 2017-07-20 15:18:16 https://researchdata.bath.ac.uk/401/1/Data.zip 401 1 1 application/zip other en public cc_by

Data.zip

data archive 5553 disk0/00/00/04/01 2017-08-04 14:19:34 2024-07-16 15:38:00 2017-08-04 14:19:34 data_collection show Hammond Oliver O.S.Hammond@bath.ac.uk 0000-0002-5612-9343 University of Bath TRUE Edler Karen K.Edler@bath.ac.uk 0000-0001-5822-0127 University of Bath FALSE Sanchez Fernandez Adrian A.Sanchez.Fernandez@bath.ac.uk 0000-0002-0241-1191 University of Bath FALSE dept_chem Nanostructures, Sustainable Chemistry, Neutron Diffraction, Ionic Liquids, Deep Eutectic Solvent, Quasi-elastic neutron scattering, Glass transition This dataset contains processed neutron diffraction used for EPSR modelling, and quasi-elastic neutron scattering data in support of the named article. 2017 University of Bath public 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. 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 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. 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. 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. https://doi.org/10.1080/00268970110056889 en 1 10.15125/BATH-00401 https://doi.org/10.1021/acs.jpcb.7b05454 pub open