cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1770009
title: Final preparatory phase for the Hyperfine Splitting Measurement in 1S state of Muonic Hydrogen

description: We propose to verify and optimize the estimated physical parameters and event rates for the final precision spectroscopic measurement of the hyperfine splitting (hfs) in the 1S state of muonic hydrogen. This will provide the proton Zemach radius rZ disentangling discordant theoretical values and quantify any level of discrepancy that may exist between values of rZ as extracted from normal and muonic hydrogen atoms leading to new information on proton structure and muon-nucleon interaction. To this purpose we will observe the time distribution of the characteristic X-ray emitted from the muonic atoms formed by muon transfer from mu-p to the atom of an admixture gas . The rate of this reaction depends on the kinetic energy of the mu-p. We will study of the muon transfer to oxygen in the epithermal range with different physical parameters as pressure, gas composition and temperature.
DOI: 10.5286/isis.e.rb1810054
title: Exploring asymmetry-induced entropy in deep eutectic solvents

description: Comparison of the low frequency vibrational profile of deep eutectic solvents based on urea and tetraalkylammonium cations with varying degrees of symmetry. Architectural differences will be understood through the analysis of collective modes  which inform on the degree of order in the mixture, intermolecular stretching modes and environment-sensitive internal modes, such as methyl torsions.  Specifically, we aim to compare:a) pairs of eutectic systems based on tetraalkylammonium cations which differ in their degree of symmetry while retaining similar enthalpic profiles;b) annealed and shock-frozen samples, to ascertain whether the eutectic mixtures form ordered or disordered solids below the eutectic temperature c) each mixture with its pure components;d) fully hydrogenated and partially deuterated mixtures
DOI: 10.5286/isis.e.rb1810335
title: Microscopic Dynamics of Confined Water in Hexagonal Phase of REPO4 (RE=Y, La)

description: Confined water, a common natural phenomenon, shows very different structural, dynamical and phase behaviour vis-à-vis bulk, and it is depended on the host-water interactions. Understanding the behaviour of confined water is important for applications as well as for understanding interface chemistry. Here, our interest is in rare-earth phosphates (REPO4) which exhibit exotic properties like high chemical stability, high luminescence quantum yield, a high energy band gap, high radiation damage tolerance, etc. A recent neutron diffraction study has confirmed the existence of confined water in the channels of the hexagonal phase of YPO4:Ce-Eu and found that these water molecules remain in the lattice even up to 450 K, and give stability to the hexagonal phase. We would like to investigate the dynamical behaviour of this confined water as a function of temperature.
DOI: 10.5286/isis.e.rb1810352
title: Ba3MoNbO8.5 novel oxide ion conductor: Direct observation of oxide ion dynamics

description: Oxide ion conductors are researched as electrolytes in solid oxide fuel cells. Yttria-stabilized zirconia is the currently used electrolyte in SOFCs, leading to high operating temperatures of 800-1000 °C, precluding their wider use. Ba3MoNbO8.5 adopts a novel structure, a hybrid of the 9R perovskite polytype and the palmierite structure. It is a pure oxide ion conductor with sigma= 2.2 × 10-3 S cm-1 at 600 °C. Our research on new oxide ion conductors, based in part on using neutron scattering and computational modelling, has resulted in new insight into the structure-dynamics-property relationships in some of the leading fluorite, apatite and melilite-type ionic conductors. We request 5 days of IRIS and 2 days of MERLIN beam time to carry out the first inelastic/quasi-elastic neutron scattering experiments on the new hexagonal perovskite based oxide ion conductor Ba3MoNbO8.5.
DOI: 10.5286/isis.e.rb1810353
title: Ba3MoNbO8.5 novel oxide ion conductor: Direct observation of oxide ion dynamics

description: Oxide ion conductors are researched as electrolytes in solid oxide fuel cells. Yttria-stabilized zirconia is the currently used electrolyte in SOFCs, leading to high operating temperatures of 800-1000 °C, precluding their wider use. Ba3MoNbO8.5 adopts a novel structure, a hybrid of the 9R perovskite polytype and the palmierite structure. It is a pure oxide ion conductor with sigma= 2.2 × 10-3 S cm-1 at 600 °C. Our research on new oxide ion conductors, based in part on using neutron scattering and computational modelling, has resulted in new insight into the structure-dynamics-property relationships in some of the leading fluorite, apatite and melilite-type ionic conductors. We request 5 days of IRIS and 2 days of MERLIN beam time to carry out the first inelastic/quasi-elastic neutron scattering experiments on the new hexagonal perovskite based oxide ion conductor Ba3MoNbO8.5.
DOI: 10.5286/isis.e.rb1810694
title: Investigating the formation of novel mixed amide-imide complexes and understanding their role in NH3 decomposition

description: Inexpensive light-metal amides are among the most highly active and effective ammonia decomposition catalysts at modest temperatures and are likely to surpass the performance of optimised transition metal based catalysts. Creating mixed metal amide systems is one way to tailor their function as catalysts. In-situ, combined powder diffraction and gravimetric studies on the formation and decomposition of two such materials, Na2Mg(NH2)4 and K2Mg(NH2)4 will be carried out. As the first non Li-containing mixed metal amide NH3 decomposition catalysts to show high post reaction mass recovery, understanding their complex reaction mechanisms will be a crucial step in the further development of amide-based catalysts. These systems are structurally under-explored, but chemically important as they are known to form novel mixed amide-imide complexes at high temperatures.
DOI: 10.5286/isis.e.rb1810811
title: Residual Strain Scanning of Medieval double-edged sword from the Royal Armouries

description: The European Medieval double-edged sword develops in the 11th century from the Viking Age sword. Already in the 10th century, some of the finest examples of the Ulfberht type of Viking swords began to exhibit a slender blade geometry, moving the centre of mass closer to the hilt. We propose to measure on ENGINX the residual strain in the blade and the grip of the Medieval 2-edged sword of the Royal Armouries: IX 2141.
DOI: 10.5286/isis.e.rb1820033
title: Thermal evolution of the structures of Ba2Cu1-xO2-yCu2Se2 phases

description: We will probe the structural changes as a function of temperature associated with oxide ion disorder/mobility in the end members of a redox-active oxide chalcogenide system.
DOI: 10.5286/isis.e.rb1820165
title: Dynamics of the myoglobin-sucrose-water system for understanding the role of cryoprotectants

description: We intend to study the dynamics of the myoglobin-sucrose-water system, with the aim to understand why trehalose exhibits better cryopreservation and stabilization properties than sucrose. We have already performed QENS studies on the corresponding trehalose system (RB 1600024), as well as NIMROD experiments on both systems (RB 1520094 and RB 1700070), with complementary EPSR modelling and MD simulations to guide us in the interpretations of the NIMROD and IRIS data, respectively. Here, we particularly aim to elucidate whether the differences between trehalose and sucrose can be explained by a smaller reduction of the protein dynamics in the case of sucrose. This experiment will furthermore be used as a student study in a neutron spectroscopy course within the Swedish national graduate school in neutron scattering (SwedNESS) and, therefore, would need to be scheduled on 26 Nov 2018.
DOI: 10.5286/isis.e.rb1820368
title: Deformation mechanisms of a newly developed Ni-base superalloy at cryogenic temperatures

description: Haynes 282 is a novel Ni-base superalloy, combining excellent weldability and general processability with moderate cost. As such, it is very promising for e.g. industrial gas turbines, aero engines or advanced ultra-supercritical boilers, where increased combustion temperatures are essential to improve the efficiency and reduce emissions. However, the combination of weldability and low-temperature ductility could also make it a candidate for e.g. pressure vessels in critical applications for different liquefied gases such as hydrogen, oxygen, nitrogen or natural gas. However, the knowledge of the behaviour of superalloys at cryogenic temperatures is limited, in particular with respect to changes in the deformation mechanisms. We propose to do in-situ mechanical testing of Haynes 282 at cryogenic temperatures to study the low-temperature behaviour of different microstructures
DOI: 10.5286/isis.e.rb1820405
title: MuSR study on optically injected electronic spin in GaAs

description: In the field of semiconductor spintronics, n-type GaAs has been utilized as a prototype system, where one can inject electronic spin and study its behavior with optical techniques. On the other hand MuSR should have sensitivity to the electronic spin polarization because muonium in mF = 0 or +1 has significant difference in the muon spin relaxation due to the hyperfine interaction, and exchanges its bound electron with local environment. In this proposal we demonstrate this principle using photo-MuSR technique with optical spin orientation, and investigate its mechanism using a computer modeling.
DOI: 10.5286/isis.e.rb1820523
title: Dynamics of the quasi-two dimensional XXZ honeycomb antiferromagnet BaNi2V2O8

description: We propose to perform  zero-field muon spin rotation studies of S=1 honeycomb antiferromagnet BaNi2V2O8  which is an ideal physical realization of the quasi-2D magnetic system. BaNi2V2O8 is a promising candidate to display a thermal decay of the Berezinsky - Kosterlitz - Thouless phase within the temperature range just above the ordering temperature TN, where BaNi2V2O8 behaves as a 2D XXZ magnet. Our goal is to measure and analyse the asymmetry relaxation function to extract the temperature Tcross where BaNi2V2O8 displays a crossover from 2D XXZ to 2D Heisenberg magnetic behaviour. Then, the dynamics of the decoupled spin-vortex/antivortex pairs in BaNi2V2O8 will be explored from the analysis of the line shape of the fast Fourier transform of the asymmetry relaxation function within the TN-Tcross temperature region.
DOI: 10.5286/isis.e.rb1820596
title: Polyaromatic Hydrocarbons: Understanding liquid structure for benchmarking of atomistic and coarse-grained simulations

description: Asphaltenes are a complex and problematic fraction of crude oil that can precipitate, alter wettability and stabilise unwanted oil-in-water emulsions. Asphaltenes have a high proportion of aromatic carbon and heteroatoms (N, S, O) and are generally thought to consist of one (or more) polyaromatic hydrocarbon (PAH) cores with alkyl side chains. One of the primary mechanisms of aggregation is thought to come from graphite-like stacking of the aromatic cores, therefore an accurate understanding of PAH intermolecular interactions in disordered systems is crucial. In the proposed experiment we will study the liquid structure of the PAHs phenanthrene and pyrene and the structure of 1:7 solution of pyrene in benzene, or order to further understand the effect of increasing the size of aromatic and degree of condensation on the intermolecular structure observed.
DOI: 10.5286/isis.e.rb1900032
title: Satisfying the need for contrast in antimicrobial research Completion

description: Gram-negative bacteria, which cause a variety of diseases including meningitis, plague, sepsis and food poisoning, are becoming increasingly antibiotic resistant. One reason is their robust outer membrane (OM) which can resist antibiotic penetration. We have been combining our recently developed OM model with neutron science to measure the penetration of an important antibiotic, polymyxin (PMB), into the OM. These have been supported by in vivo data on live bacteria. We need to measure where the antibiotic resides in the OM model and this proposal seeks to follow up experiments on a fully deuterated OM model using deuterated -LPS produced in our own laboratory which were cut short by a beam failure. We were able to demonstrate that the d-LPS worked and were starting to see the antibiotic insertion when the beam failed we thus need replacement time to complete this important experiment.
DOI: 10.5258/soton/d0862
title: Data for 'Nostalgia among Syrian Refugees'

description: Data supporting the publication:
Wildschut, Sedikides, & Alowidy. Hanin: Nostalgia among Syrian Refugees. European Journal of Social Psychology
DOI: 10.5286/isis.e.rb1510459
title: Nature of the ground state of Dy2Ti2O7 spin ice

description: Spin ice (SI) is a state of matter characterized by a residual (Pauling) entropy and unusual correlations. The huge interest in SI materials from the magnetism community stems from the fact that they offer the first well-characterized example of fractionalization in a three dimensional magnet: the SI state behaves like a magnetic analogue of a fluid of charged particles. However, despite numerous studies the equilibrium ground states (GS) are unknown. Recent experimental work has shown that the equilibration time for the spins increases rapidly below the crossover into the SI state and that on sufficiently long timescales the residual entropy is partially lost at low temperatures suggesting the presence of a low temperature ordered phase or quantum spin liquid. We propose to study the correlations in Dy2Ti2O7 between 200-300 mK using WISH in order to understand the nature of the GS.
DOI: 10.5286/isis.e.rb1520421
title: In situ studies of mixed-phase oxygen transport membranes

description: The oxygen transport membrane is a system being developed by St Andrews in conjunction with industry, which at high temperatures will allow the selective migration of oxygen from air to an environment containing a fuel gas, such as hydrogen or carbon monoxide. The system is based upon thin membranes of a mix of ceramic materials, held at high temperatures. These materials often undergo expansion and change in their electrical conductivity in fuel gases. They also tend to degrade in performance at high temperatures. The object of the work being proposed is to understand the relationship between the expansion, conductivity, operating temperatures and oxidising potential of the fuel gas.
DOI: 10.5286/isis.e.rb1620053
title: Revisiting the magnetic structure of Yttrium Iron Garnet

description: Yttrium Iron Garnet (YIG) is a material with extremely wide ranging applications, having the narrowest ferromagnetic resonance linewidth of any known material. Despite decades of experiments on this material, data relating to its full magnon spectrum is sparse, and we have undertaken high resolution measurements of the full spectrum on a 15g single crystal using the MAPS spectrometer. This measurement revealed that there is a magnetic reflection present which is in conflict with the generally accepted magnetic structure, indicating a deviation of the magnetic moments from the cubic &lt;111&gt; direction.  Increasing interest in YIG for applications, as well as the correct interpretation of our own inelastic scattering measurements, necessitates a more precise measurement of the magnetic structure of YIG, the results of which will surely have wide-reaching implications.
DOI: 10.5286/isis.e.rb1669005
title: The influence of chemical pressure on the helimagnetic correlatations and skyrmion lattices in Mn1-xFexSi

description: The recent discovery of skyrmions and skyrmion lattices in materials with no inversion symmetry and their corresponding potential applications of Skyrmions in magnetic information storage and processing devices has increased the scientific interest in these chiral materials. The archetype chiral system is MnSi, on which various studies have been performed. The question remains what the influence is of applying chemical pressure in the form of Iron doping in MnSi. Earlier measurements show the existence of two QCP in Mn1-xFexSi. However, it remains unclear what exactly happens to the phase diagram under field, the (chiral) magnetic correlations and fluctuations present in MnSi if chemical doping is introduced. To answer these questions, we propose to study Mn1-xFexSi with x = 0, 0.10 and 0.15 with SANS on LARMOR.
DOI: 10.5286/isis.e.rb1700060
title: Introducing the O-antigen into Bacterial Outer Membrane Models

description: The Gram negative bacterial outer membrane protects the bacterium from external toxins such as antibiotics. This is partially responsible for Gram negative bacteria becoming the greatest emerging source of antibiotic resistance. We are developing models of these bacterial outer membranes and have successfully recreated the characteristic  lipid asymmetry (with lipopolysaccharide (LPS) on the outer leaflet and phospholipids on the inner) and also the water filled periplasm. In order to fully recreate the membranes we will need to incorporate more complex LPS versions to mimic pathogenic bacteria. We will incorporate LPS containing one or two O antigens into the final model at different densities to determine who much it increases the bilayer thickness. In future experimental programmes we aim to increase the LPS length to investigate how very long LPS behave.
DOI: 10.5286/isis.e.rb1710140
title: The zero-point energy of the unusual ice II phase

description: Water displays a highly complex phase diagram that is key to a range of critical processes, from the evolution of icy moons to that of the Earth's hydrosphere and even of life itself. Using ISIS facilities, we have recently shown that the water phase diagram is hypersensitive to ammonium fluoride doping which leads to the complete disappearance of the hydrogen-ordered ice II from the phase diagram. This phenomenon can be explained on the basis of the topologically constraint nature of ice II and the incompatibility of ammonium and fluoride ions with the ordered local structure. Consistent with our findings, it has been shown computationally that ice II has an unusually low zero-point energy. This is what we would now like to test experimentally using DINS measurements on the VESUVIO instrument. These experiments will give new insights into the origins of the complexity of condensed H2O.
DOI: 10.5286/isis.e.rb1710299
title: Increasing Drug Solubilisation:  Matching Drug Structure with Surfactant Hydrophobe

description: It is estimated that &gt; 40% of new drug molecules are poorly water soluble. For many reasons, solubilisation in nonionic surfactant micelles is a favoured means of increasing apparent aqueous solubility. Recently our group has found that significant increases in drug solubilisation can be achieved by matching' the hydrophobe of the surfactant with drug structure. In particular, we found that the drug, ibuprofen, is solubilised extremely well in micelles formed by the nonionic surfactant, Triton X-100, which has a hydrophobe which closely matches the structure of ibuprofen and slightly less well in micelles formed by the oliogmeric, thethered version of Triton X-100, tyloxapol. The aim of the proposed SANS study is to understand the nature of ibuprofen incorporation into Triton X-100 and tyloxapol micelles in order to aid our rational design of new, improved surfactants.
DOI: 10.5286/isis.e.rb1710307
title: Investigation of Multiple-q states around the Quantum Critical Point of URu2Si2 by Laue Diffraction in 40 T Pulsed Magnetic Fields

description: URu2Si2 has been examined intensively over the decades for the rich phase diagram including superconductivity, Hidden Order and multiple magnetic phases appearing around the quantum critical point (QCP).  Despite its uniqueness, the QCP is located around a magnetic field of 35 T and neutron diffraction was impossible. Recently we conducted a neutron diffraction up to 40 T at ILL and found that the high field phase is likely incommensurate spin density wave(SDW). However, it is also noticed that the SDW state is inconsistent with the NMR. If there is a multiple-q state, two results can be compatible. Because only a few points of the reciprocal space can be measured in the pulsed field diffraction with a reactor source, it is essential to use a white neutron Laue diffraction method to examine wide area of the reciprocal space and to finalize the magnetic model of URu2Si2.
DOI: 10.5286/isis.e.rb1710422
title: Lysozyme Functionalised Titania: A Kinetic & Structural Optimisation

description: Hospital-acquired infections of medical devices result in approximately 100,000 deaths each year in the US alone, it is therefore a priority to tackle this. To this end, we have developed an method of functionalising titania surfaces with lysozyme, an enzyme which breaks down the cell walls of bacteria. This approach shows great promise for killing bacteria when compared to native titania surfaces, but any further improvement requires an in-depth understanding of the structure of the surfaces. In particular, it's known that the mechanism of lysozyme adsorption to the surfaces plays an important role. Therefore, within the scope of this study we propose to use reflectometry to understand the structural parameters of each step in the functionalisation process, followed by an in-depth kinetic study of the adsorption process to complement ongoing gravimetric studies.
DOI: 10.5286/isis.e.rb1800054
title: Glycine association under extreme environmental conditions

description: There is a huge interest in the properties of water under extreme conditions of temperature, pressure and environment. This interest ranges from the water vapour jets that emanate from the surface of Europa and Encedalus, fuelling speculation for the existence of vast liquid oceans beneath the icy exterior of these moons of Jupiter and Saturn.  Somewhat closer to Earth, ice is found in the polar regions of Mars, and there is growing evidence for flows of salty water during the Martian summer, the salt allowing the water to stay liquid at the sub-zero temperatures that are found there. In this proposal we hope to gain insight into the association of a simple biological building block, the amino acid glycine, in extreme conditions relevant for both terrestrial and non-terrestrial environments. This will provide new insight into biomolecular assembly and the natural limits of life.
DOI: 10.5286/isis.e.rb1800055
title: Fast neutron imaging collaboration

description: This proposal aims to develop a neutron imaging capability using the ChipIR beam line. Whilst ISIS possesses an imaging beam line (IMAT) it can only image with cold neutrons limiting the ability to image through certain objects. The ChipIR beam line is open to the entire energy range of the spallation source and thus could potentially image using fast neutrons. Using expertise and equipment from AWE, LLNL, LANL and STFC the objectives of the proposal are:a) Assess the ChipIR bay area for scatter (laser scanning and Geant 4 Modelling)b) Install LANL panel for assessment of 2D radiographyc) Optimise panel arrangement for improved neutron radiographyd) Introduction of a rotation stage to allow demonstration of full CT radiography.We see this very much as an international collaboration between AWE, LLNL, LANL and STFC leading to benefits for all.