cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1900049
title: Muon Study of Ion-diffusion in a Novel Sodium Battery Material

description: Lithium (Li) ion batteries is the most common battery technology but lately also sodium (Na) batteries are being considered. One reason is that the Li-reserves are limited and if with increasing use of electric vehicles, we might have to reconsider the Li-ion technology. From a material point of view, Na is heavier than Li, hence, Na-ion batteries are assumed to be bulkier and more suitable for stationary applications e.g. energy storage from solar panels and wind turbines. However, Na has also many advantages over Li. Na is e.g. one of the most abundant elements in nature (earths crust + the oceans), which makes them ~10 times cheaper than Li. Further, Na-batteries are also though to be better from a safety and environment/health point of view. In this research project we will study a series of new Na-ion battery materials that initially have shown very promising performance.
DOI: 10.5517/ccdc.csd.cc1n0v8s
title: CCDC 1520155: Experimental Crystal Structure Determination

description: Related Article: Xiaoxin Xie, Zhehua Zhang, Jian Zhang, Lifen Hou, Zifeng Li, Gang Li|2019|Inorg.Chem.|58|5173|doi:10.1021/acs.inorgchem.9b00274
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc218zs3
title: CCDC 1885475: Experimental Crystal Structure Determination

description: Related Article: Morten K. Peters, Sebastian Hamer, Torben Jäkel, Fynn Röhricht, Frank D. Sönnichsen, Carolina von Essen, Manu Lahtinen, Christian Naether, Kari Rissanen, Rainer Herges|2019|Inorg.Chem.|58|5265|doi:10.1021/acs.inorgchem.9b00349
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc219m44
title: CCDC 1886075: Experimental Crystal Structure Determination

description: Related Article: Igor E. Mikhailov, Galina A. Dushenko, Mikhail E. Gurskii, Natalia I. Vikrischuk, Leonid D. Popov, Yurii V. Revinskii, Konstantin A. Lyssenko, Vladimir I. Minkin|2019|Polyhedron|166|73|doi:10.1016/j.poly.2019.03.044
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc219m55
title: CCDC 1886076: Experimental Crystal Structure Determination

description: Related Article: Igor E. Mikhailov, Galina A. Dushenko, Mikhail E. Gurskii, Natalia I. Vikrischuk, Leonid D. Popov, Yurii V. Revinskii, Konstantin A. Lyssenko, Vladimir I. Minkin|2019|Polyhedron|166|73|doi:10.1016/j.poly.2019.03.044
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.14272/pynscbtworiupc-ocozrvbesa-n.1
title: C23H20N2O5
title: InChI=1S/C23H20N2O5/c1-28-19-11-9-18(10-12-19)24-25-21-14-17(23(27)30-3)8-13-20(21)15-4-6-16(7-5-15)22(26)29-2/h4-14H,1-3H3/b25-24+

description: This dataset contains experimental data from a sample (InChI=1S/C23H20N2O5/c1-28-19-11-9-18(10-12-19)24-25-21-14-17(23(27)30-3)8-13-20(21)15-4-6-16(7-5-15)22(26)29-2/h4-14H,1-3H3/b25-24+).
      The datasets from the following experiments are available:
      
      1H NMR
      
      13C NMR
      
      Mass
      
      Mass
      
      IR
DOI: 10.17632/22pv7d64kg.1
title: Simulations for lower bound of process capability index

description: Computer simulation using Excel to compare several methods for the estimation of the lower bound of process capability index. (Notice that it can take between 10 and 15 min. to open up the file).
DOI: 10.17632/2gzksck7js.1
title: Government Revenue and the right to health and life; a panel data analysis.
DOI: 10.5286/isis.e.rb1710497
title: Comparison of Adsorbed Surfactant Behaviour under Poiseuille Flow to Cone-Plate Shear

description: As our understanding of surfactant interfacial behaviour grows it is important to assess the applicability of the results to industrial applications. In these cases there are often more complex external forces acting on the system. One such case is in the application of shear fields to the sample; any processes which involves mixing or flowing applies a shear field. In this work the behaviour of a model surfactant under Poiseuille shear is compared to previous results from a cone-plate rheometer.
DOI: 10.5286/isis.e.rb1720415
title: Controlling the morphology of fullerene-free polymer solar cells using additives: a neutron reflectivity study

description: We have recently demonstrated, using neutron reflectivity in combination with other techniques, that in organic photovoltaic devices (OPVs) the additive 1,8-diiodooctane (DIO) largely remains in the film after spin-coating acting as a plasticizer to increase molecular mobility and allowing morphological improvement of the film with a consequent increase in power conversion efficiency (PCE) of the OPV device. This new finding opens new perspectives into the morphology control of OPVs, namely through the use of additives and mixtures of additives possessing different affinities towards the polymer and the acceptor which will allow us to optimize the corresponding morphology and PCE. In this proposal we plan to use this strategy to improve the morphology and PCE of fullerene-free solar cells based on the high efficient system PBDB-T:ITIC which has a reported PCE &gt; 12%.
DOI: 10.5286/isis.e.rb1810123
title: Studies of the effect of steaming on catalyst-substrate interactions in ZSM-5 cracking catalysts

description: ZSM-5 zeolites are used as additives in commercial Fluidised Catalytic Cracking (FCC) units to promote the conversion of olefinic gasoline fractions to LPG olefins. In this role they form a key link in the supply chain of these important feedstocks and improving their yield is a favoured route for meeting the current shortage of propene in the global petrochemicals market. The structure and acidity of the ZSM-5 are known to change over its catalytic lifetime due to steam dealumination of the framework. These changes are known to result in significant changes to the catalysts activity and selectivity and to ultimately play a role in initiating catalyst deactivation. This proposal and a parallel proposal on MAPS aims to understand how the interactions of steamed ZSM-5 with propene and a model gasoline-range olefin (1-octene) differ from those previously observed for the fresh zeolite.
DOI: 10.5286/isis.e.rb1810441
title: Magnetic ground states of URu2(Si,P)2

description: In URu2Si2, heavy fermion superconductivity emerges out of an unusual "hidden order" (HO) phase. This contradicts the paradigm that unconventional superconductivity occurs in "domes" around quantum critical points (rather than within another ordered state). In spite of decades of intense research, the character of the HO state remains controversial. We have synthesized a new series URu2(Si,P)2 in which we electron-dope the ligand sites. In contrast to other "tuning studies", this path yields very high quality single crystals and does not require a pressure cell. We find a complex phase diagram, including the consecutive suppression of superconductivity and hidden order, followed by the evolution of a new antiferromagnetic phase. We propose to use single crystal magnetic neutron diffraction to shed light on the magnetic ground states of two key specimen in this doping series.
DOI: 10.5286/isis.e.rb1810821
title: Applying neutron tomography to exceptionally preserved fossils with poor X-ray contrast

description: Over the last three decades, methods for visualizing fossils digitally and in 3D have revolutionized the study of past life. X-ray CT scanning, in particular, is widely used, revealing previously unimagined levels of detail in fossils. However, fossil specimens with a similar chemical composition to the surrounding rock have not benefitted from this step-change, and important aspects of their internal anatomy remain poorly known. This project will use neutron tomography (NT) to image unique, exceptionally preserved animal fossils that have proven unsuitable for study with CT scanning. The primary aim is to characterize the internal anatomy of these important specimens, shedding light on their biology and evolution. The results will also allow us to compare NT and CT scanning for the same specimens, establishing the utility of neutron tomography for imaging exceptional fossil material.
DOI: 10.5286/isis.e.rb1820188
title: Operando neutron reflectometry of lithiated silicon protected by an artificial SEi

description: Besides green energy harvest the storage of energy is one major problem in modern world. The state-of-the-art battery systems nearly reached their theoretical limit. Therefore new approaches are  neccessary. Silicon electrodes for Li-batteries have a ten times higher gravimetric energy density than current graphite electrodes. Silicon is easily available and non-hazardous. Silicon electrodes can be used also in future battery systems such as lithium sulfur-cells. Their major drawback is the strong capacity fading. One reason is the massive volume expansion and the associated rupture of the solid electrolyte interface layer during lithiation. Therefore an artificial SEI-layer and the related aging shall be investigated using operando neutron reflectometry and electrochemical characterization. To gain insights in aging effects we want to investigate 10 cycles.
DOI: 10.5286/isis.e.rb1820432
title: Structure of amorphous Porous Aromatic Framework 1

description: Materials that are porous at the atomic scale have proven to be important for many applications, including gas capture and catalysis. Recently it has become possible to make polymer-based porous materials, known as porous aromatic frameworks (PAFs). These appear to be amorphous, and so far there are no experimental reports concerning the atomic structure. We are proposing to perform a total scattering experiment from which we can extract the pair distribution function, the quantity that contains information about the atomic structure. Models have been proposed based on the topology of amorphous silica, and we are planning to generate models and refine them against the experimental data from this study using the Reverse Monte Carlo method. The ensuring advance in understanding the atomic structure of these materials will greatly aid development of new types of PAF.
DOI: 10.5286/isis.e.rb1820495
title: In-situ study of nanoscale omega phase kinetics in beta Ti alloys as a function of quenching rate

description: This work aims to understand the precipitation behaviour of nanoscale omega phase in beta phase matrix of Ti alloys as a function of quenching rate. The omega phase is regarded as the potent nucleant site for alpha phase precipitate, which is considered to strengthen Ti alloys. This study will help us optimising omega phase precipitates, which in turn will help in controlling alpha phase precipitation to achieve higher strength. This study will also enable us to quantify microstructure by deconvoluting size, volume fraction and elemental partitioning of omega phase. Additionally, outputs of this study can be used to optimise the quenching rate for obtaining next-generation high strength beta Ti alloy. Optimising quenching rate will create an impact on aerospace industry for structural applications as thickness of material is compromised with quenching rate for achieving higher strength
DOI: 10.5286/isis.e.rb1820563
title: In situ neutron powder diffraction study of carbon dioxide adsorption on an adaptable zeolite

description: The selective adsorption of gases is essential to many technologies in the industrial, energy, semiconductor, food and medical sectors. The total adsorbent market is worth about $2.4 billion, and the zeolite share of this is around one third. Most zeolite sorbents belong to the well known zeolite A and X structure types. Here we aim to study a zeolite, which, unlike those other materials, has an adaptable structure the pore size of which can be tuned by cation exchange. Here we aim to investigate different compositions of the promising zeolite during adsorption of the greenhouse gas CO2, for which it is known to be a selective adsorbent. Neutrons will enable us to locate light atoms in the zeolite and in the CO2 and help understand its behaviour. This forms part of a broader multi-university project looking into such adaptable zeolites.
DOI: 10.14272/ddvajmrevmajpa-ocozrvbesa-n.1
title: C22H17IN2O4
title: InChI=1S/C22H17IN2O4/c1-28-21(26)15-9-7-14(8-10-15)17-12-11-16(22(27)29-2)13-20(17)25-24-19-6-4-3-5-18(19)23/h3-13H,1-2H3/b25-24+

description: This dataset contains experimental data from a sample (InChI=1S/C22H17IN2O4/c1-28-21(26)15-9-7-14(8-10-15)17-12-11-16(22(27)29-2)13-20(17)25-24-19-6-4-3-5-18(19)23/h3-13H,1-2H3/b25-24+).
      The datasets from the following experiments are available:
      
      1H NMR
      
      13C NMR
      
      Mass
      
      Mass
      
      IR
DOI: 10.14272/pynscbtworiupc-ocozrvbesa-n/13cnmr
title: 13C NMR (, InChI=1S/C23H20N2O5/c1-28-19-11-9-18(10-12-19)24-25-21-14-17(23(27)30-3)8-13-20(21)15-4-6-16(7-5-15)22(26)29-2/h4-14H,1-3H3/b25-24+)

description: dataset for 13C NMR
      
      13C NMR (101 MHz, CDCl3, ppm) δ = 52.4 (CH3), 52.5 (CH3), 55.8 (OCH3), 114.5 (2C, CHAr), 117.7 (CHAr), 125.5 (2C, CHAr), 129.1 (2C, CHAr), 129.5 (Cquart.), 130.7 (CHAr), 130.8 (Cquart.), 130.9 (3C, CHAr), 143.0 (Cquart.), 143.6 (Cquart.), 147.3 (Cquart.), 149.8 (Cquart.), 162.6 (Cquart.), 166.7 (Cquart., COOCH3), 167.2 (Cquart., COOCH3).
DOI: 10.14272/pynscbtworiupc-ocozrvbesa-n/1hnmr
title: 1H NMR (, InChI=1S/C23H20N2O5/c1-28-19-11-9-18(10-12-19)24-25-21-14-17(23(27)30-3)8-13-20(21)15-4-6-16(7-5-15)22(26)29-2/h4-14H,1-3H3/b25-24+)

description: dataset for 1H NMR
      
      1H NMR (400 MHz, CDCl3, ppm) δ = 3.88 (s, 3H, CH3), 3.96 (s, 3H, CH3), 3.98 (s, 3H, OCH3), 6.88–7.00 (m, 2H, CHAr), 7.57–7.59 (m, 2H, CHAr), 7.65 (d, J = 8.1, 1H, CHAr), 7.78–7.81 (m, 2H, CHAr), 8.11–8.13 (m, 2H, CHAr), 8.19 (d, J = 8.0 Hz, 1H, CHAr), 8.41 (s, 1H, CHAr).
DOI: 10.14272/pynscbtworiupc-ocozrvbesa-n/ir
title: IR (, InChI=1S/C23H20N2O5/c1-28-19-11-9-18(10-12-19)24-25-21-14-17(23(27)30-3)8-13-20(21)15-4-6-16(7-5-15)22(26)29-2/h4-14H,1-3H3/b25-24+)

description: dataset for IR
      
      IR (ATR, ṽ) = 2943, 1717, 1600, 1579, 1498, 1457, 1435, 1383, 1281, 1247, 1212, 1181, 1144, 1112, 1029, 1001, 924, 861, 840, 779, 755, 702, 636, 592, 540, 519, 472, 428 cm–1.
DOI: 10.14272/pynscbtworiupc-ocozrvbesa-n/mass
title: Mass (, InChI=1S/C23H20N2O5/c1-28-19-11-9-18(10-12-19)24-25-21-14-17(23(27)30-3)8-13-20(21)15-4-6-16(7-5-15)22(26)29-2/h4-14H,1-3H3/b25-24+)

description: dataset for Mass
      
      MS (FAB, Matrix: 3-NBA), m/z (%): 405 (100) [M+H]+.
DOI: 10.14272/pynscbtworiupc-ocozrvbesa-n/mass.1
title: Mass (, InChI=1S/C23H20N2O5/c1-28-19-11-9-18(10-12-19)24-25-21-14-17(23(27)30-3)8-13-20(21)15-4-6-16(7-5-15)22(26)29-2/h4-14H,1-3H3/b25-24+)

description: dataset for Mass
      
      HRMS (C23H21N2O5): Calc.: 405.1445; Found: 405.1447.
DOI: 10.17632/cp3j37kxpt.1
title: Chi-Square simulations in Minitab

description: Chi-Square simulations in Minitab
DOI: 10.5286/isis.e.rb1800105
title: Commissioning: 3D Neutron Diffraction Imaging (3DND) on IMAT

description: We wish to perform a commissioning experiment on IMAT to show the capability of the instrument for diffraction imaging. For the IMAT experiment, the selected iron sample has a cylindrical shape with diameter and height of 5 mm. This sample has already been measured at RADEN at J-PARC, and the ESS test beamline at HZB. Consequently, theres an opportunity to conduct a round-robin study for comparison of the different sources and instruments.
DOI: 10.5286/isis.e.rb1810150
title: Ordering in the La/W substituted bismuth oxide fluorite, Bi7W0.25La0.75O12.375

description: Materials that show fast oxide ion conduction have potential applications as electrolytes in devices such as solid oxide fuel cells (SOFCs), gas sensors and gas separation membranes. While bismuth oxide shows the highest oxide ion conductivity of any material, it can only be stabilised at lower temperatures through partial substitution of bismuth by other cations.  A total scattering study of the W and La substituted bismuth oxide Bi7W0.25La0.75O12.375 is proposed, with a view to examining details of local coordination and vacancy ordering and their variation as a function of temperature. This compound shows exceptionally high oxide ion conductivity, close to that of pure delta-Bi2O3.The results from the proposed study will be used to shed light on the conduction mechanism in this system.
DOI: 10.5286/isis.e.rb1820063
title: Probing Magnetic Order in 1D Holmium Magnetocaloric Frameworks

description: Lanthanide coordination frameworks containing polyatomic anions are attracting increasing attention for low dimensional magnetism, which appears to be linked to improved magnetic cooling properties at liquid He temperatures. Our previous studies of Ho(HCO2)3 and HoOHCO3 show they have ferromagnetic Ising-like chains, which are packed on a triangular lattice with frustrated antiferromagnetic interactions between them. These magnetic configurations are similar to Tb(HCO2)3, which adopts a 1D long-range ordered state at low temperatures but have subtle differences in the relative strengths of their ferromagnetic and antiferromagnetic interactions. Physical property measurements suggest Ho(HCO2)3 and HoOHCO3 magnetically order at 1.2 K and 0.8 K respectively and this experiment will probe the nature of these magnetic states to observe how they compare to the unique order found in Tb(HCO2)3.
DOI: 10.5286/isis.e.rb1820110
title: Contrast Variation Experiments for Probing the Structure of Pickering Nanoemulsion Oil Droplets Stabilized by Block Copolymer Nanoparticles

description: Polymerisation-induced self-assembly is an efficient and versatile method of producing functional block copolymer spheres, worms and vesicles in a range of media (e.g. water, polar solvents or non-polar solvents). Recently, we have shown that these block copolymer nanoparticles can behave as model Pickering emulsifiers for both macro- and nanoemulsions. We wish to conduct contrast variation experiments in order to probe the structure of the adsorbed nanoparticles layer. In these experiments, the scattering length density of the oil phase will be contrast-matched to that of the aqueous phase. More specifically, these experiments will allow us to validate contradicting to each other electron microscopy and X-ray scattering results and determine insitu the structure of stabilizing layer adsorbed to the oil droplets which provide fundamental insights into mechanism of the emulsion formation.
DOI: 10.5286/isis.e.rb1820199
title: In-Situ Measurement of the Evolution of Residual Stress During the Post-Weld Heat Treatment of SA508 Reduced-Pressure Electron Beam Welds

description: Reduced-pressure electron beam (RPEB) welding is an advanced welding technique being considered for Gen III and Gen IV nuclear piping and pressure vessel applications. RPEB welding allows for high welding throughput, with weldments further benefiting from minimal distortion, both of which are key considerations for future reactors. While residual stress measurements have been made on RPEB welded SA508 steel during the NNUMAN programme, it is important that we characterise the evolution of these stresses, in-situ, during the post weld heat treatment (PWHT). These measurements will inform our time-dependent heat treatment model and, crucially, allow us to optimise the PWHT, which does not fully relieve weld residual stresses. This is a particular concern in safety-critical nuclear components, which experience a shift in ductile-to-brittle transition temperature during long term operation.
DOI: 10.5286/isis.e.rb1820287
title: Interaction of human dihydroorotate dehydrogenase with ubiquinone in model lipid bilayers

description: Human dihydroorotate dehydrogenase (DHODH) is a membrane-bound enzyme of clinical interest and a well-validated drug target for e.g. rheumatoid arthritis and multiple sclerosis. The exact way in which DHODH interacts with membrane-bound ubiquinone (coenzyme Q10) and with inhibitors is not known. Our goal is to use investigate the mechanisms by which DHODH interacts with ubiquinone, with lipids and with inhibitors in planar lipid bilayers mimicking the composition of the inner mitochondrial membrane. We have carried out preliminary neutron reflectivity experiments at the ILL to investigate the structure of supported lipid bilayers made from synthetic lipids and yeast membranes containing ubiquinones Q2 and Q10. The aim of this experiment is to study the interaction of the catalytic domain of DHODH with ubiquinones Q2 and Q10 in model lipid bilayers.
DOI: 10.5286/isis.e.rb1820384
title: Cooperative Catalysis of Olefin Metathesis over Single Metal Site and Bronsted Acid Site in Zeolite

description: Neutron powder diffraction of W/Re/Mo-doped USY zeolites will enable us to rationalize their exceptionally high catalytic activities towards the cross-metathesis reaction between ethene and trans-2-butene. This can be achieved by studying H+ (D+) locations, the adsorption geometry of trans-2-butene, and M=CH-CH3 (M: W/Re/Mo) intermediate locations in W-USY, Re-USY and Mo-USY samples.
DOI: 10.5286/isis.e.rb1820470
title: Size-dependent magnetic structure of nanomaterials of skyrmionic insulator Cu2OSeO3

description: Chiral magnets with topologically protected states, such as magnetic Skyrmions in Cu2OSeO3, have been the center of attention of the scientific community in recent times due to their promising technological applications. By changing the crystal size in the range of Skyrmion size, it could be interesting to see if we can manipulate the size of the later which will open up new fundamental questions and new applications. Though both bulk and nano materials of Cu2OSeO3 are isostructural from the x-ray analysis, our preliminary studies show that the magnetic properties are not the same, mainly the saturation magnetization is roughly 50% higher than that of the bulk sample. Therefore, we propose a comparative study of the magnetic order in nanomaterials and bulk sample by neutron diffraction to have a better understanding of the change to the magnetic structure between bulk and nanomaterial.