cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1610293
title: The Structure and Solvation of Ammonia Borane in Ammonia

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 ammonia. 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.rb1610330
title: Interactions between Diatrizoic acid and water in pre-nucleation clusters

description: Crystal polymorphism poses a severe problem for the pharmaceutical industry as it can induce significant changes in the physico-chemical characteristics of the material. This can render a medicine toxic (increased chemical decomposition) or inefficient (lowered solubility). In order to elucidate the factors leading to polymorphism, we propose to continue our investigation into the model substance metha-hydroxybenzoic acid. It is bimorphic with the crystal forms crystallising from different solvents (methanol and acetonitrile). Recent results show that the less stable polymorph can be stabilised by water content of the mother liquor. We would like to measure the compound in methanol solutions (crystallisation of stable polymorph) with two different water concentrations. Measurement on SANDALS will enable us to model the liquid structure and investigate the solute interactions with water.
DOI: 10.5286/isis.e.rb1620000
title: The icy-moon analogue of MgSiO3-perovskite: MgSO4.9H2O  a high-pressure study

description: Mg-sulfate 11-hydrate (meridianiite) is decomposed by pressure to form Mg-sulfate 9-hydrate + ice, a process that will occur in the mantles of large icy planetary bodies and have the same impact as olivine's decomposition to Mg-silicate perovskite + MgO in the Earth's mantle.It is necessary for accurate modelling of planetary interiors to determine the high-pressure behaviour of Mg-sulfate 9-hydrate, which includes measurement of its incompressibility (K), as well as the pressure and temperature dependence of K, and characterisation of any phase changes. Some sparse and low-quality data already obtained, combined with DFT calculations, indicate a bulk elastic softening above 1 GPa that may indicate a further phase transition or dehydration. I propose to carry out a gas-cell study on OSIRIS (0-550 MPa, 100-240 K) and a Paris-Edinburgh cell study on PEARL (0-5 GPa, 100-380 K).
DOI: 10.5286/isis.e.rb1620160
title: Understanding Structure-Direction of Organic Molecules in Zeolite Synthesis through Mobility of Template Molecules

description: The mobility of zeolite structure directing agent (SDA) 1,2,3-triethylimidazolium (TEI) when still confined in zeolites MFI and STF after synthesis will be measured using quasielastic neutron scattering (QENS).  The efficiency of such molecules to template zeolite frameworks is strongly dependent on the non-bonding interactions between the SDA and the zeolite, not studied in detail previously. The proposal aims is to measure the strength of TEI interactions with two very different frameworks it is employed to template. Its rotational mobility/chain flexibility in MFI (a network of intersected channels) and STF (more spherical shaped cages) will be studied. Recent NMR measurements and MD simulations show more conformational mobility of TEI in the STF framework. We aim therefore to complement these studies with QENS data quantifying thermal barriers to motion, and rotational information.
DOI: 10.5286/isis.e.rb1620348
title: MuSR detection of optically-injected spin-polarized electrons in Silicon

description: Silicon is currently the base of all modern electronics and advanced computing. One route to future advanced computing called spintronics exploits the energy saving and quantum information encoding possible in the spin, rather than the charge of the electron. Silicon spintronics research has been impeded by the generally accepted absence of a means to optically inject spin-polarized electrons due to its indirect bandgap. We recently observed it is possible to inject spin-polarized electrons and detect these spin-polarized electrons using the difference in how they interact with spin-polarized muons. In the proposed research we hope to understand the detailed microscopic mechanism for the muon sensitivity to spin-polarized electrons and to quantify what fraction of optically-injected electrons are spin-polarized. The larger the fraction the more impact it will have on Silicon spintronics.
DOI: 10.5286/isis.e.rb1620386
title: Solubilisation in Zwitterionic Micelles: Effect of Structure

description: The project aims to probe the relationship between surfactant structure, the micelles formed in solution, and the type of drug molecules that the micelles solubilise. Once obtained this understanding should allow the rational design of novel surfactant molecules to form micelles in which the drug loading is optimized. In the present study a series of structurally related steroidal drug molecules, differing only in the extent of their polarity, namely 4-cholesten-3-one and adrenosterone will be solubilised in 3 types of zwitterionic micelles formed by C12 tailed surfactants. The results of the study will be complemented by molecular dynamic simulations of the drug in the surfactant micelles using the aggregation number obtained from SANS. The results of the study are essential to aiding the rational design and selection of surfactant micelles to optimise drug solubilisation.
DOI: 10.5286/isis.e.rb1700018
title: Reorientational dynamics in a low-dimensional glass

description: Most of the features exhibited by canonical glass-formers can also be found in systems with a high-degree of translational order. In addition to the well-known orientationally disordered phases (plastic phases) in which translational order remains while the orientation of the molecules is lost, given rise to the glassy crystals, some low-temperature ordered phases have recently appeared to display the key features of glasses. Examples as the monoclinic low temperature phases of CBrnCl4-n molecules (n= 0, 1, 2) or the low-temperature phases of some adamantane derivatives, have recently emerged. In these cases disorder originates from the different occupancies of some atoms in different sites. Here we propose to carry out a neutron study on the dynamic processes taking place  in 1-F-adamantane (C10H15F) recently evidenced by dielectric spectroscopy.
DOI: 10.5286/isis.e.rb1700090
title: Investigation of magnetic ordering in a new spin liquid candidate

description: PbCuTe2O6 consists of a 3-dimensional arrangement of spin-1/2 Cu2+ ions coupled by 3 interactions. The 1st neighbor interaction couples Cu2+ into isolated triangles, 2nd nearest neighbors form a highly frustrated hyperkagome lattice and the 3rd neighbor interaction couples them into antiferromagnetic chains. Muon spin relaxation and neutron spectroscopy suggest that spin dynamics persist down to 20mK without any indication of static magnetic order making it a potential candidate for spin liquid ground state. However, there is no concrete evidence for the absence of magnetic Bragg peaks in the system which is characteristic to the spin liquid state. Therefore, we wish to measure diffraction patterns of PbCuTe2O6 to confirm the spin liquid ground state and to investigate short range correlations as a function of temperature. Hence, we request two days of beamtime on WISH diffractometer.
DOI: 10.5286/isis.e.rb1710470
title: The Interaction of Small Cationic Amphiphillic Antimicrobial Proteins with Free Floating Model of the Gram Negative Bacterial Outer membrane

description: Protein-membranes interactions are fundamentally important to biological function. We have developed advanced models of the Gram negative bacterial outer membrane and have examined the interaction of a1-Purothionin (Pth) with these models under different conditions to structurally probe the mode in which cationic amphiphilic proteins such as thionins and defensins interact with bacterial membranes to exert their antimicrobial activity. Results to date reveal that the interaction of  a1-Pth with the bilayer tails appears to be mediated by bilayer defects. However, the lack of a mobile inner bilayer leaflet in the silicon supported bilayers studied maybe hampering the proteins interaction. Therefore here, we plan to examine the interaction of a1-Pth with free floating asymmetric models of the Gram negative bacterial outer membrane to gain further  structural insights into h
DOI: 10.5286/isis.e.rb1810229
title: Protein Adsorption at the PDMS Oil/Water Interface

description: Neutron reflection has been successfully used to measure the conformation of proteins adsorbed at the oil/water interface. However, in several such experiments, hexadecane has been used as an oil substrate for cost and practicality reasons. Polydimethylsiloxane (PDMS) is widely used for medical applications in which protein adsorption is a key factor, such as drug storage and delivery. This experiment will examine whether hexadecane is a useful model substrate for PDMS, and thus whether it is suitable for future practical protein adsorption investigations. The adsorption of two proteins, bovine serum albumin, and the monoclonal antibody COE-3, will be investigated to determine if their behaviour is similar at both interfaces, and thus whether the hexadecane/water interface is a useful analogue for the PDMS/water interface.
DOI: 10.5286/isis.e.rb1810591
title: QENS OF HUMAN HAIR: EVALUATION OF WATER DYNAMICS IN HAIR SAMPLES SUBJECTED TO DIFFERENT COSMETIC TREATMENTS

description: Human hair has been studied by x-ray diffraction and electron microscopy for many years, however a complete picture of its structure is still missing. Hair is a weakly scattering, disordered, and heterogeneous system. The use of thermal analysis, particularly DSC, for characterising damage and proposed repair of human hair is widely used by hair care scientists. However, even if  DCS is a valuable tool to look for changes in both hair structure and the environment surrounding the water present in its structure,  additional measurements are need to understand the structural changes caused by external effects. Therefore, with this proposal we aim not only  to open new perspectives in the advance of innovative products for hair repair, but also textend the use of quasi-elastic neutron scattering to unravel the properties structures of poorly ordered/multi-phase systems.
DOI: 10.5286/isis.e.rb1810597
title: Large scale structure size determination in graphene oxide nanocomposites

description: Nanocomposites are prevalent in many industrial applications. The use of graphene in inexpensive materials such as polymers can have significant modifications to the polymer properties. Key to making these materials is controlling the distribution of the material and this can change with concentration and fabrication methods. In this work we propose to measure the distribution of graphene oxide sheets in two different polymers. The use of the newly commissioned spin-echo small angle neutron scattering (SESANS) technique will be employed to measure the graphene oxide sheet size and distribution. This will be over the whole sample unlike microscopy which is both challenging and only sees a small fraction of the aggregates and may not be representative of the average and secondly this allows us to access buried structures which cannot be seen by microscopy.
DOI: 10.5286/isis.e.rb1810634
title: Photooxidation of Secondary Atmospheric Aerosol from photo generated Toluene

description: Oxidation of urban aromatic atmospheric aerosol can produce cloud condensation nuclei capable of changing the reflectivity and lifetime of clouds. The oxidation of organic film on atmospheric aqueous particles may activate  into cloud droplets. To assess the atmospheric importance the chemical lifetime of the organic material to a common atmospheric oxidant (OH radical) must be measured and compared to deposition lifetime of the aerosol (4-10 days). The chemical lifetime will be assessed by measuring the rate of oxidation of a monolayer sourced from photo-oxidation chamber experiments with deuterated toluene (a petrochemical atmospheric pollutant), using neutron reflection and first order kinetics. The generation of deuterated secondary organic aerosol matter in photochemical chamber is novel and comparable to other atmospheric chamber studies. Preliminary studies show great viability.
DOI: 10.5286/isis.e.rb1810646
title: Investigating the diffusion of liquids within the metal-organic framework Cu3(BTC)2

description: The properties of liquids confined in molecular organic framework structure Cu3(BTC)2 will be studied by quasi-elastic neutron scattering. Cu3(BTC)2 will be synthesised using deuterated reagents to limit scattering from the framework. Alongside the data previously acquired using quasi-elastic neutron scattering of the pure liquids, this experiment will provide vital diffusion data on the restricted movements of the sorbates in this new material; one that has proven interesting to the fields of catalysis, gas-storage and separations. This study is complementary to ongoing total neutron scattering experiments studying liquids confined in catalysts and catalytic supports, which aims to deepen the understanding of liquid phase heterogeneous catalysis.
DOI: 10.5286/isis.e.rb1810783
title: ToF ND investigation of Medieval double-edged swords

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 more slender blade geometry, moving the centre of mass closer to the hilt. In collaboration with the Deutsches Klingen-Museum, the LVR-Landes Museum Bonn, the Royal Armouries, and Mr H. Cole MBE (archaeo-blacksmith), we propose to study a group of 4 Medieval double-edged swords and a replica of Solingen sword to obtain information on their manufacture method and composition. We intend to undertake a comprehensive non-destructive study of the aforementioned samples using neutron tomography, transmission spectroscopy, TOF-ND, neutron strain scanning, and negative muon implantation.
DOI: 10.5286/isis.e.rb1810846
title: Probing time-reversal symmetry breaking superconductivity in non-centrosymmetric SrAuSi3

description: SrAuSi3 crystallizes in a BaNiSn3-type structure which has no inversion symmetry in real space and also a superconductor with a Tc of 1.54 K. SrAuSi3 includes Au as a principal constituent element, which is expected to favour strong spin-orbit coupling due to its heavy mass. The missing inversion symmetry along with strong spin-orbit coupling makes this material an ideal candidate to study for TRS breaking superconductivity. Here we propose to search for time-reversal symmetry breaking fields in this material by ZF-µSR measurements in a temperature range from 50 mK  2.0 K. We ask for one day of MUSR beamtime to complete this proposal.
DOI: 10.5286/isis.e.rb1810850
title: Temperature dependence of the hydrogen dynamics in an Iridium-hydride complex

description: Transition metal hydrides are critically involved in many stoichiometric and catalytic organometallic reactions, such as hydrogenation. In these reactions a crucial step is the coordination of an intact H2 molecule to the metal centre and the ligand dynamics of the resulting coordination compound.  We propose to investigate the temperature dependence of the Anisotropic Displacement Parameters obtained from multi-temperature single-crystal neutron diffraction on the octahedral complex trans-(P iPr3)2IrIH2(H2), in order to get valuable insight on the motion of the hydrogen atoms attached to the metal and consequently on the nature of the H/H2 exchange process and the H2 absorption/desorption process.
DOI: 10.5286/isis.e.rb1900003
title: Energy dependence of the quais_ferromagnetic fluctuations in the superconductor Sr2RuO4

description: Sr2RuO4 is a superconductor with a layered perovskite structure. It is isostructural with the high-Tc cuprate superconductor La2-xSrxCuO4; however, the superconductivity in Sr2RuO4 develops from a well-defined Fermi liquid phase at a temperature Tc = 1.5 K. We have recently performed an experiment on LET and discovered significant magnetic scattering at low-q above Tc at 4 K, which is highly structured and consistent with our detailed first principles calculation of the spin-susceptibility. With the use of a CASTEP calculation of the phonon cross-section, we have shown that we can accurately subtract the low-q signal due to the phonons using data at high temperature - something which has hindered previous unpolarized neutron scattering experiments. Here we request time on MERLIN to obtain data at higher energies to complete our dataset and allow us to finish an important paper.
DOI: 10.5286/isis.e.rb1610008
title: Effect of the welding speed on the residual stress distribution in the AA7050 stationary shoulder friction stir welding

description: Stationary-shoulder friction stir welding (SSFSW) is a relatively new solid-state joining technique which particularly attractive for alloys which are difficult to join via fusion welding. SSFSW creates a superior joint as compared to a standard fusion weld owed to the diminished levels of heat delivered to the workpiece. Due to the relative novelty of the process, the development of residual stress coupled with welding speed is relatively unknown, particularly in the normal and transverse direction of the weld.A key parameter related to the development of residual stress in this process is welding speed. It is proposed to measure 3 plates processed with different speeds and associated d0 specimens, with measurements placed across the width of the weld-affected zone. This will permit the correlation residual stress development with this parameter.
DOI: 10.5286/isis.e.rb1610072
title: Establishing the local environment of O/F in perovskite based oxide fluorides

description: There is widespread interest in perovskite materials, with work traditionally focusing on simple oxide systems. In recent years, however, there has been growing interest in the synthesis, structural and property characterisation of mixed anion perovskites, e.g. oxide fluoride systems. A key problem is establishing the nature of any oxygen/fluorine ordering. In this proposal, we will acquire quality pair distribution function (PDF) data on a range of perovskite iron oxide fluorides with different F contents, with a view to establishing information on any local ordering.
DOI: 10.5286/isis.e.rb1610128
title: Validation of the asymmetric cut in the contour method.

description: The Contour method is a powerful residual stress measurement method, that is still under development. A limitation of the technique is that the component must be cut into two mirror-symmetric parts. A new approach is being developed at the Open University allowing arbitrary cuts giving asymmetric cut parts (and stress fields). Residual stress measurements on a laser welded plate using Engin-X are proposed to validate the newly developed contour method and demonstrate its ability to deal with large shear stresses.
DOI: 10.5286/isis.e.rb1610224
title: Elucidating molecular mechanism of membrane disruption by designed α-helix peptides with antitumor and antibacterial properties

description: We have previously shown that peptides such as G(IIKK)4I-NH2 (G4) can kill bacteria and inhibit cancer cell growth whilst remaining benign to mammalian host cells. We have also demonstrated using Langmuir trough measurements that these peptides can selectively respond to different membrane types and that charge interaction is a crucial factor . Here we propose to use neutron reflection to study how these peptide interact with lipid monolayers under different surface pressures. As peptide binding follows a dynamic process over a period of 30-60 min during which the surface pressure rises steadily, we will plan measurements under different contrasts with a carefully select set of pressure and time windows.
DOI: 10.5286/isis.e.rb1610238
title: In Situ Study of Deformation and Fracture of Nuclear Graphite at High Temperatures

description: The material to be studied is nuclear graphite used in the core of operating Advanced Gas-cooled Reactors (AGRs) in the UK. It is a non-replaceable component and therefore life-limiting. Understanding the deformation and fracture of the graphite, especially at high temperatures that are relevant to service, will help to maintain safe generation of energy to keep the UK's lights on. We propose to deform graphite samples at high temperature (up to 900degC), and measure the lattice spacing change in the material using neutron diffraction. This change of the lattice space will be compared with the bulk deformation and this will provide precious insight to the understanding of its high temperature behaviour. This is the first attempt to investigate nuclear graphite using neutron diffraction at high temperature; the outcome will provide strong basis for forward structural integrity prediction.
DOI: 10.5286/isis.e.rb1610407
title: Imaging the elastic strain distribution in a coarse grain Ni-based superalloy using Bragg edge neutron transmission

description: RS5 is a nickel-based superalloy used in the manufacture of large cast jet engine components. Scatter observed in fatigue test results makes it difficult for the aerospace industry to determine the fatigue life of such components. Once validated, crystal plasticity finite element modelling (CPFEM) is a powerful technique that can be used to predict this scatter. We aim to use Bragg edge neutron transmission to image the changes in elastic strain distribution of different test samples under two different loading conditions.  These experiments will provide grain scale elastic strain measurements that will be used for the validation and development of a CPFE model. This will be an important first step towards models that can account for the scatter in fatigue tests of these important materials, opening doors for the application of CPFEM to the prediction of fatigue life.
DOI: 10.5286/isis.e.rb1610462
title: Building a comprehensive understanding of cation ordering in the commercial cathode material LiNi0.5Mn1.5O4

description: The objective of the proposed experiment is to develop an understanding of the Li/Ni/Mn ordering in a commercially relevant lithium ion battery positive electrode, LiNi0.5Mn1.5O4. The two LiNi0.5Mn1.5O4 phases, ordered and disordered, have been attributed to different electrochemical cycling behaviours in this material. Thus, identifying the presence of either phase over the entire life cycle of LiNi0.5Mn1.5O4, from synthesis to extended battery use and eventual battery failure, will provide vital insight to how the structure influences the battery behaviour. This information will be used to tailor the structure of the synthesised material to provide the desired electrochemical properties for potential commercial applications.