cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1710166
title: Investigating the mechanisms for the in situ growth of metal oxide nanoparticles within a polyelectrolyte membrane

description: Composites materials that combine the flexibility and mechanical robustness offered by polymers with the functionality displayed by metal oxide nanoparticles offer new insight into the development of next generation products. The outcome of which will influence the fields of catalysis, energy storage and optoelectronics, just to name a few.  Herein, we investigate a novel route to incorporate metal oxide nanoparticles into a polymer membrane by an in situ growth procedure that allows one to tailor the dimensions and characteristics of the inorganic phase. Metal oxide nanoparticles are grown directly within the polymer membrane that contains an array of voids that serve as 'nano reaction vessels'. We aim to determine the mechanisms responsible for the growth of the nanoparticles within these voids, and investigate the interplay between nanopartilce growth and changes in the host polymer.
DOI: 10.5286/isis.e.rb1710298
title: Investigating the diffusion component of the phenyacetylene hydrogenation reaction in Pd/TiO2

description: Liquid phase heterogeneous catalysis makes up one the largest proportions of chemical industry. The catalysed phenyacetelene hydrogenation reaction is of great interest as it is used the the production of styrene which is an important chemical in the polymer industry. The activity and selectivity of the heterogeneous reaction is in many ways influenced by the diffusion processes that occur within the catalyst to and from the active site. Mesoporous titania possess regular well defined pores through which the dynamics of the industrially relevant sorbates can be measured. It is hoped that the dynamics that can be measured in this proposal will lead to further understanding of liquid phase heterogeneous catalysis.
DOI: 10.5286/isis.e.rb1710364
title: Controlling the morphology of bulk heterojunction (BHJ) films using mixtures of additives: a SANS study.

description: Through a combination of small angle neutron scattering, ion-beam analysis and ellipsometry we have recently demonstrated 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 BHJs, namely through the use of mixtures of additives possessing different affinities towards the polymer and the fullerene which will allow us to tune the affinity of the additive mixture to the polymer and fullerene and therefore to tune and optimize the corresponding morphology and PCE - a strategy we propose to explore on this proposal.
DOI: 10.5286/isis.e.rb1710374
title: Low Energy Spin-Orbit Transitions in CoV2O7:

description: Co based oxide materials have been found to display magnetic field induced plateaus in the magnetisation.  We have recently carried out a systematic study of the Co-V-O phase diagram and have found a series of cascading plateaus in CoV2O6.  In this study, we propose to complete a study of the fluctuations in CoV2O7 which has some structural and dynamic similarities to CoV2O6.  We will measure a low-energy excitation measured on MARI as a function of temperature to complete our study of this system.  We anticipate that his will form the basis of future single crystal work.
DOI: 10.5286/isis.e.rb1710499
title: Unveiling phonons in a prototype molecular quantum bit

description: The two main pillars of the current research in molecular magnetism are the possibilities of exploiting molecules as classical bits in high-density magnetic memories or as qubits in quantum information processing (QIP) applications. Spin-phonon interactions are the main cause of magnetic relaxation in these molecules. However, phonons dispersion in molecular magnets have not been directly investigated yet. Here we propose to study a prototypical vanadyl complex, as vanadyl molecules are currently emerging as archetypes of a new generation of molecular qubits with long coherence times even at high temperatures. We propose to use the LET and MERLIN time of flight spectrometers to directly measure the phonon dispersions of the vanadyl complex to gain a deep understanding of the role of phonons in magnetic relaxation and dechoerence.
DOI: 10.5286/isis.e.rb1720016
title: Influence of nanoparticle size and morphology on the relative proportions of different hydride phases in technical catalysts

description: Palladium is able to dissociative absorb large quantities of hydrogen, reversibly. However, the formation and relative proportion of different phases of palladium hydride, and the width of the two-phase plateau pressure region of the H/Pd-sorption isotherms varies as a function of primary particle size down to the nanoscale. Different hydride phases have different impact on activity and selectivity in hydrogenation reactions and are related to the nanomorphology of the supported precious metal particles. These technical important properties are still not sufficiently revealed. We propose inelastic neutron scattering experiments to determine the ratio of different hydride phases of Pd in technical catalysts of realistic precious metal content and varying particle size and hydrogen loadings under in situ conditions and to compare the behaviour with a Pt catalyst with H in surface sites.
DOI: 10.5286/isis.e.rb1720161
title: A µSR study of the noncentrosymmetric superconductor La7Pd3 and the centrosymmetric superconductor La7Ru3

description: In superconductors, the inversion symmetry of the crystallographic structure plays a central role in the formation of the Cooper pairs. The intermetallic compounds La7Pd3 and La7Ru3 are noncentrosymmetric (NCS) and centrosymmetric (CS), respectively. We propose to study the superconducting properties of La7Pd3 and La7Ru3 using muons as a microscopic probe to determine the temperature dependence of penetration depth and the superfluid density, investigate the physics of the vortex state, and search for time reversal symmetry breaking (TRSB). This investigation of two members of the Th7Fe3 family of materials is particularly interesting and timely, as we have recently found TRSB in the related NCS superconductor La7Ir3. By comparing the NCS (La7Pd3) and CS (La7Ru3) cases, we will be able to investigate further the role inversion symmetry plays in controlling the physics of these systems.
DOI: 10.5286/isis.e.rb1720196
title: Local structure and oxygen nonstoichiometry in the cubic Ba0.5Sr0.5Co0.8Fe0.2O3-d perovskite: Total scattering study

description: Oxygen nonstoichiometry (d) of perovskite-type Ba0.5Sr0.5Co0.8Fe0.2O3-d (BSCF) was recently studied by combination of TGA, coulometric titration and neutron diffraction (ND). Analysis of the results revealed that the standard Rietveld refinement of ND data yielded strongly overestimated d values compared to other methods. Uncertainty of oxygen content from ND data was attributed to a strong diffuse scattering (ignored in Bragg diffraction refinement) leading to underestimated oxygen occupancy. A possible way to overcome the limitation of diffraction method is to use the total scattering approach, which is sensitive to local structure and accounts for the diffuse component. In the proposed experiment, we would like to collect ND patterns for BSCF, above the transition to paramagnetic phase, up to high momentum transfer sufficient to extract the accurate pair distribution function (PDF).
DOI: 10.5286/isis.e.rb1720225
title: Adsorption of Therapeutic Monoclonal Antibodies at the Air/liquid Interface by NR

description: The air/water interface works as the simplest model for screening protein adsorption. Many previous studies have been made to examine protein adsorption at this interface. However, relatively few studies have been made using neutron reflection, but yet it is the only technique that can reveal the adsorbed amount and layer thickness from which information about conformational orientation, volume fraction, deformation and possible unfolding could be inferred. It is thus the best technique to help understand why adsorption could lead to structural damage thereby undermining bioactivity. In this work, we propose to follow the dynamic adsorption of 3 model antibodies with controlled sequential modifications. The data will help us understand how sequential modifications affect the dynamic packing of the surface layers and the subsequent implications to structural instability.
DOI: 10.5286/isis.e.rb1720420
title: Surfactant Modified Salivary Pellicles

description: Salivary films are (mostly) proteinaceous nm-thick films that form on any type of surface upon exposure to saliva. The role of the pellicle is manifold. Among its functions, hydration of the underlying tissues is often listed. Indeed, the hydration of salivary films was recently proved by a neutron reflectometry study by the applicants. This proposal focuses on the interaction between salivary films and surfactants used in oral health products. The use these compounds has been related to the occurrence of mucosal damage in the oral cavity. Thus, it is of high interest to identify and use surfactants with the lower adverse effects. In this context, we intend to use neutron reflectometry to study how surfactants of different ionic character interact with salivary films and influence their hydration and, therefore, their protection of oral mucosa.
DOI: 10.5286/isis.e.rb1720432
title: Testing the Validity of Models to Describe the Protein Dynamics from EFWS data

description: Zaccai et al. proposed to build up a neutron Dynamics Data Bank which would be populated with dynamical data of biological macromolecules measured with different techniques, neutron scattering, MD simulations and NMR. The aim is to find trends towards a global picture of the dynamics of biomolecules. However, there still exist large gaps between simulations and experiments, but also questions about how to systematically analyse the scattering data to be compared with simulations. We have chosen a simple protein, alpha-lactalbumin, to test the validity of several models when fitting elastic fixed window scan data to obtain mean square displacements, as a function of hydration and as a function of Ca additive. Fits to initial data from three spectrometers of varying resolution have surfaced some issues one of which is the need for low Q data, for which we are missing data.
DOI: 10.5286/isis.e.rb1761008
title: Gold and Silver fire gilding of copper/bronze objects

description: By means of the NRCA signal generated by objects on the INES beam line we intend to quantify the amount of gold and silver applied on the surface of art objects. Replica samples with know amounts of silver and gold produced via fire gilding or electroplating and gold leave applications will be characterised and compared with art and archaeological objects.
DOI: 10.5286/isis.e.rb1800042
title: Ion diffusion in sulfide solid electrolytes detected by muon spin rotation/relaxation

description: An all solid state lithium ion battery (SSLIB) has an advantage in electrical capacity compared to the popular lithium ion battery (LIB) using a liquid electrolyte. However, a rapid charge/discharge performance is rather lower than popular LIB. Recently, sulfide based materials have been proved to be suitable for SSLIB due to its high Li ion conductivity. Although the Li ion conductivity is strongly depends on the crystal state (crystal or glass), the detail is unknown. We have been performed muSR experiments for the oxide based battery materials, and revealed that the diffusion coefficients obtained by muSR are strongly depends on the crystal structure and compositions.Therefore, we will apply muSR technique to the sulfide based battery materials to know the difference of the Li ion diffusive behavior by crystal state.
DOI: 10.5286/isis.e.rb1300023
title: The role of water in homogeneous catalytic processes mediated by water soluble Ruthenium complexes

description: A large number of chemicals are currently obtained by catalytic synthetic processes, but usually in most of these processes the catalyst remains in the reaction medium during the whole cycle. The catalyst cannot be easily recycled and the products are usually contaminated by metal contaminants, with economic and environmental consequences. Hydrosoluble catalysts provide an attractive solution to these issues. The water soluble complex [RuCpCl(PTA)2] was found to be an excellent and versatile catalyst. Its reaction mechanisms have been studied in detail, but traditional experimental techniques (e.g. NMR, IR, UV) do not provide sufficient information on how water participates in the process. Neutron diffraction in the 0.1-50 Å-1 range offers a unique insight in this aspect. We propose to measure the [RuClCp(PTA)2] compound in water at two concentrations.
DOI: 10.5286/isis.e.rb1510310
title: Investigating the Persistence of the Valence Bond Glass State in Ba2-xSrxLuMoO6

description: As part of a project to develop new electronic materials based on the coupling of electronic and structural properties in new perovskites we have been investigating the properties of Mo containing double perovskites. Previously we have investigated the cubic double perovskite Ba2LuMoO6, which is a rare example of a valence bond glass. We propose to investigate the persistence of this phase with structural distortion to a monoclinic phase by Sr substitution on the A site. The proposed muSR experiment will enable us to characterise the magnetic behaviour in key samples across the solid solution and hence investigate the sensitivity of the valence bond glass state to structural distortion.
DOI: 10.5286/isis.e.rb1510373
title: Studies of the new S=1/2 triangular lattice spin liquid kappa-ET2Ag2(CN)3 (CHRONUS)

description: A new member of the class of S=1/2 triangular lattice quantum spin liquids will be studied with muons. It is obtained by replacing Cu with Ag in the original compound (ET)2Cu2(CN)3. A systematic set of studies in ZF, TF and LF will be carried out from 300 mK upwards on the  CHRONUS instrument to complement lower temperature data being taken on MUSR and allow close comparison to be made with the Cu system and with a number of other triangular lattice spin liquids that were previously studied or are currently under study.
DOI: 10.5286/isis.e.rb1510408
title: Studying the phase diagram of Ba2-xSrxRuO4 by muSR

description: Sr2RuO4 is an unconventional superconductor below ~1.5 K while its sister compound Ca2RuO4 is a Mott insulator and antiferromagnetic below ~110 K. The rich phenomena in the Ca2-xSrxRuO4 have attracted much attention and a recent muSR study shows a new magnetic phase diagram of Ca2-xSrxRuO4 with an undiscovered spin glass state in the Sr-rich regime. While Ca2-xSrxRuO4 is quite well studied, the phase diagram of Ba2-xSrxRuO4 is yet unknown up to date. We have successfully grown single crystal of Ba0.4Sr1.6RuO4. Magnetic susceptibility and preliminary neutron scattering reveal possible magnetic ordering below ~ 10 K. However, the nature of the magnetism is still unclear. The magnetic moment of Ru4+ ion is very small, ~0.01 bohr magneton at 5 T, we therefore propose to perform muSR experiments on four Ba2-xSrxRuO4 (x = 1.6, 1.7, 1.8 and 1.9) samples to study the phase diagram.
DOI: 10.5286/isis.e.rb1510490
title: Na+ diffusion and magnetic behaviour of P2 and O3-type Na2/3Fe2/3Mn1/3O2 layered oxides

description: NaxMO2 layered oxides are being  investigated as potential cathodes for Na-ion batteries. These systems present a variety of structures that are classified in terms of the Na local environment. P2 (prismatic) phases are widely believed to display better overall electrochemical behaviour than the O3-ones (octahedral). However, a direct test of the effect of the difference in structure upon electrochemical performance was hindered by the fact that, for a given sysytem, P2 and O3 phases could only be obtained in different x ranges. We have, for the first time, prepared both P2 and O3 phases of the same composition in the system Nax(Fe,Mn)O2, which allows us to test what the efffect is of the different structure on the behaviour of the system. Here, we intend to probe Na diffusion in both phases to get direct information of the effect of the different local environment on Na moobility.
DOI: 10.5286/isis.e.rb1510572
title: High Pressure Behaviour of Benzene

description: The interactions between benzene molecules in the solid phase is of fundamental interest. Benzene is often used as a model system for structure prediction methodologies and  calculating lattice mode vibrations in molecular crystals and the information that structural studies can provide to test these calculations is invaluable. In this experiment, we propose to study the behaviour of phase I of benzene and investigate anomalies we have observed in the pressure-volume behaviour at relatively low pressure. These anomalies, if confirmed and found to have a structural origin, will have an impact on the phase diagram of benzene and provide new information for those modelling fundamental small-molecule systems
DOI: 10.5286/isis.e.rb1561025
title: Characterization of Ti-Al-V nanostructured alloys for hydrogen storage applications.
DOI: 10.5286/isis.e.rb1567460
title: Measurement of the Temperature Dependence of the Chemical Reaction Rate of Muonium with H2*(v=1) in the Gas Phase
DOI: 10.5286/isis.e.rb1567494
title: Investigation on the magnetic ground state of frustrated spin system Rb2Cu2Mo3O12
DOI: 10.5286/isis.e.rb1610275
title: Encounter complex in solutions of frustrated Lewis pairs

description: Hydrogen activation by frustrated Lewis pairs is currently among the hottesttopics in homogenous catalysis. The aim of this proposal is to examine solutions containing both Lewis acids and Lewis bases, known to act as frustrated Lewis pairs in hydrogen activation, in order to study the mutual orientation and associations of the acid and base and to determine whether the presence of the encounter complex' can be observed.
DOI: 10.5286/isis.e.rb1610423
title: Remotely Induced Magnetism in a Normal Metal using a Superconductor/Ferromagnetic Heterostructure

description: While traditionally considered competing phenomena, recent theoretical and experimental work has shown that, when juxtaposed, there is a wealth of proximity effects in structures containing superconducting and ferromagnetic interfaces. Recently while looking for a predicted induced magnetic moment at such an interface, we discovered an altogether new manifestation of magnetism. Not inside the superconductor or ferromagnet, as expected, but instead inside a normal metal (gold) cap placed on the top of the structure. We propose to measure this new type of magnetism in optimised samples and in order to aid theoretical understanding of this effect attempt to control its manifestation by the addition of insulating layers in otherwise identical structures.
DOI: 10.5286/isis.e.rb1620060
title: Topochemically Reduced Complex Iridium Oxides

description: In recent years there has been a growing interest in modifying the anion lattice of complex transition metal oxides, via topochemical manipulation, to tune the magnetic and electronic properties of these materials. These processes not only alter the electron count of the phase but also the local symmetry and coordination geometry of the transition metal centres.We have utilized low temperature topochemical anion deintercalation reactions to reduce the ordered double perovskite phase Sr2FeIrO6 to form Sr2FeIrO4, and the n = 1 Ruddlesden-Popper phase and Sr2Fe0.5Ir0.5O4 to form Sr2Fe0.5Ir0.5O3. The two reduced phases are the first observations of Ir2+ centres in an extended oxide phase. We propose to collect neutron powder diffraction data to determine the crystal structures of the two reduced compounds and the nature of the magnetic ordering present at low temperature.
DOI: 10.5286/isis.e.rb1620115
title: Correlation between crystalline and magnetic structures, and polarization in TbMn0.98Fe0.02O3 by single crystal neutron diffraction

description: TbMnO3 attracts special attention due to its large magnetoelectric coupling, polarization flop and ferro-paramagnetic phase transition, both induced by magnetic field. Despite the extensive research, the role of the lattice distortions and spin arrangement in the stabilization of polarization is not fully understood. This can be achieved by studying B-site substituted TbMnO3 by non-Jahn-Teller active Fe3+. This proposal aims at unravelling the effect of Fe3+ substitution in the magnetoelectric properties of the TbMn0.98Fe0.02O3 by single crystal neutron diffraction, as a function of temperature and magnetic field, in order to ascertain the changes of both crystalline and magnetic structures, which affects the ferroelectric properties. This information will enable to unravel the spin structure and structural distortions induced by the magnetic field, through the spin- lattice coupling.
DOI: 10.5286/isis.e.rb1620142
title: SANS characterization of hybrid vesicles lipid/polybutadiene-polyethyleneoxide (DPPC/OB) for the insertion of membrane proteins

description: Amphiphilic polymers are biocompatible, tunable and versatile macromolecules used in biotechnology and drug delivery. Similarly to the phospholipids that constitute the membrane of cells, they form bilayers in the form of vesicles (polymersomes or PS). PS can be used, for instance, to deliver drugs and release them according to certain stimuli (temperature, pH...). The properties of PS can be tuned by modifying the chemical structure of the polymer itself or by mixing them with lipid such as DPPC. We use mixtures of DPPC and PEGylated polymer in the form of hybrid vesicles to achieve the reconstitution of membrane proteins (MPs). Such MPs will be tested for directionality and functionality. Together with other techniques, SANS will help to characterize better the lipid/polymer bilayer. Such information will allow to tune the components to obtain the appropriate matrix to host MPs.
DOI: 10.5286/isis.e.rb1620174
title: The ferroelectric phase transition in Dion-Jacobson layered perovskites - continuation

description: Ferroelectricity in the Dion-Jacobson (DJ) family of layered perovskites arises from a 'trilinear coupling', whereby two non-polar lattice modes interact in such a way to cooperate with a 3rd, polar mode. These systems are gaining in interest as the predicted (and now observed) polariations are typically larger than those in the related families of layered perovskites. In a previous VT HRPD study (RB1520003) we carried out detaled measurements of the structural evolution of two members of this family, CsLaNb2O7 and CsBi0.6La0.4Nb2O7, at sub-ambient and above-ambient, respectively. The aim of the present proposal is to complete our analysis of this system by collecting data on the two end-member compositions CsLaNb2O7 and CsBiNb2O7 above RT, and through the ferroelectric-paraelectric transition. The results are urgently required as a comparision to a recent synchrotron study of CsLaNb2O7
DOI: 10.5286/isis.e.rb1620205
title: The application of INS to characterise iron based Fischer- Tröpsch catalysts active for the production of lower olefins from synthesis gas

description: In conjunction with an industrial partner (Sasol Technology), the applicants have previously used INS measurements performed on the MAPS spectrometer to characterise a series of iron based Fisher-Tropsch synthesis catalysts after various regimes of reaction testing.  Most recently (RB1610413), the programme of work has been extended to examine the highly lucrative Fischer-Tropsch-to-olefins process that requires the addition of specific chemical promoters to shift the product distribution from high molecular weight linear alkanes to low molecular weight olefins.  This proposal seeks to use INS to determine how a particular combination of chemical modifiers can affect the evolutionary phase of the catalyst conditioning process.