cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.2624216
title: Instances and corresponding solutions for the ergonomic tow train loading problem (ETTLP)

description: The set of instances and corresponding solutions, which were used in the computational study of the paper “Loading tow trains ergonomically for just-in-time part supply”.
DOI: 10.5281/zenodo.2623630
title: Masterarbeit - Abbildung von UMLsec-Vertraulichkeitsanalysen auf Data-Centric Palladio - Evaluation

description: Modelle, Quellcode und Beschreibung, um die Evaluationsergebnisse nachzuvollziehen.
DOI: 10.5281/zenodo.2623629
title: Masterarbeit - Abbildung von UMLsec-Vertraulichkeitsanalysen auf Data-Centric Palladio - Evaluation

description: Modelle, Quellcode und Beschreibung, um die Evaluationsergebnisse nachzuvollziehen.
DOI: 10.5286/isis.e.rb1810008
title: Searching the Magneto-structural Correlations on Double Salt Magnetic Ionic Liquids: Dimim[Fe(ClxBrx-1)4] (0

description: In recent studies, we have found that imidazolium magnetic ionic liquid based on tetrahaloferrate anions display very interesting magnetic and dynamic phenomena (highlight ILL 2016). Now, we want to extent the investigation to Double Salt Magnetic Ionic Liquids (DSMILs), which is an emerging field and, thereupon, more research is needed to understand these kind of systems in a fundamental way. For this issue, we have prepared a series of DSMIL solid-solutions of formula Dimim[Fe(ClxBrx-1)4], x ranging from 0.95 to 0.05. The accurate structural determination is mandatory to understand the unexpected magnetic behaviour as function of the Br- content. With this objective we kindly apply to 3 days on GEM to carry out high resolution neutron powder diffraction as function of the temperature.
DOI: 10.5286/isis.e.rb1810023
title: Nuclear quantum dynamics across the structural phase transition in an organic antiferroelectric crystal.

description: Inspired by the calorimetric and dielectric properties studies on a novel organic anitferroelectric compound,  dtBBP - CLA , this proposal  seeks to compare and extend the methodology to further corroborate the model of hydrogen dynamics  across the hydrogen bond that seems to explain the ferroelectric phase transition at both native  and deuterated systems. Using selective deuteration of the hydrogen bond site-selectivity of NCS will be achieved in dtBBP - CLA.Deuteron momentum distribution and subsequently the shape of the Born-Oppenheimer potential  felt by deuterons in the hydrogen bond will be reconstructed to assess the degree of deuteron wave function coherence below and above the ferroelectric phase transition.
DOI: 10.5286/isis.e.rb1810555
title: PDF Studies of Li-rich Disordered Rock Salts as High Performance Cathode Materials for Li-ion Batteries

description: To develop the next generation of high performance Li-ion rechargeable batteries we need to find new positive electrode materials with a greater capacity to store charge. It is generally perceived that ordered layered structures are required for fast Li-ion diffusion and long term structural stability, however, results have shown that even in disordered materials, ionic mobility is facile and reversible and high capacities can be accessed. We have recently discovered several new materials in this space, however, despite the exciting electrochemical performance they exhibit, there is poor understanding of the phase purity and structure of these new materials which typically comprise nanoscale crystallites. We propose to use total neutron scattering to investigate the structure of these materials, which are highly disordered, to develop our understanding of their atomic-scale structure.
DOI: 10.5286/isis.e.rb1820156
title: Investigating Lead Halide Perovskite Solar cells using ALCs

description: Lead Halide perovskite solar cells is one of the most rapidly growing research areas. Since their discovery in 2009, the devices have shown great promise, with efficiencies over 20% in 2016. This efficiency is a factor four greater than organic semiconductor solar cells. Another advantage is they are cheaper compared to the traditional inorganic semiconductors such as silicon. Due to the rapid development of devices with the aim to get them to market, less work has been done on understanding the fundamental science, as there are issues with the lifetime, the reliability and reproducibility. FALI is one of the main choices, it has two stable forms at 300K, FALI-d (non-perovskite) and FALI-a (perovskite). Previous ALC work studied FALI-d through the transition to FALI-a, for comparison we would like to study the ALCs of FALI-a to understand these materials further.
DOI: 10.5286/isis.e.rb1820235
title: Ageing Effects in Polymer Surfactant Films

description: We have recently reported a remarkably rich range of surface segregation and self-organisation behaviour for surfactants and plasticisers in PVA film.  These experiments are relevant to the performance of barrier films used to encapsulate surfactants, but in order to understand the ageing effects we would need to processes that would be extremely slow at room temperature.  Very recent AFM measurements clearly show local reorganisation of surfactants on PVA film surface, but cannot identify if there is also long range diffusion that would be most relevant to ageing behaviour in these materials.  We propose to use NR to study the influence of annealing on spin-cast films to understand how the long-term ageing is governed by long-range migration in PVA films.
DOI: 10.5286/isis.e.rb1820286
title: Effect of squalene on membrane structure and Amphotericin B resistance in Candida glabrata.

description: The yeast Candida glabrata is becoming an increasing cause of infections. We have developed RNA interference tools that allow us to study the virulence and resistance mechanisms in C. glabrata by upregulating/downregulating specific genes, and we determine the corresponding changes in its cell membrane lipid and sterol composition. We recently observed an accumulation of squalene in a C. glabrata strain with resistance to the antifungal drug Amphotericin B (AmB), which acts by binding ergosterol. Our previous neutron reflectivity measurements have shown that reconstituted C. glabrata membranes have different binding affinity for AmB depending on the sterol composition. As squalene may contribute to altered susceptibility to AmB, we propose in this experiment to investigate the effect of squalene on the structure of C. glabrata and POPC lipid bilayers, and their response to AmB.
DOI: 10.5286/isis.e.rb1820394
title: Depth-dependent diffraction of sheldonian head cores

description: 13 carved busts have ringed the perimeter of the Sheldonian Theatre since 1669.  Twice the Heads have been replaced when deteriorated beyond recognition. The second generation were damaged by the polluted atmosphere of coal-fuelled Victorian Oxford and these effects were exacerbated by a choice to carve in Milton limestone. Before they were replaced, the Ministry of Public Building and Works purportedly undertook conservation trials on three Heads. Due to poor record-keeping, it is unclear which of the three Heads, held by Worcester College, Oxford, used in the strengthening trials were treated in which manners. We aim to measure the internal morphology and approximate composition of a series of samples taken from the 3 heads to quantitatively characterize and contrast the level of weathering and to determine which of the heads was treated with which conservation method.
DOI: 10.5286/isis.e.rb1900016
title: Neutron activation on ALF for a comparison with the measurements on ChipIR

description: The characterization of the neutron flux in a beamline is a crucial information for many experiments. The activation technique allows to measure the neutron flux in a broad energy range from thermal region up to about 100 MeV. This technique is suitable for measuring high instantaneous fluxes, because is based on passive detectors (activation foils). We plan to irradiate 10-20 samples to measure the activation rates of many reactions  that are induced with different probabilities by neutrons with different energies. In this way, we can finally unfold the neutron flux spectrum and determine its absolute intensity. Testing this methodology in a beamline, like ALF, where independent neutron flux measurements are available and can be used as a benchmark, is an important step to prove its accuracy and reliability.
DOI: 10.5286/isis.e.rb1900022
title: Cisco Oct 2018 Chip IR neutron test

description: Test Cisco equipment in the neutron beam.  Evaluate failure rate and failure modes.
DOI: 10.5286/isis.e.rb1810011
title: Understanding the Influence of Acidity on the Diffusion of Oxygenates in Zeolites

description: The conversion of methanol to hydrocarbons over ZSM-5 zeolite catalyst exists within the framework of obtaining gasoline fuel and high-value petrochemicals such as propylene sustainably from bio-feedstock. The initial steps of the reaction are highly debated as methanol and its derivative, dimethyl ether (DME), compete for catalytic sites onto which they could bond within the ZSM-5 zeolite. The objective of this work is to understand how the movement of methanol and DME within the pores of the zeolite affects this bonding process. We aim to quantify and compare the mobility of methanol and DME in ZSM-5 with different acidic site densities (Si/Al = 36 and 135). The experimental data obtained will further be quantitatively analysed to decouple the processes of bonding and release from the active sites. This is required to understand and predict the behaviour of ZSM-5 zeolite catalysts.
DOI: 10.5286/isis.e.rb1810083
title: Are La3Ni2NbO9 and La3Ni2TaO9 relaxor ferromagnets?

description: A relaxor ferroelectric exhibits a net polarisation only in an applied electric field due to the co-alignment of polar nanoregions. In La3Ni2SbO9 we found the magnetic equivalent to a relaxor ferroelectric in that La3Ni2SbO9 only shows long-range magnetic order when the ferrimagnetic nanoregions are co-aligned in an applied magnetic field. Now we have found two more compounds, La3Ni2NbO9 and La3Ni2TaO9, that could be relaxor ferromagnets.  Both appear to contain ferrimagnetic clusters and show no long-range magnetic order in the absence of an applied magnetic field. We propose to collect powder neutron diffraction data on both compounds on WISH in applied fields of 0 kOe, 4 kOe, 20 kOe and 50 kOe at 5K to see if the clusters co-align to give rise to long-range magnetic order and thus confirm that La3Ni2NbO9 and La3Ni2TaO9 are also relaxor ferromagnets.
DOI: 10.5286/isis.e.rb1810185
title: Finite temperature intraband magnon scattering in the Haldane chain compound Y2BaNiO5

description: The spin-1 antiferromagnetic chain (or Haldane chain) is a model system which was predicted by Duncan Haldane to have gapped magnon excitations due to an underlying topological order in contrast to the gapless continuum of spinon excitations of the spin-1/2 antiferromagnetic chain. These concepts have now been well-established experimentally. Very recently theory has focused on the effects of temperature and predictions of thermally induced intraband scattering that evolves with temperature have been made. In this experiment we plan to measure the spectrum of the near-ideal spin-1 antiferromagnetic chain compound Y2BaNiO5 at several temperatures to test these predictions.
DOI: 10.5286/isis.e.rb1810540
title: Magnetic Excitations on the Frustrated Triangular Lattice of UAu2

description: Nature abhors disorder and degeneracy at low temperature. Designing materials that confront this requirement can therefore lead to new states in which the degeneracy is lifted. Geometric magnetic frustration provides a means of creating the initial degeneracy when equal interactions from different atomic neighbours try to align moments in opposite directions. We have found a novel modulation along the U chains of UAu2 below 43 K, incommensurate with the crystal lattice, in which the magnitude of the ordered moments (rather than direction) is modulated. On further cooling below 18 K quantum critical behaviour is observed that exists to very low temperatures of 0.42 K.  Such quantum critical behaviour occurring within an already ordered state is unprecedented and is thought to be brought about by the frustration. The proposal is to look at the excitations associated with this behaviour.
DOI: 10.5286/isis.e.rb1820044
title: Neutron scattering of coke deposits on catalytic samples - MAPS

description: Catalysts used for water-gas shift reactions, and other important industrial processes, often suffer from deposition of hydrocarbon and carbon species (coking) to reduce their effectiveness. Consequently, catalysts require reactivation/reforming to retain their catalytic activity. The effectiveness of this reforming depends on the type of species deposited and therefore it is very important to determine the nature of the carbon species. However, full determination of the nature of these species is very difficult. Neutron spectroscopy has been shown to be a very successful technique to fingerprint different carbon and hydrogen species on catalysts materials. Inelastic Neutron Spectroscopy (INS) is a useful method for obtaining the information of hydrogenous species (C-H and O-H stretches) within the catalyst matrix.
DOI: 10.5286/isis.e.rb1820238
title: Uranium minerals at extreme conditions: a powder neutron diffraction study

description: As Fukushima and Chernobyl have demonstrated, the consequences of an accident in a nuclear power plant are international. Extreme conditions, far from thermodynamic control are encountered and changes in the uranium fuel will occur. The storage of spent fuels for a long period of time will also show phase alterations of uranium. These topics need close attention to ensure the highest standard of safety. In this proposal we look at one uranium(VI) compound that is known to control solubility of uranium in the environment and has a structure that will give important information on what happens under extreme pressures encountered in a serious accident. A key objective is to determine the effects of extreme pressure on the solid state structure via neutron diffraction. The key elements of structural control are the water molecules so neutron techniques are the ideal probe for this effect.
DOI: 10.5286/isis.e.rb1820372
title: Linking lattice dynamics and polymorphism in promising cathode materials for sodium ion batteries

description: Layered sodium transition metal oxides, NaMO2 (M = Fe, Co etc.), are a promising class of cathode materials for applications in sodium ion  These materials exhibits complex but interesting structural polymorphism, which we seek to investigate. By understanding this the e.g. stability and reversibility of these cathode materials can be improved to a great extent. We aim to study how atomic vibrations and bonding in these materials depend on (1) the nature of the transition metal, (2) the sodium content and (3) which polymorph is present. To do this, different configurations of two simple and well known cathode materials, namely NaFeO2 and NaCoO2 will be investigated by inelastic neutron scattering.
DOI: 10.5286/isis.e.rb1820560
title: Low-energy spin dynamics of a quantum analogue of ice

description: Quantum spin liquids are exotic states of magnetic matter in which conventional magnetic ordering is suppressed. Magnetic analogues of ice are good candidates to observe this behaviour, but introducing quantum fluctuations has often proved challenging. We propose to study Ho3Mg2Sb3O14, which is a rare candidate material for quantum-ice behaviour. Our previous neutron-scattering measurements showed that this system has a continuum of magnetic excitations at very low temperature (~0.1 K) - experimental evidence for quantum fluctuations. Our OSIRIS measurements have two key objectives. First, to measure the low-energy magnetic excitations of Ho3Mg2Sb3O14 with much-improved energy resolution, allowing fine details of the spectrum to be resolved. Second, to measure a magnetically-diluted sample to isolate the single-ion excitations, to facilitate detailed comparisons with theory.
DOI: 10.5286/isis.e.rb1810278
title: Salt Effects on Self-assembly of Polyoxometallate Surfactants in Aqueous Solutions

description: This proposal continues our work on polyoxometallates (POM)-headed surfactants. POMs are well defined transition metal clusters with a range of interesting catalytic, magnetic and optical properties. In applications POMs are often supported on other materials to provide a high surface area open network, allowing access to the POMs. The use of solution self-assembly to structure POMs within a silica matrix is therefore attractive, so we are studying the synthesis and organisation of POM-headed surfactants. Electrostatic screening is commonly used to influence micelle-templated silica and is expected to strongly alter the phase diagram, given the high charge (-6) on the POM headgroups. Therefore here we propose to study the size and shape of C12 and C16 POM-amphiphiles micelles in the presence of salt, using contrast variation to determine the details of the micelle structures.
DOI: 10.5286/isis.e.rb1820213
title: Inelastic neutron scattering study on the one dimensional magnetic systems Ba3CrS5 and Ba3CrSe5

description: Most of the one dimensional spin chain compounds are antiferromagnetic with a rich magnetic phase diagram due to the magnetic frustration. We have synthesized Ba3CrS5 and Ba3CrSe5, which forming chains of CrS(Se)6 octahedra along c-axis. The magnetic structure, investigated using neutron diffraction study reveals the ferromagnetic arrangement of the Cr3+ moments in the ab-plane, while anti-ferromagnetic coupling of the FM planes along the c-axis. Based on the DFT+U calculation, we have found the band gap is ~0.78 eV. To check the calculations and further understand this 1D magnetic system, we need to study spin wave excitations by performing inelastic neutron scattering (INS) study. Therefore, we are proposing here to perform INS study on the polycrystalline samples of Ba3CrS5 and Ba3CrSe5 within temperature range 5 K to 300 K.
DOI: 10.5286/isis.e.rb1820239
title: Linking the solid state and solution thorium aqua structures: solution structures using neutron diffraction

description: A understanding of the aqueous chemistry of the actinide ions is not as well developed as for transition metals or the lanthanides. Fundamentally important information such as the number of coordinated water molecules is still debatable. This has relied on EXAFS, but this technique cannot give precise coordination numbers. In this work we aim, for the first time, to use solution  neutron diffraction techniques to explicitly locate the coordinated water molecules in three thorium compounds (with Cl-, Br- and SO4 2- ions) of increasing complexity, and understand how these interact with the 2nd and further coordination shells. In a related submission, we will examine the solid state structures to gain further information on the structures and stability of these. This information is vital for the storage of spent nuclear fuel either in a geological repository or solution phase processing.
DOI: 10.5286/isis.e.rb1820269
title: Principal Component Analysis of Phase Behaviour on the Upgraded TOSCA

description: Principal Component Analysis (PCA) is a powerful chemometric tool for the analysis of multivariate datasets. Capitalising from the recent upgrade of the TOSCA spectrometer, we propose to use PCA for the first time to explore phase behaviour in molecular materials. To this end, we have chosen t-butyl chloride, a globular molecule characterised by a rich phase diagram below room temperature, including a low-temperature ordered phase and two plastic-crystalline phases prior to melting. PCA will enable a quantitative analysis of correlations and differences in the proton-projected vibrational densities of states for these four different phases relative to less-abrupt changes of the INS response with temperature. We envisage that this study will pave the way for the analysis of multi-parametric, high-throughput INS data, now within reach using state-of-the-art chemical neutron spectrometers.
DOI: 10.5286/isis.e.rb1820522
title: Interactions of Cationic Surfactants with Phospholipid Vesicles: Influence of Hydrophobic Chain Fluidity

description: Surfactants are frequently used in personal care products to improve the wetting and oil solubilizing qualities of the products, which also leads to the skin irritation by damaging the barrier properties of the stratum corneum and denaturing proteins in the epidermis and the dermis. Lipid is known as the main component of skin, thus, for surfactant-induced skin irritation, interaction of skin lipid with surfactants should be firstly considered. Here we want to study the interaction between different surfactants and phospholipid vesicles, which aims to make a comprehensive understanding of the role of hydrophobic chain fluidity in the lipid-surfactant interaction.
DOI: 10.5286/isis.e.rb1720422
title: Structure of Confined Albumin Layers

description: In the context of a project in collaboration with ISIS that focuses on structural studies under mechanical confinement, with a specific focus on biological lubricants, the applicants performed preliminary neutron reflectometry experiments at D17 (ILL) on the hydration of confined layers of mucins, the long glycoproteins that account for most of the material in biological fluids such as mucus and saliva. These experiments indicated that mucins can hold large amounts of water up to pressures as high as 5 bar. However, further controls are needed to support this interpretation. Here, we apply for investigating how the data obtained for mucins differ from that of a compact globular protein i.e., albumin. This will confirm that our previous results do indeed originate from the long unstructured nature of mucins and not by an instrumental artefact.
DOI: 10.5286/isis.e.rb1800109
title: Soft Error Rate Measurements

description: Soft error rate measurements will be conducted by means of high energy neutron irradiation on electronic devices.
DOI: 10.5286/isis.e.rb1810107
title: PDF study of the structural disorder in a quantum spin liquid candidate

description: We have identified a potential quantum spin liquid by tuning the magnetic interactions on a square lattice through d10-d0 cation mixing. MuSR shows dynamic magnetism down to 0.25 K in Sr2Cu(Te0.5W0.5)O6, and a strong T-linear dependence to the low temperature specific heat. Frustrated magnetism on the square lattice is described by the J1-J2 spin-1/2 Heisenberg square lattice model, where the region at J2/J1~0.5 is currently under debate. However no experimental evidence of a compound with J2/J1~0.5 had been found previously. In Sr2Cu(Te0.5W0.5)O6 structural disorder and magnetic frustration are inherently linked with each Cu square containing either Te6+ or W6+ promoting either a dominant J1 or J2 interaction. On triangular lattices it has been proposed that a disorder-induced gapless QSL state is possible. We therefore wish to use PDF to study the local structure of Sr2Cu(Te0.5W0.5)O6.
DOI: 10.5286/isis.e.rb1810322
title: Quasielastic Neutron scattering Study of Water dynamics in Hydrated Cellulose Membrane for Fuel Cells

description: The separation membrane is a key component in Polymer electrolyte fuel cells. It must be both an ionic conductor and an electronic insulator. Cellulose nanofibrill membranes (CNM) are promising in this respect while being thermally and mechanically stable at high temperature and high humidity. They are cheaper and environmentally benign, and have better gas barrier properties but one order of magnitude lower proton conductivities than the commercial alternatives, Nafion. With surface functional groups, CNMs may interact differently with water molecules that transport protons in porous nanostructures. So, to further improve CNMs proton conductivity, we propose to use quasielastic neutron scattering (QENS) to study how surface functional groups of CNMs influence the water dynamics. Multiscale dynamics is expected and will be analyzed based on existing models developed for Nafion by QENS