cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1810511
title: [Cr(NH3)]6Cl2 and its lower ammines; understanding the influence of the Jahn-Teller effect on structure and deammoniation mechanisms.

description: There are growing demands to reduce the global CO2 footprint and to adopt alternative, sustainable fuels. Ammonia (NH3) is one such alternative, producing only water and nitrogen on combustion. However, the toxicity of NH3 is a major drawback that can make its handling and storage very difficult. Storing NH3 in the solid state as metal ammine complexes is one possible solution offering both high gravimetric and volumetric density. Recently, we have been studying CrCl2 to elucidate the mechanisms of NH3 uptake and release in this interesting system, which can theoretically store large amounts of NH3. We propose here to derive the structures of the Cr ammines for the first time and to understand the mechanisms by which ammonia is released. This should help us design improved ammine materials with superior NH3 storage properties.
DOI: 10.5286/isis.e.rb1810751
title: How does oxidative damage change peptide membrane insertion?

description: The insertion of peptides and proteins into cell membranes is crucial for the functioning of cells, and also for the functioning of a variety of antibacterial reagents.  Cells are continually subject to oxidation events. In this experiment we will use neutron reflection to investigate how oxidative damage changes the interaction between two different, well studied peptides, melittin and protegrin,  and cell membrane models of differing composition. The results will help us understand better the factors that influence the interaction of different peptides with cell membranes, and how that interaction is changed by oxidative damage.
DOI: 10.5286/isis.e.rb1810878
title: Using Negative Muons to Profile Alloy Compositions of Early Scientific Instruments

description: Early scientific instruments are typically made of latten, a quaternary copper alloy (Cu, Zn, Sn, Pb) with many trace elements depending on the source of the copper ores. Ongoing research into the history and development of the instruments requires profiles of these elements. Since the testing methods must be non-destructive, X-ray techniques have been used in the past (particularly X-ray fluorescence) but this suffers from only analysing the near surface region which is often modified by exposure to soil and atmosphere or by surface treatments such as chemical cleaning and polishing. Previous experiments with negative muons on text specimens and ancient coins have shown the potential of the method for elemental depth profiling. This experiment will extend and quantify the technique to a series of late medieval and early modern scientific instruments already studied by XRF.
DOI: 10.5286/isis.e.rb1820473
title: Local structure in "disordered" rocksalt cathode materials for Li-ion batteries

description: New families of materials of cathode materials for Li-ion batteries, with greater capacities, are required to more effectively meet the worlds energy storage demands. Li-excess, cation disordered materials such as Li1.25Nb0.25Mn0.5O2 and Li1.3Nb0.43Ni0.27O2 have shown promise as materials with significantly higher capacities than their layered counterparts and allow for a broad compositional range. However the nature of the long- and short-range cation ordering (or disordering) within these materials is not yet well understood. We propose to carry out high-quality total neutron scattering on several samples of these disordered compounds to determine both the local and long-range ordering present in these important battery materials.
DOI: 10.5286/isis.e.rb1900046
title: Diamond Experiment MT20586 "Incommensurate modulation in a multiferroic metal formate perovskite",

description: The metal formate perovskites have structural chemistry as diverse as their inorganic analogues; yet substantial areas of their phase diagrams, including phases with potentially useful functionality, remain unexplored. Using I19 data, we recently observed a low-temperature incommensurately modulated phase in methylammonium manganese formate and solved its structure. This will be the first modulated structure reported in this family and offers a potential novel route to achieving electrical order. Here we seek to measure how the modulation varies with temperature, including any lock-in to a commensurate structure; and to understand the differences between this material and the cobalt analogue, which has quite different low-temperature phase behaviour. Combining single-crystal X-ray and high resolution powder neutron data is a very powerful way to shed light on subtle structural changes.
DOI: 10.18716/nmrshiftdb2/10016310/chiuz_cdcl3
title: ChiuZ NMR dataset for Cocaine in Chloroform-D1 (CDCl3)
DOI: 10.5281/zenodo.2624290
title: Time Series Data Set for Evaluation Telescope

description: The evaluation data set consisting of 64 time series for the hybrid forecasting method Telescope.
DOI: 10.5281/zenodo.2624291
title: Time Series Data Set for Evaluation Telescope

description: The evaluation data set consisting of 64 time series for the hybrid forecasting method Telescope.
DOI: 10.5286/isis.e.rb1520380
title: Assembling Biomimetic layers on monolayers of Gold Nanoparticles

description: Gold provides a high quality surface on which to arrange biomolecules such as proteins since we can use cysteine amino acids to deliver gold thiol chemical bonds which can orient the proteins in a defined manner. Whilst a thin layer of gold can be produced by sputtering this is opaque and limits the use of these surfaces in microscopy which is a major component of biological analysis. In collaboration with Orla Protein Technologies Ltd we are studying glass slides upon which a layer of gold nanoparticles has been assembled. Biomolecules can be assembled on these layers which are being measured by a range of technique including electron microscopy, XPS and AFM but only neutron reflectivity  can image  and provide a profile of the density and distribution of all the components. We hope to use neutron reflectivity in conjunction with QCM-D which can measure the mass increases directly.
DOI: 10.5286/isis.e.rb1610205
title: Spin dynamics and magnetic ordering in the p-orbital molecular solids CsO2 and NaO2

description: A magnetic response of the alkali-metal superoxides comes from the p-orbital S = 1/2 spins of anionic O2- molecules. As the O2- molecules are highly reorientable and the corresponding degenerate p orbitals are prone to orbital ordering, these structurally very simple systems exhibit surprisingly complex physics. In CsO2, the p-orbital ordering leading to the formation of spin-1/2 chains below 70 K and a subsequent low-temperature magnetic ordering below 10 K are well established, but the magnetic structure of the ordered phase remains unknown. In NaO2, our NMR results reveal a series of crossovers between different spin-fluctuating regimes below 180 K, but with no signs of magnetic ordering. To address different spin-fluctuating regimes in CsO2 and NaO2 and to unambiguously answer the questions of the existence of the low-temperature magnetic order in NaO2, we are proposing a muSR study.
DOI: 10.5286/isis.e.rb1700067
title: Liquid structure of benzene-cyclohexane mixtures:  A model of alkyl-aromatic interactions.

description: Understanding the energetics and structure of aromatic molecules (those containing benzene rings) is important to a large area of chemical science including protein and DNA structure, crystal engineering, nanocarbon solvation and petroleum phase behaviour. For all these fields one potentially important interaction is that between saturated alkyl carbon and the aromatic π system, for which a benzene-cyclohexane represents an ideal model system. Recent calculations benzene-cyclohexane dimers have suggested that the strength of the attraction between the two molecules is stronger than in either benzene-benzene or cyclohexane-cyclohexane dimers. We will use neutron scattering to discover how cyclohexane and benzene molecules arrange themselves when mixed, to further understand this important chemical interaction.
DOI: 10.5286/isis.e.rb1710039
title: Electrolyte induced self-assembly of methyl ester sulphonate surfactants

description: The addition of multivalent counterions (Al3+, Mg2+) induces multilayer adsorption of ionic surfactants at interfaces. It is associated with strong wetting conditions, invoking more efficient detergency and delivery of active components to interfaces, and tolerance to hard water conditions. We have recently demonstrated the phenomena with the methyl ester sulphonates, with the added advantage of being synthesised from renewable palm oil sources. These systems have great potential for a wide range of applications of sustainable products. To fully understand the surface phenomena and optimise the conditions for applications we need to characterise  the solution self-assembly, as the surface and solution properties are closely related. We propose to use SANS to study the self-assembly of the methyl ester sulphonates in the presence of the multivalent counterions, Al3+, Mg2+.
DOI: 10.5286/isis.e.rb1710170
title: Muon spin rotation and relaxation study to investigate nature of superconductivity in pseudo-binary pnictides Ru0.75Rh0.25As and Ru0.55Rh0.4

description: The binary ruthenium pnictides RuAs and RuP exhibit metal-insulator (MI) transition below 200 K and 270 K, respectively, and show an evidence of pseudogap formation in their metallic state accompanied with superstructure formation at 280 K and 330 K. The MI transition and pseudogap formation are suppressed with Rh doping in Ru1-xRhxAs and Ru1-xRhxP. Furthermore, Rh-doping leads to superconductivity in both of them. The optimally doped Ru0.75Rh0.25As and Ru0.55Rh0.45P show superconductivity at Tc = 1.8 K and 3.7 K, respectively. It would be of interest to further investigate the superconducting properties of Ru0.75Rh0.25As and Ru0.55Rh0.45P using muon spin relaxation and rotation (µSR) technique to explore the nature of the superconducting gap, pairing symmetry and time reversal symmetry below TC. We therefore propose to carry out µSR study on Ru0.75Rh0.25As and Ru0.55Rh0.45P.
DOI: 10.5286/isis.e.rb1710233
title: Characterising the corrosion/inhibition mechanisms of iron in different environments.

description: Offshore structures such as wind turbines and oil rigs generally comprise steel structuresessentially ferritic ironand are extremely prone to corrosion, a problem that causes huge expenditure and often the use of noxious chemicals in an attempt to prevent it. Whilst various theories have been offered as to how to limit the corrosion process, the actual mechanism of corrosion and its dependence on the particular ionic species present remain poorly understood. Better understanding of the corrosion mechanisms and dependence on different environments and ion concentrations, as well as the mechanisms of inhibition offered by various potential inhibitors are badly needed to mitigate this problem in future. This proposal aims to use neutron reflectometry to characterise these corrosion and inhibition mechanisms whilst simultaneously characterising adsorbed additive layers in situ.
DOI: 10.5286/isis.e.rb1710373
title: FePS3 magnetic and crystal structure under pressure

description: We have metallised the two-dimensional honeycomb anti-ferromagnet FePS3 at 5.5 GPa. The mechanisms for metallisation, as well as the physical properties of the metallic state, are not known. The magnetic and structural phase diagram as a function of pressure has never been measured and will offer valuable insight into this material.
DOI: 10.5286/isis.e.rb1810177
title: In-situ investigation of nitrogenation process of (Nd,Zr)Fe10Si2 alloys

description: Tetragonal R(Fe,M)12 compounds (R=rare earth, M transition metal or Si), with the ThMn12 structure, are good candidates as permanent magnet materials with reduced R content. However, some stability issues have to be overcome. Typical stabilizing elements (M=Ti, V, Mo) have a preference for the occupation of the 8i site in the structure, while Si has a preference for the 8j and 8f sites, leaving the 8i site (which corresponds to the largest Fe moment for the ThMn12 structure) fully occupied by Fe, so the RFe10Si2 shows higher saturation magnetization (~130 Am2/kg) than other compounds with a different stabilizing element. However, Si reduces the value of the Curie temperature and magnetic anisotropy, and then has a limited applicability. This drawback can be overcome by nitrogenation, which is known to enhance the Curie temperature and the anisotropy field of ThMn12 type of alloys.
DOI: 10.5286/isis.e.rb1820012
title: Uranium minerals related to geochemical storage of spent nuclear fuels: a powder neutron diffraction study

description: The safe storage of spent nuclear fuels is a complex challenge that belies a simple solution. The biggest scientific challenge is that storage must be over long periods of time, and knowledge of how the complex and interlinked chemistry changes is important to build robust safety cases for underground storage. One important uranium compound is studtite, [UO2(O2)(H2O)2].2H2O which dehydrates to metastudtite [UO2(O2)(H2O)2]. There are subtle structural changes that may impact on the chemical behaviour. In this project we aim to look at the dehydration using powder neutron diffraction to precisely locate the light atoms (oxygen and hydrogen) and explore these structural effects.
DOI: 10.5286/isis.e.rb1820117
title: Diffusion studies using methane as a probe molecule to investigate the methanol-to-hydrocarbons reaction over ZSM-5

description: Methanol-to-Hydrocarbons (MTH) is an important industrial reaction. It is thought to work through a 'hydrocarbon pool' mechanism where the hydrocarbons retained within the catalyst pores act both as the activating and deactivating species. It is known that the hydrocarbons retained within the pores increase with time-on-stream and thereby change the diffusional pathways of both reactants and products. During a previous QENS beam time allocation, methanol was used as a probe molecule to study the diffusional constraints of the catalyst pores with increasing reaction time. Due to the high activity of the catalyst, methanol had strong interactions with the acid sites present showing little movement. By using methane as the probe molecule, inert in ZSM5, we will study the diffusional characteristics of an active and a deactivated MTH catalyst.
DOI: 10.5286/isis.e.rb1820224
title: Self-assembled thermoresponsive fluoropolymer nanostructures for MRI tumour imaging

description: Nanoparticles made of polymers containing fluorine have promising applications since magnetic resonance imaging using fluorinated contrast agents (19F MRI) enables enhanced resolution and selectivity due to the negligible fluorine background in living tissues. We prepared several types of fluorinated diblock copolymers for this purpose A critical parameter is the density of 19F atoms in the core of the micelles, which has to be relatively high to ensure sufficient imaging contrast. To evaluate this density, the radius of the core and the aggregation number Ng of the micelles needs to be known to determine the number of fluorinated blocks in the core. The degree of hydration of the core related to the density also influences magnetic relaxivity of the fluorine atoms in it. SANS will be used to determine Ng and the core radius of micelles using contrast matching of the shell.
DOI: 10.5286/isis.e.rb1820282
title: The structure of solvents around 2d graphene oxide nanoparticles

description: Graphene oxide (GO) is an important starting material for developing chemically modified graphene for use in a variety of important technical applications that include energy-related materials sensors, biomedical materials, polymer compositions for fuel cells and as liquid crystals. Graphene oxide can be formed into a dispersions in solvents including water and DMF. However it is unclear why GO forms stable dispersions in some solvents and not in others. It is becoming increasingly evident that the structure of the solvents has a strong influence on particle behaviour as their dimensions approach the nanoscale. In this proposal we will use neutron diffraction to examine the structure of the water and DMF solvation shell surrounding graphene oxide nanoparticles at high concetrations. An understanding of this solvent-nanoparticle interaction will help optimise liquid crystal formation.
DOI: 10.5286/isis.e.rb1820291
title: Temperature-Dependent Analysis of Polar Nanostructures in High Temperature Relaxor Dielectrics

description: A number of relaxor ferroelectric ceramics possess a near-stable relative permittivity over a wide temperature range, making them promising materials for electronic applications under extreme conditions. The physical basis of temperature stability is not explained by current theory. Electron microscopy suggests that local phase segregation produces polar and weakly polar nano-regions in the parent crystal lattice. These regions restrict nano-polar growth and ordering on cooling, maintaining the flat temperature response. We probe this local phase segregation in a perovskite solid solution series, (1-x)(Ba0.8Ca0.2)TiO3-xBi(Mg0.5Ti0.5)O3, across the temperature range of stable permittivity (150-500°C). Neutron PDF will probe the T-dependent changes in the local atomic structure. The aim is to obtain a nanostructure model for theoretical modelling and prediction of permittivity.
DOI: 10.5286/isis.e.rb1820371
title: Dynamical properties of NH4BH4 studied using quasielastic neutron scattering

description: The proposed quasi elastic neutron scattering experiment at ISIS aims at the characterization of the dynamical properties of ammonium borohydride, NH4BH4, which possess the highest gravimetric H density (ca. 25 wt.%) of any chemical compound. The H disordered crystal structure is composed of the tetrahedral complex ions NH4+ and BH4-, which are arranged as in the fcc NaCl structure. Recent investigations revealed the presence of dynamic disorder, corresponding to very rapid reorientation of both ions, in the temperature range 100  250 K. The proposed experiment will examine the dynamics of both NH4+ and BH4- to see how they correlate and develop with respect to temperature.
DOI: 10.5286/isis.e.rb1820403
title: Polarised Neutron Reflectivity investigation of Fe+ ion irradiated Fe-15at%Cr films

description: For Fusion energy applications FeCr ferritic martensitic steels are candidate structural materials due to their radiation resistance and good mechanical properties. Thus, the understanding of the neutron irradiation effects on FeCr steels is of paramount importance for the development of radiation resistance materials. The damage induced in the material by fusion neutrons of 14 MeV can be imitated employing self-ion irradiation. Recent polarised neutron reflectivity measurements of Fe+ ion irradiation of Fe-10at%Cr films have shown an increase of the magnetic moment of the FeCr matrix with the increase of the irradiation dose. This effect is attributed to the Cr depletion of the matrix which is in indication of Cr precipitation. With the current proposal the investigation will be extended to Fe+ ion irradiated Fe-15at%Cr films, since Cr is expected to affect these phenomena.
DOI: 10.5286/isis.e.rb1820456
title: Rhamnolipids and Amphotericin B: a potential highly specific delivery system for treatment of systemic fungal infections.

description: Rhamnolipids are a type of glycolipid biosurfactant, produced as secondary metabolites by various Pseudomonas and Burkholderia species; they have been shown to possess anti-bacterial and anti-fungal activity. They can now be produced with high efficiency allowing for more economical production and industrial scalability. Numerous studies have reviewed the potential applications of biosurfactants that are useful for therapeutic applications that include cancer therapeutics and drug delivery systems. Their low toxicity, surface activity, and anti-mycotic properties (8) make them promising candidates for development of active delivery systems for anti-fungal drugs like amphotericin B (AmB). In the studies proposed here, our aim is to carry out small angle neutron scattering (SANS) experiments to determine the structure and stability of vesicles prepared from R1(/sterol) with and without AmB
DOI: 10.5286/isis.e.rb1567496
title: Development of the in-situ Electronic-Filed Application µSR Technique and Test Application to Multiferroic Systems.
DOI: 10.5286/isis.e.rb1620266
title: High-pressure studies of energetic co-crystals

description: This proposal will explore the effects of elevated pressures and temperatures on the structures of two energetic co-crystals - [CL-20:TNT] and nitroguanidine:nitropyridone. CL-20, TNT, and nitroguanidine are used in explosive formulations and as propellants.  The wider project aim is understand the types of structures formed by energetic co-crystals/salts, and discover whether  these materials have enhanced properties, e.g. reduced sensitivity to accidental initiation, improved long-term storage and thermal stability. It is important to understand the responses of such materials  to elevated pressures and temperatures, on the basis that extreme conditions are experienced during detonation processes. High-pressure structures inform us about how energy may be transferred within the material, thereby guiding the design of safer explosives and propellants.
DOI: 10.5286/isis.e.rb1620472
title: Spin wave investigations of the electron (Si) doped CeRu2Al10

description: CeRu2Al10 belongs to the CeT2Al10 family (T: Ru, Os, Fe), which exhibits Kondo-insulator behavior and high magnetic ordering temperature (TN=27K), with an unusual competition of a strongly anisotropic magnetic exchange interactions and single ion crystal field (CEF) anisotropy. In CeRu2Al10 the magnetic moment is not along the a-axis, which is the easy axis of CEF, but along the c-axis with reduced value (0.39µB). The spin wave analysis of CeRu2Al10 reveals the presence of strong anisotropy exchange, stronger along z-direction compared to xy-plane. Our recent study of electron doping (i.e. CeRu2Al10-xSix) shows a dramatic effect on the magnetic moment and its direction. The ordered state moment of the x=0.1 is ~1µB and is along the a-axis, indicating CEF governs the moment direction and anisotropic exchange has weaken. We therefore propose here to study the spin wave in Si doped CeRu2Al1
DOI: 10.5286/isis.e.rb1670566
title: Muon Spin Relaxation studies of quantum critical spin fluctuations in CeCo1-xNixIn5

description: Recently, we have studied new doped alloys CeCo1-xNixIn5 for the first time. The substitution of Ni for Co simply suppresses the superconducting phase without generating antiferromagnetic order. At around the critical concentration x = 0.25, the specific-heat, resistivity, and magnetic susceptibility show non-Fermi-liquid (NFL) behavior suggesting that CeCo1-xNixIn5 for x ≤ 0.25 is located in the proximity of the antiferromagnetic quantum critical point. muSR is a very powerful technique for studying the quantum critical magnetic fluctuations in a microscopic level. In this study, we would like to perform muSR experiments on CeCo1-xNixIn5 in order to further understand the NFL behavior at around x = 0.25. We plan to perform ZF- and LF-muSR experiments to investigate the character of the spin fluctuations under zero and weak magnetic fields.