cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc21b98z
title: CCDC 1886730: Experimental Crystal Structure Determination

description: Related Article: Thomas Müntener, Fabienne Thommen, Daniel Joss, Jérémy Kottelat, Alessandro Prescimone, Daniel Häussinger|2019|Chem.Commun.|55|4715|doi:10.1039/C9CC00720B
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5286/isis.e.rb1320484
title: Neutron total scattering investigation of Pr2NiO4+d heated under O2 flow

description: This application is concerned with the defect chemistry and stability of Pr2NiO4+d, a highly disordered energy material whose crystal structure is still subject to controversy. This material exhibits high oxide¿ion conductivity and is largely investigated owing to its potential use as cathode in SOFC. A detailed analysis of neutron data collected on heating in the reactivity cell under O2 flow will allow monitoring the structural behavior (phase transition, evolution of the modulation, decomposition) in correlation with the oxygen defects. By considering both the time-averaged structure (Rietveld refinements) and total scattering (PDF-RMC modeling) we aim to tackle the structural issues to make reliable correlations with physical properties. We request Polaris, optimized for study of highly disordered systems by PDF.We request 4 days beam time for this study in SOFC operando conditions.
DOI: 10.5286/isis.e.rb1510044
title: Hydration of NMA

description: We propose to study the hydration of N-methylacetamide (NMA) at ambient conditions and at two concentrations, namely 1 NMA : 50 H2O and 1 NMA : 15 H2O, by applying the isotopic H/D substitution on SANDALS. The rational behind this experiment is twofold: - at the lowest concentration, we want to compare the hydration shell of the two otherwise identical methyl groups, attached to the carbonyl carbon and to the amide nitrogen atoms, respectively. ¿ at the highest concentration, we want to study the NMA association.
DOI: 10.5286/isis.e.rb1510046
title: Manipulating surface adsorption of SLES surfactants using temperature

description: Although surfactant detergency is well understood above 30 C, actions of surfactants below 30 C are not well established. In the era of energy saving and environment caring, we must understand how to optimise detergency in what are increasingly hostile environments. Existing surfactant mixing theories such as regular solution theory are not validated at low temperatures, and other factors such as being closer to the solubility limit of the surfactants, and perhaps proximate to phase boundaries also need to be taken into account. It is hence vital that industry is supported with both data and a thermodynamic description of the behaviour of detergent components at ambient and below ambient temperatures. This work proposes to study SLES adsorption against T, which will help establish how model surfactant mixtures behave below ambient T.
DOI: 10.5286/isis.e.rb1510218
title: Phase behaviour and dielectric phenomena in bismuth niobate energy storage materials

description: Bismuth niobate (BiNbO4) is widely used in multilayer RF and microwave components such as capacitors and chip layer capacitors. This compound exhibits two main structural forms (polymorphs) alpha and beta. Both alpha and beta phases are potential antiferroelectric (AFE) materials which may be used for energy storage. The alpha polymorph shows interesting dielectric properties with transitions to ferroelectric and paraelectric phases. We propose to study details of these dielectric phase transitions, with a view to understanding the nature of these very subtle transitions. Further heating BiNbO4 results in the appearance of two previously unknown polymorphs in this system, gamma above 1024C and delta above 1070C. We propose to analyse the structures of these two polymorphs with a view to establishing their relationship with the lower temperature alpha and beta phases.
DOI: 10.5286/isis.e.rb1510333
title: Surfactant Segregation in Plasticised PVA

description: PVA film is widely used as a non-toxic water soluble polymer.  This proposal relates to its use in unit dose detergent pouches where plasticised PVA film stores a concentrated mixture of surfactants.  We wish to understand the ageing and failure mechanisms of these films and in particular the extent to which small molecules within PVA film can migrate to the surface and modify the surface properties.  We propose to use neutron reflectometry to explore the surface properties of model PVA films containing surfactants and/or glycerol plasticisers.  Selective deuterium labelling of one or other component will be used to determine surface adsorption from within a PVA film and the influence of these components on a PVA/liquid interface.
DOI: 10.5286/isis.e.rb1510407
title: Lithium ion distribution in lithium-rich lithium manganese polyphosphate electrode glasses for lithium batteries

description: The present proposal seeks to establish the conductivity mechanism in a series of lithium manganese polyphosphate glasses rich in lithium for potential use in all solid state lithium ion batteries. Lithium ion distribution and the role of manganese will be investigated by a combination of neutron and X-ray scattering data analysis. Data will be analysed to reveal short range correlations and average coordination numbers. Key to establishing the conductivity mechanism is direct investigation of the Li-Li correlations. These will be examined by appropriate subtraction of data obtained from null-Li containing. Energy minimised structural models will be constructed for use as starting models for Reverse Monte Carlo fitting of the real space and reciprocal space data to reveal detail of the longer range correlations.
DOI: 10.5286/isis.e.rb1510417
title: Anelasticity in ODS MA956 steel during unloading in cyclic creep straining

description: Oxide dispersion-strengthened steels are still being regarded as suitable choices for components in advanced nuclear power plants. It is important, then, to study how permanent overall deformation (plastic strain) evolves along time, when the material is stressed (loaded) at high temperature and suddenly unloaded, simulating a condition of shut-down of a reactor due to maintenance, refuelling or emergency stop. The proposal aims at the investigation of plastic strain recovery in a steel whose microstructure has a strong preferential orientation (texture), in the period following the removal of applied stress.
DOI: 10.5286/isis.e.rb1510429
title: Nanostructure of reverse osmosis polymeric membrane for water filtration

description: Seawater desalination process with reverse osmosis membrane has been widely used to supply high quality water. Over the past decades, despite considerable performance improvements, our understanding of the interplay between membrane nanostructure and performance remains limited. Most RO membranes comprise a support polysulfone layer and a coating in highly cross-linked polyamide, which acts as active layer for the separation. The physical-chemical and structural characteristics of this active layer are thus critically important in controlling the membrane permeability as well as its selectivity. In here we propose to investigate the structure of PA active layer using NR at different stoichiometry and level of hydration to link molecular packing to transport properties.
DOI: 10.5286/isis.e.rb1510431
title: Residual Stress Measurement in Fibre Laser Beam Welded Aluminium Plates

description: Fibre Laser Beam Welding (FLBW) is a relatively new technology that has many advantages over other welding techniques. An understanding of the residual stress and microstructural effects of FLBW in Aluminium alloy 2024 is required before it can be implemented in  industrial applications, e.g. aircraft fuselage structures. FLBW Al2024 is highly beneficial and increases manufacturing efficiencies. The aim of this proposal is to measure the residual stress distribution in a butt welded and fillet welded stiffened plate of Al2024. The measurements will be used to develop and validate finite element models. The work is required to complete a PhD project studying the influence of weld process parameters on the properties of FLBW structures of Al 2024.
DOI: 10.5286/isis.e.rb1510495
title: Investigating variation of back stress in 316H during high temperature asymmetric cyclic loading - Part 1

description: Deformation in polycrystalline material is inhomogeneous. Our previous study using neutron diffraction has shown due to these inhomogeneities, during high temperature cyclic loading in power plant operations, internal stresses are generated in 316H stainless steel which opposes the applied external stress, termed as back stress. The concept of back stress and its effect on deformation of material during cyclic loading is widely accepted. In the proposed experiment, the link between the macroscopic back stress and microscopic intergranular stress will be investigated by simulating real life plant operation loading conditions (asymmetrical cyclic loading). The outcome of the experiment will contribute both to understanding and validating analytical model of back stress during cyclic loading and also to improving lifetime assessment code for the power plants of EDF energy.
DOI: 10.5286/isis.e.rb1520084
title: Effect of Build Strategies on the Development of Residual Stresses in  Laser Metal Deposited Ti-6Al-4V Aerospace Components

description: Laser metal deposition (LMD) is a layer-by-layer additive manufacturing process used to produce near-net shaped components in the aerospace industry, with complex geometries that cannot be made via conventional manufacturing. A specific concern for LMD parts is the relation between process parameters with residual stress development and the effect on mechanical performance. Residual stresses are key factors causing tearing, mismatch of build layers and cracking in LMD components, due to complex thermal cycling from numerous melting, cooling and re-heating. Geometric height, materials properties and laser scanning path strategies affect the shape and magnitude of the residual stress profiles in LMD parts. This proposal is based on altering the build strategies, utilising different LMD scanning paths to characterise the effects on residual stress development in three Ti-6Al-4V T-Walls.
DOI: 10.5286/isis.e.rb1610094
title: High pressure behaviour of ammonium carbonate monohydrate

description: A number of compounds crystallise in the NH3-H2O-CO2 ternary system, including ammonium carbonates and carbamates, these being closely related to the water-deficient compound urea. NH3, H2O and CO2 are abundant in interstellar and planetary ices so we expect carbonates and carbamates to occur in the interiors of icy planetary bodies.Our objective is to obtain high-pressure information on the structure and properties of ternary NH3-H2O-H2O compounds to provide the basis of accurate planetary interior models. The proposed experiment complements recent ab initio calculations that show extreme elastic anisotropy (specifically, negative linear compressibility).Here we propose to compress protonated single crystals of ammonium carbonate monohydrate using a TiZr gas cell on SXD, which we hope will confirm our DFT calculations and reveal the existence of any high-pressure polymorphs.
DOI: 10.5286/isis.e.rb1610258
title: Glycerol Carbonate

description: Glycerol carbonate has potential to become one of the most important sustainable chemical intermediates of the future. It has imprtant uses as a solvent, as a chemical, and as a route to enhancing the value of glycerol waste co-produced with biodiesel from vegetable oils. This experiment aims to determine the liquid structure and hydrogen-bonding present in liquid glycerol carbonate in order to understanding it's utility as a non-aqueous solvent.
DOI: 10.5286/isis.e.rb1610270
title: The Structure and Solvation of Ammonia Borane in THF

description: Ammonia borane (AB) is arguably the most promising hydrogen storage material for use in clean, green fuel applications. Simple heating of AB produces hydrogen that can be used to generate electricity with a fuel cell, the only byproduct being water. A current problem that needs to be solved before it can be widely adopted is in the regeneration of spent AB fuel back into AB. This requires more information as to the structure of AB in common solvents such as THF and ammonia, as these solvents will be key parts of the regeneration process. Neutron scattering is an ideal technique for the analysis of the structure of AB when it is dissolved in THF. It will provide data we cannot get elsewhere, as other techniques such as x-ray scattering do not provide much information on hydrogen.
DOI: 10.5286/isis.e.rb1610447
title: Controlling diblock co-polymer morphologies via selective solvent annealing - GISANS (cont.)

description: Diblock co-polymers consist of two polymer chains with different chemical properties tied together at a central linking block. The interactions between the two blocks result in a rich phase diagram of morphologies (micelles, fibrils, lamellae, hexagonal rollers). We are investigating the possibility of using this flexible morphological control to orientate inorganic nano-particles embedded in the polymer matrix. This technique could benefit applications where particle orientation is critical for a composite's function, e.g. in thin-film photovoltaic devices, where absorber particle orientation perpendicular to the substrate improves efficiency by eliminating grain boundaries which hinder the transport of charge carriers. In this project, we use morphological control by selective solvent vapour annealing using solvents that interact preferentially with one or the other block.
DOI: 10.5286/isis.e.rb1620224
title: The influence of welding process on deformation and fracture behaviour of offshore wind monopile structures

description: The proposal aims to investigate the influence of welding process on deformation and fracture behaviour of S355ML steel, which is of the type used for offshore renewable energy monopile structures. Internal stresses are known to have significant effects on materials mechanical properties, fatigue and fracture behaviour. Therefore to understand the evolution of intergranular stresses under tensile and compressive loading conditions, it is proposed to perform neutron diffraction measurements in-situ on loading of cross-weld test pieces at room temperature.  The results from this experiment will be used to account for the role of residual stresses on deformation, fatigue and fracture behaviour of thick-walled monopile foundations and will help to improve the design of offshore wind monopile structures.
DOI: 10.5286/isis.e.rb1620252
title: Spin-lattice relaxation in holmium-based high symmetry single-molecule magnets

description: The study of spin-lattice relaxation in mononuclear lanthanide complexes is justified by the potential applications of these so-called single-molecule magnets in quantum computing and spintronic devices. We have designed a new family of tetragonal lanthanide single-molecule magnets. The precise symmetry of the crystal field is tunable, and consequently the compounds come in high and "low" symmetry versions. Initial muSR measurements on the higher symmetry holmium derivative on EMU at ISIS indicate that tunnelling dominates the zero-field relaxation. Further studies are however needed to confirm this and unravel the processes governing the in-field relaxation in lieu of tunneling. muSR measurements on the lower symmetry derivative will shed further light on the zero-field dynamics, as the symmetry-lowering is associated with a change in the ground state tunnelling probability.
DOI: 10.5286/isis.e.rb1620280
title: Effect of electric field on paramagnetic state formation in molecular semiconductors

description: The effect of electric field on the diamagnetic and paramagetic muon spin rotation signals will be investigated for the organic molecular semiconductors NPB and TPBi . These materials find application as active layers in electronic devices such as the organic light emitting diode (OLED).  The proposed measurements will complement  a programme of low energy muon studies of active OLED devices recently begun at PSI in Switzerland. The key question to be addressed is whether the magnitude of internal electric field present near the heterojunction within the OLED is sufficently large to modify the balance of diamagnetic and paramagnetic states within the organic semiconductors.  If so then implanted muons can be shown to provide a valuable new method of mapping out the internal electric field profile within an active organic electronic device.
DOI: 10.5286/isis.e.rb1620283
title: Magnetic and structural transition in tetrahedrite Cu12Sb4S13

description: Tetrahedrites are minerals which consist largely of earth-abundant and environmentally-friendly elements (copper and sulfur). This family of materials is attracting much interest due to their potential for thermoelectric energy recovery. Tetrahedrites are one of the best p-type thermoelectric materials known to date, due to their extremely low thermal conductivity. It has been recently discovered that the parent tetrahedrite, Cu12Sb4S13, exhibits a metal-semiconductor transition at 85 K, in which the electrical resistivity increases by two orders of magnitude. This transition is accompanied by a marked anomaly in the magnetic susceptibility and a structural transition which leads to a reduction in symmetry from cubic to tetragonal. We seek to collect diffraction data as a function of temperature to investigate magnetic ordering and determine the structure of this material below 85 K.
DOI: 10.5286/isis.e.rb1620369
title: Dynamics of Polymer Rings

description: This proposal is part of our research efforts aimed at the understanding of the static and dynamic properties of cyclic polymers and their comparison to linear chains. Previous QENS experiments suggest similarity between the local dynamics of cyclic and linear poly(dimethylsiloxane)s (PDMSs), at relatively high molar mass values (ca. 10000). However, considerable differences have been seen by us for very small rings/linear chains. These appear to be consistent with other experimental observations but a systematic study is needed to confirm our results. Molar mass effects on local dynamics of rings have not been reported in the literature on this or other systems.
DOI: 10.5286/isis.e.rb1700032
title: Copy of: Interactions between Diatrizoic acid and water in pre-nucleation clusters

description: The formation of water containing crystal forms, so-called hydrates, is a real problem for the pharmaceutical industry. Hydrates show thermodynamically the lowest solubility in water and thus in bodily fluids, and can thus jeopardise the efficiency and safety of a medicine. We are investigating the aggregation of drug molecules with water in solution before crystallisation in order to evaluate the hypothesis that the more stable the resulting hydrate, the stronger the interaction in solution has to be. This work is mainly carried out by lab-based solid-state analytical methods and solution spectroscopy (FTIR and NMR). However, in order to validate our results we now propose to measure neutron total scattering of these solutions to obtain structural information. The chosen model compound is diatrizoic acid, which forms a very stable dihydrate from DMSO water mixtures.
DOI: 10.5286/isis.e.rb1710046
title: Magnetic ground state of Ni(III) S=1/2 square-lattice oxyhalides Sr2NiO3X (X = F, Cl)

description: Square-lattice antiferromagnetic oxides with spin S=1/2 provide the basis for many dramatic and interesting phenomena, include high temperature superconductivity observed in copper oxides. We have recently synthesized two new layered antiferromagnets Sr2NiO3X (X = F, Cl) in which S=1/2 is provided by Ni(III) ions. These have very different magnetic behaviour. The X=F compound  displays spin-glass features, while the X=Cl compound orders antiferromagnetically at TN ~ 40 K. We would like to determine the nature of the ground state order (X=Cl) and magnetic correlations (X=F) and understand why the two compounds behave differently. Our objectives are to isolate the magnetic diffraction peaks and diffuse scattering at low temperature, and to follow the temperature dependence through any ordering transitions.
DOI: 10.5286/isis.e.rb1710101
title: Effect of shear and charged polymers on cellulose microfibrils

description: Cellulose is an important natural material used in many industrial applications, such as food and medicine. Cellulose micro-fibrils (CMF) are produced from wood, plants, and bacteria, where the cellulose is present in a highly aggregated state. The de-agglomeration process involves high shear deformations and addition of adsorbing polymer as a stabilizer. The effect of these actions on the microstructure is a key to understanding the overall process of CMF formation as well as establishing a link between macroscopic properties and microstructure of these materials. The samples will be dispersed in D2O and we are expecting to see the amorphous cellulose shell of the micro-fibrils to be saturated by D2O, whereas the crystalline core of micro-fibrils will stay unchanged to create a high contrast. The SANS experiments will determine the effect of the process steps on the mesostructure.
DOI: 10.5286/isis.e.rb1710125
title: Competition of Chelating ligands and related additives on iron

description: In this experiment we aim to characterise the adsorption behaviour of PH01 (a possible chelating ligand, see Figure 1) and hexadecylamine on the surface of iron oxide from oil. These two materials represent two important classes of additives and we wish to clarify their adsorption behaviour and adsorbed layer structures, individually and in the binary system, particularly as they may adsorb synergistically. Using NR we can observe which species can remove the other from the surface, using selective deuteration. In addition, NR can provide information on the molecular orientation on the surface (flat or upright) and how much solvent the adsorbed layer(s) contains. We also aim to investigate how these two can complete with added ethanol. This work will be at ambient conditions, but, a future study would consider the behaviour at elevated temperature.
DOI: 10.5286/isis.e.rb1710314
title: Biskyrmion Magnetic Nanodomains in the MnNiGa single-crystalline Study by Small Angle Neutron Scattering

description: Magnetic skyrmions are topological vortex-like spin objects that were recently discovered in bulk chiral magnetic materials. Several months ago we discovered super stable magnetic biskyrmions (or skyrmion molecules) which is a new type of skyrmion formed by two bound skyrmions with oppositely magnetic helicities, in an extremely wide temperature range of 100 - 340 K in MnNiGa sample by in-situ real-space Lorentz transmission electron microscopy. Considering that the biskyrmion size is around 100 nm and its lattice ~ 400 nm, SANS is the ideal tool for studying its properties. We propose to perform SANS experiment in single-crystalline MnNiGa sample to characterize the expected biskyrmion sixfold lattice. Study the magnetic biskyrmions lattice kinetics as a function of magnetic field at different temperatures is essential to understand the topological properties of biskyrmion.
DOI: 10.5286/isis.e.rb1710396
title: Negatively Charged Muons as an Elemental Probe Depth Profiling of the Elemental Composition in cast Bronze/Brass Renaissance Statuettes.

description: The use of negative muons in composition depth profiling will be tested on 4 Renaissance statutes  in order to determine their alloy composition, changes in alloy composition as function of depth in the cast. Also probing the chemical composition of the mould material in closed object will be investigated. We request 4 days beam time on CHRONUS for this study.