cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1520293
title: The structure of ammonia borane in ammonia and THF

description: In this proposal we aim to understand the solvation of AB by two of the most important solvents ? ammonia and THF. Neutron diffraction is a key technique in this context because we can apply isotope labelling via H/D and N/15N. This will enable us to understand the AB solute-solute interactions and AB solvation. Open questions include the relative orientation of AB molecules and the existence or otherwise of solvent separated species. This information is not available from any other source. Our ultimate goal is to relate this structural data to hydrogen release and AB dehydrogenation and regeneration. We propose to study ammonia borane (AB) solutions in ammonia and THF at ~220K and concentrations of 5 and 20% by weight AB on SANDALS.  In each case we will make solutions of AB D6-11B, H6-11B and a mix in labelled solvents.
DOI: 10.5286/isis.e.rb1520308
title: Dispersionless spin waves and field-induced magnetic order in Gd3Al5O12

description: Gd3Ga5O12 (GGG) is the archetypal frustrated magnet with unusual short-range order and magnetic excitations. Recently we have found that the dominant contribution to INS in GGG in magnetic field is from a band of almost dispersionless excitations. These correspond to the spin waves localised on ten site rings, expected on the basis of nearest neighbour exchange interaction, and the spectrum is well described by a spin wave theory. We propose to study the homologous compound, Gd3Al5O12 (GAG), with a slightly different ratio of exchange to dipolar interactions, J/D. A specific heat study of GAG shows a broad maximum at 1 K followed by a sharp peak at 175 mK indicative of long range order, unlike GGG which remains disordered. With a different value of J/D the INS study of GAG should allow exploration of the physics of interacting (nearly) dispersionless bosons.
DOI: 10.5286/isis.e.rb1520449
title: Characterisation of intermediates in the production of eta-caprolactam

description: The commercially important polymer Nylon 6 is manufactured by ring-opening polymerization of eta-caprolactam. Industrially, eta-caprolactam is made by the Beckmann rearrangement of cyclohexanone oxime. Recent work at Southampton has shown that a silicon-doped faujsitic aluminophosphate; SAPO-37, is able to achieve near-quantitative yields of eta-caprolactam at temperatures as low as 130 °C. A QENS study of the diffusion of cyclohexanone oxime in SAPO-37 showed that while it was mobile below 110 °C, at 120 °C it is almost immobile. This may be explained by binding of the oxime to the SAPO framework to form a stable intermediate, before conversion to eta-caprolactam at 130 °C. The aim of this proposal is to investigate the behaviour of the oxime as a function of temperature using MAPS in order to characterise any intermediates present.
DOI: 10.5286/isis.e.rb1520471
title: Probing the [FeFe]-hydrogenase subsite using muon spectroscopy

description: Previous ALC measurements of the Fe2(pdt)(CO)4(PMe3)2 and [Fe2(pdt)(CO)4(CN)2]2- (referred to as 1 and 2) model hydrogenase subsites have yielded some intriguing results (RB 1510387). The presence of multiple ligand types at the metal centres of 1 and 2 makes a full analysis of of the muoniation sites complex. We propose a study of a simpler system, the Fe2(pdt)(CO)6, where there is a single ligand type and therefore fewer possible muoniated isomers.
DOI: 10.5286/isis.e.rb1610030
title: Structure of ethylammonium nitrate-water mixtures

description: We propose to explore the morphology of Ethylammonium Nitrate (EAN, a protic ionic liquid, PIL)-water mixtures. Both components are polar, protic compounds whose structure is hold by an Hydrogen bonding network. The mixtures are mesoscopically homogeneous, but previous studies indicate that the two components tend to maintain their chemical identity at microscopic level. This observation and recent reports indicating a complex behaviour in EAN-rich mixtures, call for exploration as a function of composition, using neutron scattering to complement our X-ray scattering and Raman spectroscopy data sets. Data will be interpreted using the EPSR approach. The understanding of the structural features of these mixtures can help in developing smart, task specific mixtures of PIL and molecular liquids for specific applications.
DOI: 10.5286/isis.e.rb1610067
title: Cononsolvency of Poly(N,N-Diethyl Acrylamide) (PDEA) in water/ethanol mixtures at 27 degree C

description: Cononsolvency is a rare phenomenon that the solubility of a polymer decreases or even vanishes in the mixture of good solvents [Macromolecules 1991, 24, 948]. Although PDEA is thought to be soluble in water/organic solvent mixtures, our recent small angle neutron scattering (SANS) measurement in Sans2d shows that it also shows re-entrance behavior in water/ethanol mixtures, i.e., coil-to-globule-to-coil, at 27 degree C. The origin of cononsolvency has been argued for decades. Basically, there are two kinds of explanations now, i.e., competitive adsorption [PRL 2008, 101, 028302], and the formation of a stoichiometric compound between the solvent molecules which is a poor solvent for the polymer [Phys. Rev. Lett. 2001, 86, 822]. Through the UK-China Research and Innovation Partnership Fund, we propose to use NIMROD and inverse Monte-Carlo Simulation to reveal the its origin.
DOI: 10.5286/isis.e.rb1610341
title: Structure and composition of oxide nano-composites for application as SOFC cathodes

description: Solid oxide fuel cells (SOFCs) are devices for converting liquid or gaseous fuels directly to electrical current. They rely on high oxide ion conductivity throughout the device for efficient operation but their performance is limited by the poor ionic conductivity of current commercial cathode materials. These problems can only be avoided by employing high operating temperatures (typically around 800 °C), resulting in high running costs and degradation of the device. The identification and synthesis of new mixed electronic-ionic conducting (MIEC) oxides with superior ionic transport properties is therefore of critical importance to the development of this technology. We intend to use neutron diffraction to investigate the structures of a new family of potential SOFC materials, which may ultimately lead to structural control of their properties.
DOI: 10.5286/isis.e.rb1610347
title: Polarized Neutron reflectometry on MoS2 based Ferromagnetic-semiconductor heterostructures

description: Single layers and bilayers of MoS2 and Fe were prepared under ambient condition using e-beam evaporation and DC magnetron sputtering, respectively. Uniaxial magnetic anisotropy due to oblique deposition was observed in MoS2(3nm)/Fe(5nm) bilayer. The size of the magnetic domains observed from the simultaneous domain imaging during MOKE experiment shows a decrease in the size as compared to the Fe(5nm) single layer. The coercivity of the bilayer sample was higher than that of the Fe single layer. This indicates the possibility of the interface modification at the MoS2/Fe interface.  By polarized neutron reflectometry we like to study- the nature of interface by PNR on our proposed sandwich structures viz. MoS2/Fe/MoS2 and Fe/MoS2/Fe - any induced magnetism in the MoS2 layer
DOI: 10.5286/isis.e.rb1610464
title: Multiscale time resolving study of the crystallisation of polyethylene from solution

description: This experiment is focused on the use of the unique capability of Nimrod to study the crystallisation of polymers from solution.  We wish to obtain high quality time-resolved neutron scattering with the timeline starting from the quiescent homogenous solution and extending through the formation of chain folded lamellae. We will evaluate this data exploiting the software specifically developed for earlier experiments on the crystallisation of polymers from the molten state. Our focus is on synthetic polymers and particularly crystalline polyethylene which is widely used in an industrial context and where the properties of products are strongly connected with the crystalline morphology  developed in the processing stage for that product. By understanding the crystallisation of polymers on several length scales we can help develop enhanced products in healthcare and industrial products
DOI: 10.5286/isis.e.rb1620064
title: Isotopic Characterisation of Pore Surface Chemistry in Monolithic MCM-41 Substrates

description: Porous materials impregnated with metal nanoparticles are extremely useful in catalysis, an industry that had a global turnover in 2010 of over three trillion dollars. Understanding the structure of these materials and how the chemistry of the catalytic processes is affected by it is of paramount importance in the development of new catalysts. Neutron diffraction is one of the few techniques are able to probe the structural aspects of these materials since the "magic" happens in the interior of nanopores.This proposal aims to quantify the inner surface chemistry of these materials by using "in place" isotopic substitution to modify the surface. To do this we will use water and heavy water, or H2 and D2 gas. Understanding how the addition of these compounds affects the scattering from the inner surface will help in developing our knowledge of the underlying chemical processes.
DOI: 10.5286/isis.e.rb1620110
title: Magnetic-field penetration depth in C60 superconductors across the superconductivity dome

description: Cs3C60 is driven to a bulk superconductor without symmetry change by the application of pressure. Tc passes through a maximum of 38 K at 6 kbar. We have recently isolated the isostructural RbxCs3-xC60 materials with 0
DOI: 10.5286/isis.e.rb1620159
title: Phonon density of states in high-conductivity delafossites

description: The delafossite compounds PdCoO2 and PtCoO2 show extremely high electrical conductivity at low temperatures. In this system Pt,Pd layers with triangular arrangement are separated by edge-sharing CoO6 octahedra. Raman and infrared spectroscopy revealed high-energy optical phonons well beyond 100 meV and were attributed to oxygen vibrations. It is suspected that these high-frequency phonons are involved in the high conductivity seen at low temperature. So far, no detailed measurements of the phonons have been performed. The present proposal aims at studying the phonon density of states in PdCoO2 to shed light on the unusual low temperature properties. Therefore we ask for 4 days of beamtime on MARI. Theoretical calculations are currently in progress to complement the proposed experiment.
DOI: 10.5286/isis.e.rb1620186
title: The origin of high oxide-ion conductivity and the nature of the intermediate phase in Bi4Ti3O12

description: 4 days of beam time is requested on HRPD to study the crystal chemistry of the ferroelectric Aurivillius phase Bi4Ti3O12 (Curie Temperature, Tc ~ 675 C, mixed conductor) and a Nb-doped composition (Tc ~ 670 C, dielectric) Bi4Ti2.95Nb0.05O12.  The purpose of this experiment is to acquire ND data from 300 to 1000 K to establish accurate crystallographic information related to the changes in polymorphism (including a poorly defined intermediate phase that exists near Tc) and defect chemistry by Nb-doping. Unpublished electrical data and O18 diffusion measurements show Bi4Ti3O12 to have unexpected high levels of oxide-ion conductivity. Understanding the structural origin and conduction mechanism will inform future compositional studies on how to optimise either the oxide-ion conducting (electrolyte) or ferroelectric (insulating) properties of a variety of energy/memory applications.
DOI: 10.5286/isis.e.rb1620368
title: Null Isotope Study of Lithium Borogermanate Glasses - continuation

description: Alkali borogermanate glasses are topologically complex, in that [BOn] (n = 3, 4)and [GeOn] (n = 4, 5, 6) polyhedra can coexist. Equilibrium between these structural units has significant influence on physico-chemical properties such as conductivity and corrosion resistance. In previous work on the potassium system we used neutron diffraction and NMR to show that K preferentially associates with borate units to form [BO4] in preference to [GeO5,6], giving an increase in average coordination of B from 3 to 3.8 but of Ge from 4 to only 4.3. We have repeated the study with the lithium system taking advantage of the opposite signs of the scattering lengths of the Li-6 and Li-7 isotopes to produce samples which show null scattering from Li. The data then showed contributions only from the [BOn] and [GeOn] polyhedra. We now need data from natural Li isotope samples to study the Li environment.
DOI: 10.5286/isis.e.rb1700015
title: Assignment of higher-order transitions in the vibrational spectrum of the novel perovskite oxyhydride BaTiO3-xHx

description: This proposal requests 2 days on MERLIN to measure the INS spectrum of the novel perovskite type oxyhydride BaTiO3-xHx (x = 0.4). Prevision INS measurements, on TOSCA, have revealed the presence of H vibrational modes at around 911 and 1027 cm-1. Analysis of the INS spectrum at higher frequencies suggests the presence of higher-order transitions at around 1800, 1900, 2800 and 2900 cm-1. However, just on the basis of their frequencies, it is not possible to clarify what type of type of higher-order transitions these are. Nevertheless, such information is important for the further understanding of these materials, e.g. in relation to the anharmonicity of the bonds present. The aim with this proposal is to correctly assign the bands related to higher-order transitions, which is possible by analysing the Q-dependence of the scattering intensity (this is possible on MERLIN but not on TOSCA).
DOI: 10.25345/c5333m
title: MassIVE MSV000083657 - Regulation of MAGE-A3/6 by the CRL4-DCAF12 ubiquitin ligase and nutrient availability
title: Quantitative proteomic analysis of A375 melanoma cells with or without nutrient deprivation, using multiplex tandem mass tag (TMT) labeling, combined with two dimensional liquid chromatography for extensive peptide fractionation, and tandem mass spectrometry for peptide/protein identification and quantification (TMT-LC/LC-MS/MS).
DOI: 10.5286/isis.e.rb1510369
title: In operando Radiation Damage Testing of Organic, Inorganic and Hybrid Solar Cells

description: One of the most important fields of applications of photovoltaic diodes (PVs) is for space. Although short-term applications are still being dominated by silicon-based PVs, such technology still exhibits some disadvantages, mainly related to the high costs of raw materials, high weight and, therefore, elevated launching costs. On the other hand, organic and hybrid solar cells may represent a valid alternative to their inorganic counterparts, as they are flexible, lightweight and can be produced using inexpensive solution processes. In particular, lightweight and flexibility can represent key advantages for those applications where payload control is paramount, such as space and avionics. For these reasons, a study on the effect of neutron radiation exposure needs to be performed to investigate whether or not these devices are adequately radiation tolerant.
DOI: 10.5286/isis.e.rb1510521
title: Structural Studies of High Level Waste Glass

description: The aim of this proposal is to develop a methodology to investigate multicomponent glass structure, combining neutron diffraction, XRD, NMR, ab initio MD, and RMC. We wish to use this methodology to investigate the relationship between structure and chemical durability of HLW glass. HLW (High Level Waste) glass is the internationally accepted means of immobilizing and storing high level radioactive nuclear waste. Glass is used for this purpose due to its ability to incorporate a wide spectrum of elements over a wide range of composition, its resistance to radiation damage, its long-term durability, and the relatively simple production process. For the long term safety assessment of HLW glass, it is essential to understand how the addition of modifier ions affects the structure and hence the chemical durability of the glass, and this is the ultimate aim of our study.
DOI: 10.5286/isis.e.rb1520141
title: Field-induced z=2 quantum criticality of a 1D quantum magnet

description: During recent years, the study of T=0 quantum phase transitions (QPT), the emergent scaling properties and their profound influence on physical properties at T&gt;0 has attracted a lot of interest, ranging from metal-insulator transitions, Bose-Einstein condensation to various field- or pressure-driven QPTs of quantum magnets. We propose to study the QPT and the exotic zero-scale universality of a 1D Heisenberg spin chain material in the vicinity of the field-induced QPT between the gapless Luttinger Liquid and gapped polarized state. Surprisingly, this type of quantum critical point has not been addressed in detail so far and only few thermodynamic and NMR studies exist. Inelastic neutron scattering, however, is the optimal method in order to study this QCP since it allows us to directly access the scaling properties of the time- and space-dependent spin-spin correlation function.
DOI: 10.5286/isis.e.rb1520224
title: A complex model of the bacterial outer membrane containing oriented proteins and smooth LPS.

description: The Outer Membrane (OM) is found in bacteria which cause plague, cholera & Legionnaire?s disease. It is important as; a barrier to antibiotics & the site of human-bacteria interaction. However bacteria are too small to allow us to do precise measurements of the structure and dynamics of this critical interface. Using neutrons as our eyes we have recently investigated OM models which imitate many aspects of the natural OM. This includes its structure where the outer surface is dominated by a molecule called lipopolysaccharide (LPS).  However the model is unstable if we use the very large versions of LPS found in some bacteria. This project aims to understand this by fixing the other components of the model to a surface and just allowing the LPS to assemble and disassemble. In this way we seek to understand what maintains the structure of the natural OM and thus improve our future models.
DOI: 10.5286/isis.e.rb1520249
title: Role of interface in the enhancement of coercivity in Fe/NiFe bilayers

description: Magnetization studies on the ultrathin Fe/NiFe bilayer system prepared by magnetron sputtering has been performed by Kerr microscopy. Our results indicate that ultrathin Fe/NiFe bilayer system shows a significant enhancement of about seven times (~43 Oe) in the coercivity (HC) value as compared to the single soft NiFe layer. The order (Fe/NiFe or NiFe/Fe) dependence study of the system shows dramatic differences in the HC values, thus increasing curiosity to understand the interface phenomena. Further, our substrate temperature dependence study of the magnetic properties of the system doesn?t show any remarkable change in the magnetic properties, posing serious dilemma about the other general presumption of interdiffusion effects. Therefore, a polarised neutron reflectivity (PNR) study is essential for further understanding the role of the interface in the Fe/NiFe bilayer system.
DOI: 10.5286/isis.e.rb1520291
title: Rod-to-Sphere Transition in SDS Micelles in Choline Choride:Urea Deep Eutectic Solvent

description: Our recent work demonstrates that the details of solvent structure around micelles are accessible using Empirical Potential Structure Refinement methods combined with neutron scattering data. NIMROD is ideal to study large micelles simultaneously with the local structures within & around them. Deep Eutectic Solvents (DES) are molecular mixtures with melting points below room temperature which share many features of ionic liquids (low vapour pressure, adjustable polarity etc) making them interesting as green solvents which are far less toxic than typical ionic liquids. We have investigated micellization of sodium dodecylsulphate (SDS) in choline chloride:urea DES and found an unusual rod-to-sphere micelle transition with increasing SDS concentration. We propose to use NIMROD to investigate the solvent structure around the micelle to understand the reasons for this behaviour.
DOI: 10.5286/isis.e.rb1520303
title: Shear driven assembly of magnetic nanoparticles close to a solid-liquid interface

description: Ferro-fluids are liquids where magnetic nano-particles are dispersed in a solvent and are covered with surfactants to prevent clustering. If a magnetic field is applied to such a material the particles can form smectic like ordering. Flow can also stabilize these SAMs similar to magnetic fields, but shear generates torque leading to field induced viscosity anisotropy. The goal of the present experiment is to study the stability of the self assembled layer of magnetic particles under shear. From previous experiments it is known that the self-assembly process can be rather slow, on the order of hours. This will allow us to study the kinetics of the self assembly as well as the equilibrium structure under the competing effects of magneto viscosity and shear thinning. Hence, we will systematic study the rheologic properties simultaneously with the neutron reflectivity data with the rheometer
DOI: 10.5286/isis.e.rb1520316
title: Combined in-situ structural and hydrogen desorption/absorption studies of hydrogen storage reactions in lithium amide halide systems.

description: The Li?N?H hydrogen storage system is one of the most promising candidates for hydrogen storage in vehicular applications and the addition of halide ions significantly increases the rate of hydrogen release from the system whilst reducing the level of formation of the by-product, ammonia. The addition of halides increases the weight of the system which is unfavourable for mobile applications. Therefore, new phases containing just over half as much halide as previous materials have been synthesized. A recent experiment on POLARIS discovered a previously unknown phase during rehydrogenation of a dehydrogenated amide bromide. Combined structural and gravimetric measurements will help provide a detailed insight into the mechanism and reaction pathways of the hydrogenation and dehydrogenation reactions, enabling a realistic assessment of their potential for application as hydrogen stores.
DOI: 10.5286/isis.e.rb1520352
title: Total Scattering Study of the Defect Structure of Gamma Glycine

description: Our picture of the structure of organic solids is derived almost exclusively on ?conventional? crystal structures based on Bragg scattering. Though it is hard to overstate the success of this approach, it does yield an average view of the crystalline state, and this is a substantial approximation in the context of dynamic phenomena like phase transitions.  The thermodynamically most stable gamma polymorph of glycine transforms to the alpha form at around 440 K, though the exact temperature depends on sample history: annealing the sample causes the temperature of the transition to increase. In this study we will collect data suitable for total structure modelling before and after annealing the sample with the aim of characterising changes in the defect structure. The data will provide an atomistic view of the structure on the local scale as it undergoes change.