cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1810852
title: Geometrical frustration induced magnetism in single crystal of CeIrSn: A Muon Spin relaxation/rotation study

description: The quasi-kagome Kondo lattice CeRhSn exhibits quantum criticality induced by geometrical frustration. Divergent Grüneisen ratios provide evidence for a zero-field QCP. The thermal expansion, which only displays quantum critical behavior along a-axis and not along the c-axis, indicates that geometrical frustration induced QCP. Our recently study on CeRh1-xIrxSn (x=0 to 1) alloys reveals enhancement of magnetism, reduction of Kondo temperature and possibility of QCP and Non-Fermi-liquid behavior with increasing x. On the other hand CeIrSn (i.e. x=1) exhibits a huge susceptibility and heat capacity at low temperature without clear sing of a long range magnetic ordering. Here we proposed to carry out muSR measurements on single crystals of CeIrSn along muon beam parallel to c-axis and also perpendicular to c-axis. The proposed muon study will through light on the observed bulk properties.
DOI: 10.25345/c5m32w
title: MassIVE MSV000083652 - GNPS - Peanut powders and RUSF
title: Untargeted mass spectrometry data were acquired using a Bruker Maxis Impact and C18 RP-UHPLC. Positive polarity acquisition of LC-MS/MS.
DOI: 10.5281/zenodo.2621168
title: Training and test datasets for dual-layer network model

description: Training and test datasets for dual-layer network model
DOI: 10.5281/zenodo.2621169
title: Training and test datasets for dual-layer network model

description: Training and test datasets for dual-layer network model
DOI: 10.5286/isis.e.rb1710027
title: Using negative muons as a non-destructive probe of material composition

description: Elemental analysis is a process in which a sample is analysed for its composition. Often this is accomplished by destructive and damaging techniques. Clearly, such techniques are not desirable for valuable items (either scientific or monetary). Therefore, techniques of non-destructive bulk elemental analysis are desirable, for example in engineering, Earth and archaeological sciences. Negative muons offer the possibility of a non-destructive multi-elemental analysis.
DOI: 10.5286/isis.e.rb1720407
title: Mechanism and rates of phospholipid exchange and flip-flop under physiological conditions

description: Variation in lipid composition between different biological membrane and across membranes are vital for a wide range of cellular functions. Significant differences in lipid distribution have been found between different organelles and cells, yet the mechanism and rate of phospholipid flip-flop (movement of a lipid from one leaflet to the other) and exchange (movement of a lipid from one membrane to another) are currently very difficult to measure, and estimated rates span several orders of magnitude. Labelling lipids (e.g. with fluorescent groups) significantly affects the kinetics of these processes and so it is extremely important to develop chemical-label free methods to elucidate their mechanisms and kinetics. We aim to apply a neutron contrast variation based to probe the mechanism of inter-vesicle lipid exchange and intra-vesicle flip-flop, and systematically measure their rates.
DOI: 10.5286/isis.e.rb1720412
title: Controlling the morphology of fullerene-free polymer solar cells using additives: a SANS study

description: We have recently demonstrated, using small angle neutron scattering 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.rb1720449
title: Magnetic order of multiferroic candidate: the frustrated honeycomb antiferromagnet Co4Ta2O9

description: Magnetic materials with strong spin-orbit interactions are drawing strong attention as candidates to show unusual magnetism such as quantum spin liquid stabilised by highly frustrated anisotropic Kitaev interactions and further neighbour interactions as well as strong quantum fluctuations by low spin state.  Multiferroicity with strong spin-orbit-coupled magnetic ions in the honeycomb lattice is thus attracting a special attention as frustration could be related to the new mechanism in connecting magnetisation and electric polarisations. In this project, we focus on a honeycomb multiferroic candidate with strong magnetoelastic coupling: a buckled honeycomb antiferromagnet Co4Ta2O9 with strong spin-orbit-coupled Co2+ ions. We aim to solve magnetic structure of Co4Ta2O9 to have an insight on the origin of unusually large ME coupling.
DOI: 10.5286/isis.e.rb1720450
title: Devil's staircase in the Kondo lattice semimetal CeSbSe

description: We propose to determine the magnetic structure of a new material, CeSbSe, at zero field and in magnetic fields up to 3 T, using the unique capabilities of the WISH diffractometer. We have recently reported our discovery of this new material. The special interest in this compound is that it may combine correlated 4f (Kondo) electronic state and magnetic order with topologically non-trivial band topology. A Dirac band crossing has also recently been observed in the related material CeSb. Our key finding has been that in a magnetic field, CeSbSe undergoes an unusual metamagnetic behaviour, where the magnetisation increases in fractional integer steps. This "Devil's staircase" can be explained in terms of the anisotropic nearest neighbour Ising (ANNNI) model. The implied frustration of magnetic exchange interactions promises an added potential for unusual emergent behaviour.
DOI: 10.5286/isis.e.rb1800023
title: Local ordering of DMF solvents around graphitic carbon nitride nanoparticles.

description: When materials are dissolved in solvents the solvent can become ordered around the solute, usually considered to be an ion that is a single atomic ion or a molecular ion. For larger particles, colloidal suspensions can form with the charge on the colloid an important parameter. Nanoparticles are increasingly viewed as being "somewhere between" a traditional colloid and a solution and it is becoming increasingly evident that solvent effects are important at the nano-dimensions. In a recent study, it has been demonstrated that carbon-nitride nanoparticles spontaneously dissolve in polar solvents by a thermodynamically-driven process. The goal of this experiment is to we will perform neutron diffraction measurements with isotopic substitution to investigate the changes in the structure of this polar solvent surrounding the nanoparticles.
DOI: 10.5286/isis.e.rb1800030
title: Reliability Evaluation of Parallel Processor for Automotive and HPC Applications

description: We will evaluate the reliability of modern parallel devices deployed in self-driving carsto dynamically identify/classify objects.Major hardware vendors have focused their research teams on delivering the fastest hardware/software Neural Network (NN) solution, providing a significant edge over competitors.NN algorithms map efficiently to parallel devices, exploiting theirability to support data and thread-level parallelism. Parallel devices can detect obstacles in a scene in near real-time, a critical task in next-generation self-driving cars. Researchers have been overly focused on the performance, while neglecting other critical aspects, particularly reliability, in their quest to deliver the most performant configuration. We then need to precisely evaluate the error rate of these systems, and ChipIR is the most suitable beam line for our scope.
DOI: 10.5286/isis.e.rb1810603
title: Exploring the metal-insulator transition in Ca2RuO4

description: Ca2RuO4  is a fascinating compound, where strong electronic correlations give rise to many unique features. Just above room temperature (~360 K) the system is metallic, below  the system is an insulating state accompanied with orbital ordering. A small voltage applied at room temperature induces a current maintained metallic state. We recently found that  by limiting the applied current it is possible to suppress the orbital and the magnetic ordering before completing the transition to the metallic state. This electronic phenomenon is probably associated to subtle changes in the arrangement of the oxygen octahedra surrounding the Ru ions, as their arrangement is directly related to the Mottness of the system. We propose to use the high sensitivity of SXD to the oxygen displacement to map the behaviour of the octahedra  in this low current-voltage region.
DOI: 10.5286/isis.e.rb1810733
title: Low temperature crystallography on two new compounds with mobile cations

description: Structure solution of materials with very high ionic mobilities, and/or small populations of moderately mobile ions is hampered because the scattering from these ions is "smeared out" by thermal motion. This makes methods of locating mobile ions difficult, as the scattering by these elements competes less effectively with the background signal. We propose a powder diffraction experiment to solve the structures of two different chemical systems, a new tin/germanium thiophosphate (a potential solid state lithium electrolyte) and a new bismuth-based iodide (a potential lead-free solar absorber), which are united by the problems they pose with mobile scatterers at room temperature (Li and Cu respectively), by using low temperatures (&lt;100K) to quench the thermal motion of these mobile ions. The structures we obtain will be used to understand their exciting physical properties.
DOI: 10.5286/isis.e.rb1720113
title: Structural investigation of a possible magnetically-induced Weyl semi-metal

description: One of the major themes in solid-state physics is the realisation of exotic types of relativistic electrons which travel at speeds much slower than the speed of light. These electrons live in crystals with very specific structural properties. One such material is the Weyl semi-metal, which was discovered in 2015. Soon after, there were reports of a second type of Weyl semi-metal which forms through a very specific type of magnetic order. The compound YbMnBi2 is a candidate for this type of Weyl semi-metal. The presence of Weyl electrons in  YbMnBi2 is indicated by experiments that probe the electronic structure, but up to now there is no confirmation that the necessary type of magnetic order is present. We shall use the Wish diffractometer to investigate the structural and magnetic properties of YbMnBi2. We aim to establish conclusively whether or not YbMnBi2 is a Weyl semi-metal.
DOI: 10.5286/isis.e.rb1720150
title: Quantum magnetism in lanthanide gallium garnet magnetocaloric materials

description: Geometrically frustrated lanthanide gallium garnets find practical applications as low temperature magnetocalorics, but the competing interactions in these materials may give also rise to exotic magnetic states. The main focus of recent studies has been Gd3Ga5O12 (GGG). Here we discuss Dy3Ga5O12 (DyGG) and Ho3Ga5O12 (HoGG),which have substantial single ion anisotropy, and are candidates for exhibiting novel quantum magnetism.  DyGG is reported to have a long range ordered (LRO) transition at 0.373 K and a short-range ordered (SRO) state at 0.6 - 0.7 K, while for HoGG, SRO and LRO are reported to coexist below 0.3 K.  The nature of the magnetic ordering and magnetic interactions has not been reported. Neutron experiments on powder samples of DyGG ( isotopically enriched) and HoGG down to 50 mK are proposed to determine the magnetic ground states and dominant magnetic interactions.
DOI: 10.5286/isis.e.rb1720354
title: Using SESANS to complete our understanding of the structural basis for the rheology of molten chocolate

description: Molten chocolate is a dense suspension of solids (mainly sugar) in oil, to which surfactants have been added to improve the flow properties, either during manufacture or in the consumers mouth ('mouth feel'). The way a suspension of grains flows is thought to be determined by the way in which the grains are arranged relative to each other: when jammed together, with friction between grains dominating, a finite yield stress must be applied to get the material to flow; when separated by a lubricating layer it is the viscosity of this lubricating layer that dominates. SESANS is a special scattering technique than enables the correlations between particles that are of dimensions much greater than the neutron wavelength and so lie outside the SANS window. Just the technique that we need to help understand why the surfactant affect the flow of chocolate, whether in processing or in the mouth.
DOI: 10.5286/isis.e.rb1720475
title: Interlayer coupling in YIG/NiO/Pt trilayers

description: The spin Seebeck effect is able to convert a temperature gradient into a spin current. Many potential applications exist for the field of spintronics, which use these spin currents, instead of the conventional charge currents in normal electronics. These devices can be incredibly low power, but much work is required to understand the generation and propagation of spin currents through the materials. Yttrium iron garnet with thin platinum on top is a model system for investigating these issues, and recently it has been found that inserting a thin layer of antiferromagnetic nickel oxide in the middle of them results in strange behavior with temperature. This experiment aims to probe the magnetic effect of the nickel oxide layer.
DOI: 10.5286/isis.e.rb1810406
title: Understanding the barocaloric effect in Mn3NiN using inelastic neutron scattering

description: Materials with large caloric effects offer the opportunity to replace current refrigeration technologies that require the compression of hazardous gases. Whilst magnetocaloric materials driven using magnetic fields are currently the most developed for applications, barocaloric materials driven using hydrostatic pressure are advantageous due to the relative ease and cost of creating mechanical pressure. Giant barocaloric effects have recently been observed in the material Mn3GaN, however our recent measurements on the closely related Mn3NiN reveal yet larger effects. We propose to use MERLIN to measure the inelastic neutron scattering of Mn3NiN, which has not previously been done, to better understand both (i) the specific origins of the large barocaloric effect in Mn3NiN and (ii) the underlying physics within this family of materials to aid further investigation into improved properties
DOI: 10.5286/isis.e.rb1810423
title: Martensite variant evolution of aged Co-Ni-Ga shape memory alloys

description: Pseudoelastic CoNiGa high-temperature shape memory alloys (HT-SMAs) show a wide range of tunable transformation temperatures and lower processing costs than conventional Ni-Ti-X HT-SMAs which renders them useful for high-temperature applications in automotive and aerospace industries.The formation of gamma - precipitates is supposed to lead to a significant martensite variant-variant interaction in CoNiGa SMAs. With the SXD Laue Diffractometer we plan to conduct in-situ mechanical compression tests of aged CoNiGa single crystals at elevated temperatures to assess martensite variant-variant interactions which might be the cause for a significant degradation behavior at increased cycle numbers.
DOI: 10.5286/isis.e.rb1810649
title: Temperature-induced proton migration in an energetic co-crystal

description: The results of these studies will provide valuable information on the effects of temperature on the structures of an energetic salt and co-crystal formed between nitrotriazolone and bipyridine, and in particular whether temperature-induced proton transfer is responsible for the observed colour change. This insight into the structural data obtained will strengthen our knowledge of the relationship between molecular packing and sensitivity to impact and shock. The high-quality structural data that will be obtained, including the effects of temperature on hydrogen-bonding motifs, will provide insight into molecular energy transfer, detonation mechanisms and, particularly in this case, the sensitivities to initiation. The results will also be of significant interest to theoreticians who seek to develop predictive models of the behaviour of energetic materials under operational conditions.
DOI: 10.5286/isis.e.rb1810835
title: Thermal expansion of hexa-halogenated benzenes: C6Cl6, C6Br6, C6I6.

description: The aim of the present proposal is to complete a systematic study on the effects of isotopic and chemical substitution on the thermal expansion and vibrational properties of benzene. In the first experiment (RB 1720468) we had time to study C6H6, C6D6 and C6F6 in detail, and C6Br6 up to T/Tmelt = 0.6. We would like now to complete the study of the remaining hexa-halogenated benzenes. Preliminary results indicate that H- and D-benzene behave quite similarly, while C6F6 exhibits very large anisotropic thermal expansion. C6Br6 seems to show a more regular thermal expansion up to 60% of its melting point, but it would be useful to follow the volume expansion curve much closer to the melting point to characterise phenomena similar to those observed in C6F6. Both C6Cl6 and C6I6 have the same structure type of C6Br6 and will offer additional insight into the pi-halogen interaction.
DOI: 10.5286/isis.e.rb1869000
title: Determining the Structure of Simple Stratum Corneum Lipid Models for Drug Delivery Studies

description: Using a simple model we wish to mimic the lipid structure of the stratum corneum (the top layer of the skin). The simple model offers several advantages to our research area including: enabling more concentrated investigations between the interactions of particular lipid classes; reducing the number of lipids (not all of which are easily obtainable); simplifying the preparation of the models that would result reduced inconsistences between samples; as well as more detailed interpretation of the lipid organization than what is available for the more complex model.We will gain the information on the arrangement of the lipids with the use of specific deuterated lipids. In this experiment we wish to deuterated cholesterol and the free fatty acids individually, two components that are essential in the stratum corneum lipid matrix.
DOI: 10.17632/p95frtmbrj.1
title: Data for: Evolution of Hierarchy in Bacterial Metabolic Networks

description: Inferred metabolic networks and computed network statistics used in the analysis.
DOI: 10.5286/isis.e.rb1720171
title: Ferromagnetic ordering in -[Lanthanide(III)-Radical]n- coordination polymers

description: The molecular magnet  [Sm(hfac)3(boaDTDA)]n is the first metal complex of a thiazyl-based neutral radical ligand to exhibit ferromagnetic ordering and was the subject of experiment 1620139. The system is of special interest, not only as it increases the relatively small number of radical ferromagnets yet discovered, but as its cooperative properties appear to realise a model developed by McConnell which ascribes intermolecular ferromagnetic interactions to overlaps from regions with opposite spin density. Here we propose to compete our muSR study of this system by measuring an analogous system where the lanthanide ion is La(III) and whose magnetic ground state is currently unknown.
DOI: 10.5286/isis.e.rb1720215
title: Micelle structures in unequal mixtures of amino-acid surfactants

description: In a previous proposal we started to study the micellar structures formed from biodegradable surfactants synthesised using amino acids as the headgroups. The aim of this work is to utilize a waste grain residue from brewing which is rich in proline, glycine and glutamine as the source for polar surfactant headgroups, ideally without first separating these compounds from the mixture. We are therefore interested in the behaviour of mixed micelles formed from these surfactants, and began investigations using 1:1 molar ratio mixtures of these species. This provided interesting results, where micelle shape suggests nonideal mixing even at concentrations far above the CMC. Thus here we would like to pursue investigations on this system at 3:1 molar ratios for the 3 different amino acid headgroups and C12, C14 and C16 tail lengths.
DOI: 10.5286/isis.e.rb1810604
title: Molecular cluster of citric acid in water solution

description: Citric acid is not only a molecule of fundamental importance for cell respiration but also used in multiple and varied industrial applications including food industry and pharma. The compound shows a high solubility in water and an can easily be supersaturated. In addition, citric acid crystallises in two different crystal forms from the same water solutions: the anhydrous crystal form results from slow cooling whilst rapid cooling leads to the monohydrate. This points towards aggregation in solution that is carried over to the hydrate, i.e. the interactions are 'frozen out' during crystallisation. It is the aim of this proposal to collect data on the solution state and investigate these by means of reverse Monte-Carlo simulations. Particular interest is in the solvation shells of the molecules, which will be compared to the neutron crystal structures and derived interaction energies.
DOI: 10.5286/isis.e.rb1810693
title: Spin-Lattice Coupling in a Frustrated Antiferromagnet

description: Frustrated magnetic materials are interesting because they show unusual behaviour arising from a near-degeneracy of ground states. The magnetic order of MgCr2O4 - apparently built from two symmetry-unrelated wavevectors - is an exotic example. Recent results suggest that magnetic order may involve frustration-induced phase separation into two nearly-degenerate states that couple differently to the lattice, leading to different lattice distortions from the cubic high-temperature phase. To test this hypothesis, we propose to use ultra-high-resolution powder neutron diffraction to (i) determine if the magnetic structure is a single or two-phase; (ii) find the ordering wave vectors with respect to the low-temperature distorted crystal structure(s); (iii) solve the spin arrangements. Our results would reveal the nature of frustration and its coupling to the lattice in a topical magnet.
DOI: 10.25919/5ca3e26a4b158
title: Parkes observations for project P971 semester 2018OCTS_29

description: We propose timing observations of the relativistic pulsar - white-dwarf binary PSR J1141-6545. This unique system offers access to a wide range of physics, from relativistic phenomena through pulsar emission cone studies, to the structure and distribution of interstellar plasma along our line-of-sight. The recently installed Parkes Ultra Wide Band Low Frequency (UWL) receiver has opened up the possibility of performing first-ever studies of its orbital dynamics at high temporal resolution and study of the effects of the intra-binary medium on the dispersion and polarisation of the pulse profile. Our analysis of data obtained to date suggests that the pulsar would precess away from our line-of-sight in the next 3-5 years. Hence, regular observations are crucial to maximizing its science outcome
DOI: 10.17632/v8p2hh7xwh.1
title: Data for: The Effect of Collective Action on Smallholder Income and Asset Holdings in Kenya

description: This file contains part of methods and results.
DOI: 10.5287/bodleian:vj4yagaoy
title: Syringe Pump