cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1620234
title: Determining the ground state in the metallic ferroelectric LiOsO3

description: LiOsO3 is a very unusual metallic ferroelectric.  This experiment aims to distinguish between two contrasting possibilities for the ground state of this material which can be deduced from some preliminary experiments at PSI.  (1) Is the material a superconductor?  This would explain the spontaneous magnetic field which sets in at low temperature which would then be due to time-reversal symmetry breaking superconductivity condensing from the metallic state oncooling.  (2) Does the material have a magnetic ground state?  Then the relaxation would be due to the slowing down of magnetic fluctuations and the development of static magnetic moments. The proposed experiment will distinguish between these two competing explanations.
DOI: 10.5286/isis.e.rb1620267
title: Termal stability of the Zr-Be amorphous alloy via mass-selective neutron spectroscopy.

description: Motivated by the results obtained on the amorphous and polycrystalline Zr40Be60, this proposal seeks to search spectroscopic blueprints of thermal stability, vitrification and crystallisation of Zr40Be60 system going beyond the usually applied thermodynamic methods. Similarly to the results obtained from Zr40Be60 and the polycrystalline ZrBe2, we are hoping to obtain different effective temperatures (kinetic energies) experienced by the Zr and Be nuclei in Zr40Be60 up to the crystallisation temperature. Simultaneously with the MANSE experiments, Vesuvio elastic mode (with final energy analyser foil in the out position) will be employed to measure the elastic structure factor S(q) to monitor and better characterise the glassy and polycrystalline nuclear environment as a function of temperature.
DOI: 10.5286/isis.e.rb1620313
title: Texture measurement and in-situ annealing of hot-rolled α + β dual-phase ZrNb alloys

description: The experiment will use neutron diffraction to analyse a hot-rolled matrix of dual-phase ZrNb alloys, in order to measure the macroscopic texture dependence on temperature, strain and second phase fraction. In-situ heating will be used to determine the texture changes associated with annealing. This will help us to better understand the underlying mechanisms, which form a strong transverse (TD) texture component of the 0002 basal pole in these materials - that cannot currently be predicted. Only GEM provides a high-temperature furnace and the macrotexture measurement of large volumes of material within a matter of minutes and without sample reorientation to do this. Results will develop the predictive capabilities of microstructure evolution models, directly informing the processing and product development for next generation reactor core structural components at Rolls-Royce.
DOI: 10.5286/isis.e.rb1620324
title: The Metal to Insulator Transition (MIT) in Bi1.7V8O16 probed with neutron spectroscopy:

description: We propose to investigate the low energy spin and orbital fluctuations in Bi1.7V8O16 which displays  a metal to insulator transition.  This work will be performed in conjunction with current high resolution synchrotron x-ray diffraction experiments investigating the structure of this material.  The proposal requests 5 days on MARI.
DOI: 10.5286/isis.e.rb1510066
title: Folding and unfolding of model antimicrobial peptides in aqueous solution

description: Antimicrobial peptides (AMP) are naturally occurring biomolecules which act as a defense mechanisms against disease in a number of different animals, including humans.  These peptides often fold into helices which can penetrate into a wide range of microbial membranes and are of recent interest due to their potential as treatment for infectious diseases. AMP helices have a unique as secondary structure: the peptide fold in such a way that one surface of the helix is hydrophobic whilst the other is largely hydrophilic, in principle this arrangement  'matches' the amphiphilic environment presented by biological membranes so that these AMP can easily penetrate across this barrier.  Here we propose to investigate the structure of model AMPs in aqueous solutions in order to understand the role of solvation for AMP behaviour in solution.
DOI: 10.5286/isis.e.rb1510118
title: Towards Understanding Lignin Solubility in Protic Ionic Liquids

description: A current key road block to the economic viability of a biorefinery is the inability to cost effectively separate biomass into lignin and cellulose. It has recently been reported that protic ionic liquids (PILs) can be used to extract lignin from lignocellulose to produce lignin-rich and cellulose-rich streams. However, the means by which the PIL (selectively) solubilises the lignin has not been explored. In this project we will elucidate interactions which promote the solubility of guaiacol (2-methoxyphenol) and hydroquinone (4-hydroxy-3-methoxybenzaldehyde) in ethylammonium nitrate (EAN) and ethylammonium hydrogen sulphate (EAHS). Comparison of the PIL nanostructures with and without added solute, and the favoured orientations of ions around the model solutes, will reveal the ion ¿ solute interactions that are key to the solubility of lignin-like materials in PILs.
DOI: 10.5286/isis.e.rb1510159
title: NEUTRON SCATTERING STUDIES IN QUASI TWO DIMENSIONAL CORRUGATED LAYERED OXIDES (Ba,Sr)4Mn3O10

description: Ba4Mn3O10 and Sr4Mn3O10 crystallize in an orthorhombic crystal structure consisting of corrugated layers containing Mn3O12 polydedra. The magnetic susceptibility of the compositions consists of a broad hump like feature around 200 K indicating the presence of low dimensional magnetic correlation. We have recently investigated the magnetic data of these compounds and found that the experimental results match quite well with the two dimensional Heisenberg model of spin-spin interaction. The 2D nature of the magnetic spin-spin interaction is supported by the low temperature heat capacity data of Ba4Mn3O10. Considering 2D magnetic character as well as the multiferroicity, it is pertinent to investigate the samples thoroughly via inelastic neutron scattering (INS). INS is important to know the crystalline electric field energy levels as well as to confirm the 2D spin wave excitations.
DOI: 10.5286/isis.e.rb1510253
title: Model Amphiphilic Deep Eutectic Liquids

description: Deep eutectic liquids (DELs) - mixtures of high melting-point solids that form stable liquids near room temperature ¿ have recently emerged as a new class of novel solvents with many favourable properties. Our aim here is to understand the intermolecular interactions in such mixtures in order to optimise application-specific physical properties ranging from viscosity to thermal conductivity, solubility, catalysis and chemical reactivity for a variety of processes. Our goal is to develop DELs that mimic the properties of detergent solutions, microemulsions and other complex fluids that are widely used as formulations in industry and consumer products.
DOI: 10.5286/isis.e.rb1510404
title: Alcohols in Cationic Surfactant Micelle Solutions

description: This proposal continues our studies of water and small molecule binding around surfactant micelles using NIMROD, to obtain previously inaccessible details of their molecular interactions. Here we wish to study the effect of addition of small amounts of alcohols to the micellar solutions. Alcohols such as methanol and ethanol are typically generated by inorganic precursors, such as tetramethoxysilane, during the templating reaction with micelles used to form surfactant-templated mesoporous silicas. Alcohols have been implicated in altering the structure formed during templating since, for instance, different pore geometries are formed when the precursor generates ethanol vs methanol. Thus here we propose to study the alcohol-micelle structures for a series of short chain alcohols at ratios equivalent to those found in templated silica syntheses.
DOI: 10.5286/isis.e.rb1510451
title: Encapsulation of Hydrophobic Species in Surfactant Micelles

description: Our recent work demonstrates that the details of water structure around micelles are now 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. Here we wish to probe the interior of the micelles to determine the location of encapsulated hydrophobic species. Encapsulation of oily species within a hydrophobic environment, while being surrounded by water, is the basis of many applications of surfactants. Highly hydrophobic species are assumed to sit deep within the core of the micelle however species with a hydrophilic or polarisable group, such as a double bond, may sit closer to the polar surface. We propose to study encapsulation of species with different degrees of hydrophobicity within cationic micelles to investigate their location.
DOI: 10.5286/isis.e.rb1510623
title: Investigating the Dissolution Mechanism of Cellulose in Ionic Liquids

description: Cellulose is one of the most abundant renewable natural resources on Earth, and it has been estimated that in the order of 400,000 tonnes/year of paper and additional 100,000 tonnes/year of refined cellulose for use in the preparation of cellulosic derivatives, viscose fibres and cellophane films are produced globally. Ionic liquids have proven to be potentially excellent solvents for the dissolution of biomass, and we have previously studied the solubility of glucose in ionic liquids in order to understand the key interactions present in the system. Here, we intend to dissolve cellulose samples in an ionic liquid and, using temperature to slow the process, acquire time-resolved data that will allow the kinetics of structural changes in the dissolution mechanism to be evaluated, providing key information not hitherto available on the process.
DOI: 10.5286/isis.e.rb1520168
title: Effects of Temperature and Cyclic Loading on Deformation-Induced Phase Transformation of High Mn Steels

description: High Mn steels have received great attention in recent years since they have an excellent combination of high tensile strength and elongation. In this study, we aim to investigate (1) the influences of temperature on deformation behavior and (2) the effect of cyclic loading induced-phase transformation on the fatigue lifetime of high Mn steels. To achieve these goals, we plan to quantitatively examine evolution of stresses and phases between parent and product phases during deformation-induced martensitic transformation using a time-of-flight ENGIN-X diffractometer. Moreover, phase transformation kinetics of each phase during deformation will also be studied by complementary methods of SEM/EBSD/TEM as surface measurements and crystal plasticity finite element model and self-consistent model as numerical approach.
DOI: 10.5286/isis.e.rb1520392
title: Comparative Interaction Studies of Antimicrobial Agents on Bacterial Membrane Models Containing either Smooth and Rough Lipopolysaccharides

description: The outer membrane (OM) of Gram-Negative bacteria (GNB) is an asymmetric structure which contains complex lipids known as lipopolysaccharides (LPSs) on the outer surface. LPSs comprise the membrane anchoring Lipid-A, the anionic core oligosaccharides and the very large, solution facing O-antigen which acts as a hydrophilic barrier to antibiotics. We intend to deposit LPS on OTS coated silicon surfaces as a model OM. Using this system we will be able to deposit smooth LPS, a more complete form of the molecule than deposited previously as it contains the O-antigen. We the aim to examine the interactions of two antimicrobial agents which interact with the core of the OM in their killing activity with the OM model containing smooth LPS and compare this to a model containing the O-antigen free rough LPS to determine the role of the O-antigen in bacterial defence against antimicrobial agents.
DOI: 10.5286/isis.e.rb1610221
title: Microscopic characterization of Ba5AlIr2O11

description: Iridium-containing oxide magnets are interesting because the different interactions controlling their magnetic properties have similar energies associated with them. This leads to a competition between the interactions and a rich variety of ground states. Ba5AlIr2O11 shows the results of this competition in two particular ways - iridium ions have two different oxidation states (4+ and 5+) and the magnetic moment is much smaller than might otherwise be expected. We propose to investigate the magnetic ground state of this new material with muons because they are a particularly effective microscopic probe of iridium-containing magnets, and also look at the details of the magnetic phase transition to gain a greater understanding of the magnetic interactions in this material.
DOI: 10.5286/isis.e.rb1620025
title: What is the cause for the gapped mode in the `BEC' phase of DTN?

description: Arguably the most-famous quantum phase transition is the Bose-Einstein condensation (BEC) of magnons. It can be studied experimentally in gapped quantum paramagnets when an external field drives down the gap via the Zeeman effect until it closes at a critical field. For the BEC universality class to apply, at least axial symmetry is required. The organic quantum magnet DTN has attracted particular attention in this context as its tetragonal crystal structure holds promise to the required axial symmetry. Field-induced ordering in DTN has been studied extensively and has been interpreted in the context of BEC of magnons. It is therefore puzzling that a large gap is found to open in the 'BEC' phase by ESR and neutron scattering which is so far not fully explained. Here we seek to explore the origins of this gap using high-resolution inelastic neutron scattering.
DOI: 10.5286/isis.e.rb1620209
title: Unraveling the short-range magnetism in intermetallic core-shell nanoparticles by a new technique, mPDF

description: Magnetic nanoparticles are currently being investigated comprehensively. Our ball-milled TbCu2 nanoparticles show a core-shell structure in which the core orders antiferromagnetically and the shell is constituted by disordered spins which are the origin of the observed spin glass behavior at very low temperatures. Moreover, for longer milling times, a ferromagnetic contribution rises. By total magnetic scattering we would like to obtain not only the local structure of our nanoparticles but also their local magnetic structure and thus, understand the full map of short range magnetic correlations. In fact, for certain applications, in particular biomedicine, it is very important to control these interactions in order to tune the agglomeration of the nanoparticles.
DOI: 10.5286/isis.e.rb1620239
title: Cationic surfactant self-assembly in choline chloride:malonic acid deep eutectic solvent

description: Deep Eutectic Solvents (DES) are mixtures of organic salts and hydrogen bond donors, that form strongly hydrogen-bonded room temperature ionic liquids (ILs). DES share many features with ILs (ie. tunable physicochemical properties) which makes them viable green solvents that are less toxic than typical ILs. In our recent work we have studied amphiphile self-assembly in DES with the aim of developing templated deep eutectic-solvothermal syntheses. We found initially that the anionic surfactant SDS in a choline chloride-urea DES has an unusually inverted phase transition from cylindrical to spherical micelles as the surfactant concentration is increased. However, we recently found the same effect for the cationic surfactant CTAB in the DES choline chloride-malonic acid, which is an entirely different system. Here we would like to investigate this effect fully and determine its origin.
DOI: 10.5286/isis.e.rb1620330
title: Neutron spectroscopy of V7M molecular nanomagnets

description: A large amount of contemporary research by both chemists and physicists is focused on exploiting the spin of electrons with the attempt of revolutionising the current technology with a new era of spintronic materials. Molecular nanomagnets represent a significant part of this research, and the neutron is a key tool to understand these materials so that new ones can be tailored for application.  Our group has built up a good understanding of the physics of [Cr8F8(OOCtBu)16] nanomagnets and related structures.  We have recently synthesised a similar nanomagnet, this time [V7M(OOCtBu)16] M=Zn, Ni.  Measurements using other techniques suggest its magnetism maybe somewhat unusual and through the use of neutrons we will be able to explore this in much more detail than before.
DOI: 10.5286/isis.e.rb1620417
title: Investigating the structure of novel fluoride-containing bioactive glasses for dental applications

description: We propose to study a range of novel fluorine-containing bioactive glasses with potential applications in dentistry and orthopaedics. At present little is known about the atomic structure of these materials and how it impacts the macroscopic properties. This proposal aims to undertake neutron diffraction studies on these glasses as part of a wider series of structural studies. In order to model and predict the behaviour of these materials and optimise dissolution and selective ion release it is important to understand the connections between the glass composition, its atomic structure and relevant macroscopic properties such as glass degradation and apatite formation in solution. We therefore propose to undertake a detailed study of these materials using a combination of neutron and X-ray diffraction and molecular dynamics modelling.
DOI: 10.5286/isis.e.rb1670558
title: Na-diffusion in NaxFeO2
DOI: 10.5286/isis.e.rb1700038
title: Beam Testing on ChipIr

description: This experiment is to test the ChipIR beamline as part of its commissioning.
DOI: 10.5286/isis.e.rb1410614
title: Understanding the evolution of a magnetic soliton after nucleation 3d magnetic shift register

description: The aim of this proposal is to understand the initial propagation of a sharp magnetic soliton after nucleation in tall synthetic ferrimagnetic structures (with six and eight magnetic layers). This proposal builds on the insights we gained from previous measurements on four layer stacks. We propose to investigate a region of propagation indicated by magnetoresistance measurements. Bulk measurements are unable to distinguish between the different possible states as the total magnetisation remains the same in each case. Only PNR will be able to distinguish between alternative models.
DOI: 10.5286/isis.e.rb1500005
title: The anionic alkali metal complexes in solution
DOI: 10.5286/isis.e.rb1510105
title: Pre-aggregation of 3-hydroxybenzoic acid in solution

description: The pharmaceutical intermediate 3-hydroxybenzoic acid (MHBA) is reported to crystallise in two polymorphs. The stable one is obtained by evaporation from methanol solution, whilst the metastable form can be crystallised by the same technique from acetonitrile. Containing a carboxylic acid moiety and a hydroxy group, MHBA has the possibility to interact differently with hydrogen bond donating solvent (methanol) or hydrogen bond accepting solvents (acetonitril), which is hypothesised to influence the outcome of the crystallisation experiment. Aim of this proposal is to obtain structural information of MHBA in solution made of each solvent by measurements on SANDALS and thus to corroborate this hypothesis
DOI: 10.5286/isis.e.rb1510233
title: The role of cation and anion on the solvation structure of phenol dissolved in ionic liquids

description: Phenols are widely used in industy, however, many phenolic compounds are endocrine-disruptors hazardous to human reproductive health and and present a serious source of pollution and contamination of water. This proposed work will reveal information about the the molecular interactions between ionic liquid cationsand anions with phenol, which will help us to design new, potentially better materials for phenol extraction from water.
DOI: 10.5286/isis.e.rb1510312
title: Phonon density of states in W, Mo, Nb-doped CaMnO3 thermoelectric ceramics

description: Thermoelectric materials are able to directly convert a difference of temperature into electricity and vice-versa. Hence, they can be employed either in energy harvesting from waste heat or in refrigeration. The potential use of thermoelectric ceramics for direct conversion of waste heat into electricity is gaining momentum and oxides are envisaged as the most promising materials. Nevertheless, prior to the commercial deploying of this technology, the efficiency of thermoelectric oxides needs to be improved. Basically, they need to show high electrical conductivity and thermopower combined with low thermal conductivity. Reducing the thermal conductivity of oxides is currently the main challenge. Thermal conductivity in oxides is ultimately dependent on phonon propagation. This proposal addresses the impact of chemical modifications on the phonon spectra of a promising thermoelectric.
DOI: 10.5286/isis.e.rb1510394
title: On the structure and composition of non-lamellar lipid-based liquid crystalline nanoparticles

description: Liquid crystalline particles consisting of glycerol dioleate (GDO) / soy phosphatidylcholine (SPC) mixture and stabilised by polysorbate 80 (P80) have proven to be suitable as drug delivery vehicles. Hower their internal structure and location of the different compounds is still not fully understood. Previously SANS study on SANS2D allowed us to determine the location of P80 within the particles. Phase separation occurs at high P80 fractions and the surface layer becomes richer in both solvent and d-P80 and the core of the particle is suggested to be enriched in GDO. This gives loss of internal structure and reduced hydration. However the scattering length density of hydrogenated GDO and SPC is very close so we cannot verify this. The aim of the present study is to determine the content of GDO in the core and shell as a function of the P80 content by using chain deuterated GDO.
DOI: 10.5286/isis.e.rb1510416
title: Developing a general approach to resolution of accessory proteins bound to clathrin cages: auxilin as a model example.

description: Endocytosis plays a central role in allowing the selective transport of molecules, via membrane-derived vesicles, into cells.  Vesicle formation is controlled by a complex network of proteins, some of which form a protein coat around the vesicle, giving these structures the name, ¿coated vesicles¿. We wish to understand how this network is formed in the case of clathrin-coated vesicle formation. To achieve this we need to visualise and quantify the nature of the interactions between clathrin and its accessory proteins. Since many accessory proteins adopt an extended conformation, visualising them bound to clathrin cages is problematic using other structural techniques. We aim to solve this problem using contrast variation SANS.  Using auxilin binding to clathrin as a model system, we aim to develop a general approach to resolving accessory protein structures bound to clathrin cages.
DOI: 10.5286/isis.e.rb1510624
title: Study of spin wave and crystal field effect in R2RuO5 (R = Pr, Nd, Tb

description: R2RuO5 (R = Pr, Nd, Sm, Gd, Tb) are known to exhibit interesting physical properties. They all show magnetic ordering between 8 ¿ 24 K. They also show large Sommerfeld coefficient, however they have nonmetallic (semiconducting/insulating) ground state. Pressure study reveals that the TN of Sm2RuO5 and Tb2RuO5 are suppressed by the application of pressure, however no such decrease of TN is found for Gd2RuO5. It has been argued that the decrease in TN of Sm2RuO5 and Tb2RuO5 with pressure is brought through the increase in the crystalline electric field interaction strength. Gd2RuO5 has negligible crystalline electric field therefore no change is brought by pressure. It will be of interest to investigate the magnetic excitations in these compounds. We propose here to investigate spin wave and crystal field excitations of R2RuO5 (R=Pr, Nd and Tb).
DOI: 10.5286/isis.e.rb1569003
title: Magnetic cluster measurements in Copper Manganese