cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1810582
title: Structural, orbital and magnetic orders in the alpha- and beta-phases of S = ½ KTi(C2O4)2·2H2O - a neutron diffraction study

description: The study of quantum spin systems is at the forefront of condensed matter research due to the fascinating behaviour they can display. An interesting source for quantum S = 1/2 moments in magnetic materials is the 3d1 Ti3+ ion. The magnetic response of Ti3+-based materials strongly depends on various competing energy scales of crystal field states, spin-orbit coupling and magnetic exchange. Often, this competition can give rise to exotic magnetic ground states. Here, we propose to perform a high-resolution structural study of two polymorphs of KTi(C2O4)2·2H2O, which contain two different magnetic sublattices of Ti3+ S = 1/2 moments, each with different point symmetries at the Ti3+ ion sites. The determined structures will form a crucial foundation for our understanding of the crystal fields in each of the phases, and hence the origin of their markedly different magnetic behaviour.
DOI: 10.5286/isis.e.rb1810786
title: HIGH FIELD MUSR STUDY OF SHORT AND LONG RANGE MAGNETIC CORRELATIONS IN CeNi9GeGa3 AND CeNi9Ga4

description: The interesting magnetic phase diagram results from competing Kondo and RKKY interactions with magnetic frustration. One interesting system in this context may be CeNi9Ga4 and solid solutions CeNi9Ge4-xGax which crystallize in a tetragonalstructure. CeNi9Ge4 was found to be near a heavy fermion quantum critical point, showing a paramagnetic ground state with a huge Sommerfeld coefficient, exceeding 5.5 J/molK² . The latter appears being stabilized by its quasi-quartet crystal field (CEF) ground state degeneracy. In CeNi9Ge4-xGax we observed a long range magnetic order with a maximum TN ~2.8 K for CeNi9Ge3Ga, while CeNi9Ga4 shows a weak magnetic transition near 0.5K, which change from FM-type to AFM-type in an applied field &gt;=0.5T. We therefore proposed here to investigate these compounds using musr measurements on HiFi to  understand the complex nature of the magnetic ordering.
DOI: 10.5286/isis.e.rb1720387
title: Ibuprofen containing surfactant monolayers: location and stiochiometry of ibuprofen

description: An increasing number of potential drug molecules are extremely water insoluble, limiting their commercialisation as medicines. Solubilisation of drug in surfactant micelles is a means of increasing the apparent aqueous solubility of a drug and ensuring exploitation as a medicine. However, little is known about the relationship between drug structure and solubilisation in a micelle. This study focusses on the distribution of the hydrophobic drug, ibuprofen, in surfactant monolayers. Specifically we aim to determine the stiochiommetry and the nature of incorporation of ibuprofen into monolayers formed by 5 different surfactants using neutron reflectivity in combination with contrast variation. Significantly  the use of deuterated ibuprofen will allow resolution of its stiochiometry and location in the surfactant monlayer much more accurately than previous studies on related systems.
DOI: 10.5286/isis.e.rb1720493
title: Local ordering in the pressure-induced order-disorder transition in ammonium bromide

description: Ammonium bromide undergoes a pressure-induced order-disorder transition, where the disordered (plastic) phase is thought to consist of a random distribution of ammonium cations that can freely rotate between two preferred orientations - an Ising-like model. Spectroscopic and diffuse scattering measurements have suggested the presence of short range order (SRO) in the plastic phase, that clearly must propagate over an 'infinite' range at the transition point to the ordered crystalline solid above 2.3 GPa. Our experiment aims to monitor the development of long range order from SRO within the plastic phase as the transition is approached and model this using the reverse Monte Carlo method. The use of argon gas as a pressure transmitting medium means the total scattering pattern can be measured and corrected under quasi-hydrostatic conditions.
DOI: 10.5286/isis.e.rb1768009
title: Probing the spin cluster size distribution in Griffiths phase of La0.85Sr0.15CoO3 single crystal using SANS

description: In our proposal we aim to explore and study the formation and distribution of magnetic clusters and their dynamics as a function of temperature in La0.85Sr0.15CoO3 using SANS measurements. The proposed material belongs to the spin glass regime which undergoes a glassy transition at low temperature. From our magnetization measurements an unusual magnetic phase called Griffiths phase is observed well above this temperature. Using Brillouin function we have modeled and simulated the magnetic cluster evolution and its distribution in the Griffiths phase. In this context SANS measurements are essential for the independent and accurate estimation of the spin cluster size and the fraction of spins participating in cluster formation in Griffiths phase.Keywords: Griffiths phase, cluster size, spin dynamics, SANS, single crystals
DOI: 10.5286/isis.e.rb1810183
title: INS study of a multifunctional catalyst Pd/MoO3 for the isomerization in the hydrodeoxygenation of furan-derived adducts to liquid alkanes

description: We request 10 days on TOSCA to carry out inelastic neutron scattering (INS) study of a multifunctional catalyst (Pd/MoO3) for the one-step isomerization in the hydrodeoxygenation of furan-derived adducts to liquid alkanes as fuels. This proposed study will investigate the vibrational spectroscopy of the catalyst and their interaction with guest molecules upon binding to the surface. In particular, this study aims to reveal the role of exposed OH/COC groups on the catalyst surface in the reactions. This recently-discovered catalyst exhibits extremely high selectivity for the one-step isomerization and hydrodeoxygenation of furan-derived adducts into high-value liquid fuels (e.g., ethylcyclohexane, 2-methylheptane), which have tremendous potential market value.
DOI: 10.5286/isis.e.rb1810210
title: Investigation of the arm exchange process in coordination star polymers using SANS

description: Coordination star polymers are a group of novel macromolecules with coordination metal-organic polyhedral (MOP) that make-up the core section. There is rare studies on the dynamic bonding of the coordination process and the further dynamic arm exchange process. Neutron scattering technologies are quite sensitive to hydrogen atoms, even compared to its isotopes. As we know that coordination star polymers are hydrogen enriched nano-scaled molecules (sizes from 2 to 10 nm), small angle neutron scattering (SANS) is an appropriate tool to characterize their solutions with high resolution and sensitivity. Two coordination star polymers with H-PS arms and D-PS arms were synthesized, respectively, for SANS studies of their possible dynamic arm exchange process. We propose to monitor the mixture solutions of H-star polymer and D-star polymer (molar ratio, 1:1) with SANS.
DOI: 10.5286/isis.e.rb1810294
title: μSR Study of Superconductivity in High Entropy Alloy

description: High-entropy alloys (HEAs) are an exciting class of materials constructed from multiple principal elements which are crystallized as a single phase on a simple crystallographic lattice. Their structures are marked by a topologically ordered lattice with an extremely high chemical disorder so that an HEA can be conveniently termed as a metallic glass on an ordered lattice. Besides a vast spectrum of applications (such as excellent specific strength, superior mechanical performance at high temperatures, and fracture toughness at cryogenic temperatures), HEAs are excellent model systems for investigating fundamental physical interactions which fall between crystalline and amorphous states.
DOI: 10.5286/isis.e.rb1810759
title: Muon Studies of Na-ion Diffusion in Novel Low-temperature Cathode Material: "Prussian White"

description: The most important scientific problem to solve for our modern society is how to convert and store clean energy. We are currently on the verge for a general breakthrough in electrical cars as well as for the small-scale (homeowner) energy conversion using solar cells and wind power. For this purpose there is a strong need for high-performance, safe and cheap rechargeable batteries. While Li-ion batteries are considered the main candidate for mobile energy storage applications, compounds based on lithiums heavier cousin, sodium (Na) have recently started to receive a lot of attention. This is because sodium is one of the most abundant and cheap metals available on earth, making it a sustainable alternative. This proposed experiment aims to study a very recent sodium ion battery material called Prussian White that have displayed very promising performance in initial studies.
DOI: 10.5286/isis.e.rb1800031
title: Neutron techniques applied to the investigation of ancient commercial Books for Salviati Archive (XVI Century A.D.).

description: Salviati archive in Pisa has a huge collection, which spans several hundreds of years in history. The research team propose to investigate two commercial books using Neutron Diffraction and Prompt Gamma Activation Analysis technique. These neutron techniques will allow the phase, elemental/isotopic composition of a written hidden part of the books cover in a non-destructive and non-invasive way. The measurements will take place in INES beamline using a dedicated instrumentation installed by the proponent team.
DOI: 10.5286/isis.e.rb1810049
title: Why is Choline Arginate the Best Performing Bio-IL for Biomass Pretreatment?

description: The ionic liquid choline arginate [Ch][Arg] is more effective for coal pretreatment than other choline based amino acid ILs, but the underlying mechanism is unclear. Calculations to show that for gas phase R-OH[Arg][Ch], [Arg] adopts a closed (ring) conformation.The cation charge group associates closely with the anion charge centre, and the ring structure places the cation charge group is in close proximity to the hydrogen bond formed by the HBD and anion guanidine sp2 nitrogen. This leads to polarisation of the H-bond: the charge on partial negative atoms becomes more negative, and the partial positive charge of the proton increases, leading to strong H-bonds. In this work we will determine whether this gas phase conformation is present in pure liquid phase [Arg][Ch], in the presence of a model coal/biomass H-bond donor (guaiacol), and the effect of added water.
DOI: 10.5286/isis.e.rb1810085
title: Structure-performance relationships of chemical demulsifiers

description: The project is to understand fundamental structure-performance relationships of chemical demulsifiers in water-in-crude oil (w/o) systems. In particular, to understand how different polymers (demulsifiers) affect structural behaviour and stability of model well characterised w/o microemulsion systems. Studies of crude oil demulsifier performance in the literature are limited, and there are no examples of SANS being used for this purpose. SANS is the ideal technique to use, especially when employing contrast matching to highlight different domains, components and layers. This SANS proposal forms part of a PhD project fully-funded by Croda Europe Ltd.
DOI: 10.5286/isis.e.rb1810126
title: Investigating the structure of modular ionogels for catalysis, biocatalysis, and biosensing

description: Ionogels are a new class of soft matter that have only really become subject of detailed research in the past decade. As a result, much of the contemporary literature is still concerned with the synthesis and characterization of the ionogels. Current interest is in utilising the confined ionic liquids for their electrochemical properties, to create conducting flexible materials. However, there are currently limited investigations into their use as flexible supports for catalysts, biocatalysts, or as biosensing platforms. Here, we propose a series of experiments to investigate the structure of modular, functional ionogels. The aims of which will provide invaluable structural information on the materials and the functional components, providing feedback for the design of new materials for catalysis, biocatalysis, and biosensing.
DOI: 10.5286/isis.e.rb1810440
title: High temperature measurements of the spin wave dispersion in 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. We have recently solved the magnetic hamiltonian for Yttrium iron garnet, fitting the full magnon spectrum up to 110meV across many brillouin zones, including full monte-carlo simulation of the instrumental resolution of MAPS, finding that the magnetic interactions in YIG are richer and longer range than had been previously accounted for. Following a publication which predicts unusual behaviour of the high temperature magnon spectrum (with flatter modes broadening much more than strongly dispersive ones) and the upgrade of the MAPS spectrometer, we propose to measure and reproduce the magnon spectrum of YIG at 6, 150 and 300K, using new functionality being introduced into SpinW for simulating magnon spectra at high temperatures.
DOI: 10.5286/isis.e.rb1810584
title: Exploring the low energy excitations of the S=1 quasi-1D molecular system Mo3S7(dmit)3

description: The molecular magnetic system Mo3S7(dmit)3 is a semiconductor with a charge gap of around 100 K and no magnetic transition or spin freezing down to 2 K. In the crystal structure the molecules include closely coupled ligand triangles and these triangular units are arranged in hexagonal layers. Theoretical studies indicate that each of the molecular triangles has spin 1 and that the in-plane coupling between triangles is very weak compared to the inter-plane coupling.  The system can thus be viewed as a strong-rung three-leg spin ladder which is expected to behave as a symmetry-protected topological phase with a Haldane spin gap on the order of 1 K. muSR studies in longitudinal fields up to 2.4 T will be used to test this picture by observing the changes in the temperature dependent relaxation rate that are expected to take place when the Haldane gap is closed by the magnetic field.
DOI: 10.5286/isis.e.rb1810655
title: A µSR study on single crystals of the noncentrosymmetric superconductor La7Ni3.

description: Noncentrosymmetric La7Ni3 is one of the Th7Fe3 family of compounds. A lack of inversion symmetry in the Th7Fe3 crystallographic structure means that the superconducting members of this series may exhibit singlet-triplet mixing, time-reversal symmetry (TRS) breaking, as well as other fascinating unconventional superconducting properties. Zero-field muon spin relaxation measurements on polycrystalline samples of the La7Ir3 confirmed TRS breaking occurs below the superconducting transition. This exciting result result raises the possibility that the superconductivity in La7Ni3 may also exhibit unconventional behaviour. We therefore propose to study single crystals of La7Ni3 in order to investigate the anisotropy in the superconducting properties, look for the influence of magnetic fluctuations, and search for TRS breaking in this system.
DOI: 10.5286/isis.e.rb1810817
title: Structure and Dynamics of a New Class of Potassium-Corannulene Salts

description: Corannulene (C20H10) is a bowl-shaped molecule whose structure can be seen as a one third fragment of bukminsterfullerene. Recently a series of potassium-corannulene charge transfer salts have been synthesised which show great promise within the realms of superconductivity and hydrogen absorption. We seek to perform neutron vibrational spectroscopy as the necessary last piece of the puzzle (including X-ray diffraction and density functional theory) to obtain a full understanding of the structure, local dynamics and charge distribution. This knowledge is essential in order to progress our understanding of hydrogen storage mechanisms for this entire class of materials.
DOI: 10.5286/isis.e.rb1810819
title: Magnetic excitations in multiferroic hybrid perovskites

description: The novel electric, magnetic and multiferroic properties of the metal formate perovskites have resulted in substantial scientific attention over the past fifteen years. Their bulk ground-state magnetic properties have been reported, but their magnetic excitations are less well understood; yet understanding these will be vital to modelling and tuning these materials useful magnetic behaviour. We have previously measured the magnetic inelastic spectrum of two materials in this family that contain dimethylammonium ions. We now propose an INS study of the analogous methylammonium compounds. These data will be of interest in their own right, especially because one target material is a known multiferroic; but they will also enable us to directly demonstrate the effects of replacing the organic cation, helping to establish a general understanding of the whole familys magnetic properties.
DOI: 10.5281/zenodo.2621415
title: Event-QA: A Dataset for Event-Centric Question Answering over Knowledge Graphs

description: Event-QA dataset contains 300 semantic queries and the corresponding verbalisations for EventKG - a recently proposed event-centric knowledge graph containing over 970 thousand events.
DOI: 10.5286/isis.e.rb1710110
title: Characterization of the morphological and microstructural features of four South and Southeast Asian bronze statues of Rijksmuseum

description: Four sculptures from the Rijksmuseum South- and Southeast Asian collection are proposed for investigation by means of neutron diffraction to characterize composition and microstructure. The Rijksmuseum, in collaboration with CNR, is investigating the application of a sequence of non-destructive analyses to metal sculptures in order to gain information on their manufacturing and conservation status. Data gathered is expected to provide information on regional techniques and materials used by the artisans, thus supplementing art-historical assumptions, which are in many cases not supported by scientific evidence.
DOI: 10.5286/isis.e.rb1720094
title: Investigating Lead Halide Perovskite Solar cells

description: Lead Halide perovskite solar cells are the next generation of solar cells, likely to over take silicon and organic solar cells in applications within the next 5-10 years. Lead Halide perovskite materials also known as MALI have already achieved efficiencies up to over 20%, which is a factor four greater than organic semiconductor solar cells. MALI is also cheaper compared to the traditional inorganic semiconductors such as silicon, so are a real alternative. The main issues with MALI are its' lifetime, reliability and reproducibility. Due to the potential applications of these materials, less work has focused on the fundamental science behind them. Thus this study looks to use muons to investigate the dynamics within MALI, aiming to try and understand the material, so to help solve some of the issues holding back the its' commercialisation into solar cells.
DOI: 10.5286/isis.e.rb1720108
title: Investigating artificial multiferroic structures using polarised neutron reflectivity

description: Multiferroic systems have more than one functionality, i.e. ferromagnetism, ferroelectricity, ferroelasticity and ferrotoroidicity. In nature there are few materials that display multiferroic behaviour, thus research has focused on artificial multiferroic systems, such as piezoelectric (PE) substrate with magnetostrictive (FM) films grown on top. It has been demonstrated that applying an electric field to the PE substrate can change the FM magnetisation from the easy direction to the hard direction. Further work has found that using thin layers between the PE substrate and the FM film can enhance the effect. It was also found that using FeSiB (amorphous magnetic material) as the midlayer introduced two different remnant magnetisation states, depending on whether a positive or negative E-field was applied. This proposal looks to use polarised neutrons to determine why two states occur.
DOI: 10.5286/isis.e.rb1720129
title: Multilayering of Isostearic Methyl Ester Sulphonate at the Air-Aqueous Interface: Effect of Molecular Branching

description: Surfactants usually form a single layer of molecules at the surface of water. We have shown that under certain conditions more than one layer may form. in which case the system seems to become a powerful wetting agent (it will wet Teflon). A whole range of useful technological properties would follow from this, e.g. more effective detergency, and since the phenomenon seems to be associated with more charged ions such as calcium and aluminium, hard water would enhance detergency in contrast to the usual reduction. An added advantage would be to do this with renewable surfactants. The methyl ester sulphonates are renewables from palm oil and we have shown that the C14 methyl ester has a rich multilayer surface phase diagram with aluminium. The C18 (isostearate) is also renewable, it will be much more surface active, and its branched structure should bring extra variety to the multilayer
DOI: 10.5286/isis.e.rb1810131
title: Hydration of Guanosine, G-quartets and G-quadruplex

description: Guanosine (GMP) is the ideal brick for controlled self-assembly of biocompatible materials, as it has the special ability to self-associate in water to form G-quartets (G4), and four stranded structures, termed G-quadruplexes (G4n). The details of its interaction with the solvent are unknown. For this reason we propose to study on NIMROD the hydration of  GMP as a function of concentration in pure water and in KCl-water solutions. The experiment in water will be performed at two solute concentrations, in order to study the hydration of GMP monomers, at the lowest concentration,  and to monitor the formation of quartets and their hydration at the highest. A third experiment will be perform after addition of KCl to the solution, in order to stabilize the G-quadruplexes and investigate their hydration. This data will complement previous SAXS results on the same sample.
DOI: 10.5286/isis.e.rb1810240
title: Hydration structure of 5-phenyl tetrazolate in LCST ionic liquids

description: The interaction of water molecules with a model ammonium phenyltetrazolate ionic liquid will be studied to determine the dominant structures present as a function of water content and whether anion-anion clusters form with increasing temperature.  This will be a foundation to better understanding of LCST behaviour in ILs and this knowledge will be applied to develop new materials with controlled LCST properties for application as draw fluids for forward osmosis water purification and desalination.
DOI: 10.5286/isis.e.rb1810356
title: Understanding light-induced changes to the miscibility of polymer/fullerene systems

description: Polymer/fullerene blends represent the most common form of organic solar cell.  This proposal forms part of a wider effort in which our motivation is to complement solar cell optimisation strategies, with in-depth studies aimed at increasing the fundamental understanding of the materials science within polymer/fullerene thin films. This proposal focuses on device stability issues by looking at the interplay between (both temporary and permanent) light-induced chemical changes and miscibility in polymer/fullerene thin-films. We will investigate this by performing controlled (visible light) illumination experiments, followed by thermal annealing on model fullerene/polymer (polystyrene - PS) systems. Illumination and heating will be followed by specular reflectivity measurements to characterise composition profiles as a function of  illumination conditions and PS MW.