cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1520013
title: Enhancing Liquid Crystal Properties

description: Liquid crystal displays are ubiquitous but they are not perfect. It is desirable to reduce the voltage required to switch a pixel from light to dark in order to reduce power consumption and extend the time between charging mobile devices.  This could be achieved by doping a normal nematic phase with particles having strong electric dipoles, an idea first put forward by Brochard and de Gennes in 1970.  Inorganic ferroelectric particles have not worked well, having a tendency to precipitate out of suspension and to lose their dipoles. This proposal represent an attempt to utilise the large dipole found in certain polypeptides. Our material has been modified to improve its solubility in nematics. The aim of the experiment is to determine whether it exists as a rod with a dipole in suspension and the degree to which it aggregates. This will be achieved by small angle neutron scattering.
DOI: 10.5286/isis.e.rb1520016
title: Encapsulation of Non-Steroidal Anti-Inflammatory Drugs Using Novel Pluronic Graft Copolymers

description: The research topic is encapsulation of a hydrophobic drug, flurbiprofen, using novel amphiphilic graft copolymers (AGCs).  The AGCs of interest are shown in Figure 1: Preliminary Small-angle neutron scattering (SANS) has been used to characterize the conformation of the P123 and P103 Pluronic graft copolymers in selective solvents such as ethanol and water in the presence of flurbiprofen.  The results indicate that, when the drug is added into the solution of grafted copolymers, an increase in the inner (Rin/Å) and outer radius (Rout/Å) is observed. Also results by diffusion NMR show a distinct decrease in the attenuation of drug (decrease in diffusion coefficient), which indicate that the drug is interacting with micelles. The proposal is being of significance in designing potential drug carriers that are not concentration sensitive.
DOI: 10.5286/isis.e.rb1520094
title: Structure of the myoglobin-trehalose-water system

description: In this proposal we will study the structure of the myoglobin-trehalose-water system. It is well known that trehalose has an excellent cryo- and bioprotective role for biomaterials, such as proteins. However, the exact mechanism of it is still widely debated, mainly because structural insights of the protein-trehalose-water system are lacking. Two main models have been proposed; the preferential hydration (or water entrapment) model, where water prefers to hydrogen bond to the protein surface, and the water replacement model, where the trehalose molecules display the water molecules at the protein surface. Our recent TGA measurements support the latter model, and we will now establish the correct structural model as well as to gain structural information of help to understand the dynamic results from a complementary IRIS experiment on the same system.
DOI: 10.5286/isis.e.rb1520095
title: Biosurfactant conventional surfactant mixing at the hydrophilic solid liquid interface.

description: The biobased economy growing substantially and pressure to reduce reliance on palm and crude oil derived materials, demand that Home and Personal Care industries develops frameworks for deploying sustainably sourced alternative materials. Biosurfactants tend to be very similar to nonionic and mild anionic surfactants but with significantly higher molecular weights. Saponins are naturally occurring glycolipids with between one and 5 sugar groups as headgroups and are of growing interest as natural detergents. We wish to understand the way that these biosurfactants mix at a more relatistic surface than the air water interface by studying their adsorption in mixtures with a conventional surfactant at the model hydrophilic glass surface.
DOI: 10.5286/isis.e.rb1520156
title: Ultra-confined two-dimensional ice with fast local diffusion at cryogenic temperatures

description: Porous media constitute a broad class of materials which play key roles in geological processes and the modern chemical industry. The properties of confined fluids may be strongly modified from their bulk counterparts. Water confined within microporous minerals presents an extreme case, where the water is trapped within cages which are not much larger than the water molecule itself. For example, water in the mineral hemimorphite forms a planar hydrogen bond network with hydroxyl groups in the crystal, producing a network of two-dimensional (2D) ice. The recent QENS study of hemimorphite provides clear evidence that the confined water undergoes fast local diffusion with characteristic times similar to bulk water at 300K, even when the mineral is cooled to cryogenic temperatures. We are proposing to study the quantum state of the water protons in this 2D ice using the VESUVIO spectrometer.
DOI: 10.5286/isis.e.rb1520330
title: Effect of steroid structure on solubilisation in a series of C12 surfactant micelles

description: The current project aims to probe (at the nanometer length scale) the relationship between the structure of a surfactant molecule, the micelles it forms in solution, and the drug molecules that its micelles can solubilise. Once obtained this understanding should allow the ration design of novel surfactant molecules to form micelles in which the drug loading is optimized. In the present study a series of structurally related steroidal drug molecules, namely 4-cholesten-3-one and adrenosterone will be solubilised in micelles formed from C12 surfactants with differing head groups. The results of the study will be complemented by molecular dynamic simulations of the drug in the surfactant micelles using the aggregation number obtained from SANS. The results of the study are essential to aiding the rational design and selection of surfactant micelles to optimise drug solubilisation.
DOI: 10.5286/isis.e.rb1520395
title: Magnetic alignment of fullerene-containing gel fibers

description: The magnetic field-driven alignment of a photoconductive gel formed by an alkylated fullerene-C60 in n-alkanes will be studied. These could find application in next-generation molecular organic electronic devices; aligning the fibres may yield a more extensive assembly with fewer defects. Contrast variation small-angle neutron scattering (CV-SANS) experiments will quantify the extent of alignment (via azimuthal integration of the 2D detector output at fixed Q) with respect to field strength under different contrast conditions, while time-resolved experiments will probe the mechanism of formation in the magnetic field. Only with CV-SANS can the contributions from the alkyl and C60 parts to the overall structure be properly separated, allowing for an uncomplicated visualisation of the gel alignment that is not accessible by other means.
DOI: 10.5286/isis.e.rb1520459
title: Night-time oxidation of meat-cooking emissions: kinetics and products of mixed organic films

description: We propose to study the two unsaturated surfactant palmitoleic acid (POA) and oleic acid (OA) and three binary mixtures (1:1) stearic acid (SA)/OA, SA/POA and OA/POA exposed to NO3. By using neutron reflection and simultaneous infra-red spectroscopy we want to study decay kinetics in real time and we aim to obtain mixed rate coefficients for POA and OA in presence of SA, as well as for POA and OA in presence of each other. These surfactants are recognized to be among the most abundant unsaturated surfactants in the atmosphere and very likely alter properties of aerosols that are of key importance for health and climate. The transformation of primary organic aerosols into oxidised aerosols is poorly understood, in particular if occurring at the aerosol surface at night. While much early work has focused on bulk processes, we aim to focus on surface reactions.
DOI: 10.25345/c59k86
title: MassIVE MSV000083663 - Proteomic characterization of intra-tumor heterogeneity in human endometrial cancer
title: Endometrial cancer (EC) is one of the most frequently diagnosed gynecological cancers worldwide, and its prevalence has increased by more than 50% over the last two decades.  Despite the understanding of the major signaling pathways driving the growth and metastasis of EC cells, clinical trials targeting these signaling pathways in human patients have reported poor outcomes.  Heterogeneous nature of EC is suspected to be one of the key reasons for the failure of targeted therapies.  However, no study so far has explored EC heterogeneity within the same patient at the proteomic level.  In this study, we isolated proteins from tumor tissue samples obtained from different sites of EC from individual patients (~2-4 samples/patient).  We then performed a SWATH-based comparative proteomic analysis, using liquid chromatography-tandem mass spectrometry (LC-MS/MS), to profile the protein content of different areas within EC tissue.  Our results highlighted an average of 1424 unique proteins in 20 patient-derived EC tissues with a confidence corresponding to a false discovery rate below 1%.  We have identified protein biomarkers that differentiate between premenopausal vs postmenopausal cancer, macroscopic vs microscopic tumor, and more vs less invasive  cancer, and DNA mismatch repair defective vs intact tumor. Furthermore, the data revealed a list of unique proteins that, for the same patient, exist only in a single EC location but are not present in other locations within the same tumor. Overall, our proteomic analysis highlighted that tumor tissue samples collected from different sites of EC within the same patient can harbor diverse protein profiles. Importantly, this study sets the foundation for further investigations into the mechanisms of endometrial heterogeneity and some of the proteins identified here may represent potential novel EC drug targets.
DOI: 10.5281/zenodo.2628063
title: Optimisation of HTT-HAP40 purification using heparin affinity chromatography - 2019/04/02

description: <strong>Project: </strong>Biophysical investigation of purified HTT protein samples

<strong>Experiment: </strong>Optimisation of HTT-HAP40 purification using heparin affinity chromatography

<strong>Date completed:­ </strong>2019/04/02

<strong>Rationale: </strong>Previous attempts to generate a much purer and homogenous HTT-HAP40 sample showed that the complex can bind heparin resin. In addition, I will incorporate helpful suggestions from scientists at the CHDI Palm Springs meeting full-length HTT research breakout group i.e. ATP wash to remove HSP proteins. The experiment will include 3 affinity chromatography steps with FLAG, heparin and NiNTA resin and finally a gel filtration step.
description: Dr. Harding is the recipient of the Huntington's Disease Society of America Berman Topper Career Development Fellowship which funds and supports this research. Dr. Harding's research is also supported with generous funding from the Huntington Society of Canada and the CHDI Foundation. The SGC is a registered charity (number 1097737) that receives funds from AbbVie, Bayer Pharma AG, Boehringer Ingelheim, Canada Foundation for Innovation, Eshelman Institute for Innovation, Genome Canada through Ontario Genomics Institute [OGI-055], Innovative Medicines Initiative (EU/EFPIA) [ULTRA-DD grant no. 115766], Janssen, Merck KGaA, Darmstadt, Germany, MSD, Novartis Pharma AG, Ontario Ministry of Research, Innovation and Science (MRIS), Pfizer, São Paulo Research Foundation-FAPESP, Takeda, and Wellcome.
DOI: 10.5281/zenodo.2628064
title: Optimisation of HTT-HAP40 purification using heparin affinity chromatography - 2019/04/02

description: <strong>Project: </strong>Biophysical investigation of purified HTT protein samples

<strong>Experiment: </strong>Optimisation of HTT-HAP40 purification using heparin affinity chromatography

<strong>Date completed:­ </strong>2019/04/02

<strong>Rationale: </strong>Previous attempts to generate a much purer and homogenous HTT-HAP40 sample showed that the complex can bind heparin resin. In addition, I will incorporate helpful suggestions from scientists at the CHDI Palm Springs meeting full-length HTT research breakout group i.e. ATP wash to remove HSP proteins. The experiment will include 3 affinity chromatography steps with FLAG, heparin and NiNTA resin and finally a gel filtration step.
description: Dr. Harding is the recipient of the Huntington's Disease Society of America Berman Topper Career Development Fellowship which funds and supports this research. Dr. Harding's research is also supported with generous funding from the Huntington Society of Canada and the CHDI Foundation. The SGC is a registered charity (number 1097737) that receives funds from AbbVie, Bayer Pharma AG, Boehringer Ingelheim, Canada Foundation for Innovation, Eshelman Institute for Innovation, Genome Canada through Ontario Genomics Institute [OGI-055], Innovative Medicines Initiative (EU/EFPIA) [ULTRA-DD grant no. 115766], Janssen, Merck KGaA, Darmstadt, Germany, MSD, Novartis Pharma AG, Ontario Ministry of Research, Innovation and Science (MRIS), Pfizer, São Paulo Research Foundation-FAPESP, Takeda, and Wellcome.
DOI: 10.5286/isis.e.rb1510174
title: In-situ studies of thermal electrochemical cells utilising transition metal sulfide cathodes and lithium-based anodes

description: Thermal batteries are used in applications were high reliability is a key requirement. They can be stored for decades and activated in less than a second. Most contemporary thermal batteries use a lithium alloy anode, a halide salt eutectic electrolyte and a metal disulfide cathode. It is the cathode that we are interested in here. Three commonly used cathodes are FeS2, CoS2 and NiS2 and have all been reported to undergo different discharge pathways eventually leading to full reduction of the transition metal.  However, discharge of these materials at temperature has never been observed in-situ and thus unknown phases or processes may be present.  We wish to investigate these materials using a modified in-situ sample environment previously developed in a project between ISIS and the University of St Andrews in which we will discharge these thermal cells while collecting NPD patterns.
DOI: 10.5286/isis.e.rb1510638
title: Understanding the decomposition of ammonia by lithium-calcium imide

description: Among light metal amide-imide catalysts for ammonia decomposition, lithium-calcium imide is the most promising candidate for practical application. Ex situ diffraction data indicate that there are changes in the catalyst composition during the reaction, and thus the precise reaction mechanism remains unclear. Here, we propose to conduct two days of neutron powder diffraction measurements on the POLARIS diffractometer to probe these changes, giving insight to the ammonia decomposition reaction by monitoring the structure of the catalyst during the reaction and examining the data for potential variations in stoichiometry and the extent of isotope exchange in the sample.
DOI: 10.5286/isis.e.rb1520032
title: A neutron diffraction study of the structural origins of anionic solubility in borosilicate simulated radioactive waste glasses

description: We will study the origins of the solubility of problematic anionic species (sulphate and chloride) in borosilicate glasses representative of real-world radioactive waste glasses. We will measure total scattering data for 12 glasses on GEM. Glasses will be prepared using 11B enriched B2O3 to keep neutron absorption at acceptable levels. Undoped, sulphate-doped and chloride-doped glasses will be studied. The results, used in combination with X-ray diffraction data, will help us to understand the effects of glass composition on the local environment of these troublesome anionic species in glasses that are truly representative of those used globally for radioactive waste immobilisation. Further value will be provided through using the data acquired for several of these glasses to guide and verify an EPSR model of complex radioactive waste borosilicate glass structure.
DOI: 10.5286/isis.e.rb1520075
title: Can SANS confirm whether dimensions from microscopy of dried gels are representative of hydrated gels?

description: Characterisation of structures formed within hydrogels is an important part of understanding their properties and how they can be used in real world applications. The real space imaging techniques widely used in the field for measurements on the nanoscale usually require the hydrogel to be dried. For gels in their fully hydrated state scattering techniques provide more representative data for the structures. Using small angle neutron scattering we will measure both hydrated and dried gel films to resolve the question of whether the size of features seen in dried film are representative of the hydrogel structure.
DOI: 10.5286/isis.e.rb1520227
title: Investigating the nature of Polar Nanoregions in Sr1-xPrxTiO3 by means of Pair Distribution Function Analysis

description: Sr0.85Pr0.15TiO3 undergoes a ferroelectric (FE) to paraelectric (PE) transition at Tm500 K. In recent experiment at ID22@ESRF a tetragonal (I4/mcm) to cubic (Pm-3m) phase transition was observed at Tc=460 K, below the FE-PE transition. Pair distribution function (PDF) analysis showed that at T=480 K the local structure still has I4/mcm symmetry, suggesting the presence of nanodomains.As a centro-symmetric space group is not compatible with FE behaviour, we suppose that the rearrangement of the oxygen cage around Pr ions gives rise to localized electric dipoles (polar nanoregions, PNR). Unlike X-ray, neutron PDF (N-PDF) can supply accurate information on interatomic distances involving oxygen ions.We aim at investigating the structure of Sr1-xPrxTiO3 samples as a function of T and x by means of N-PDF, to determine the correct local structure and prove the presence of PNRs.
DOI: 10.5286/isis.e.rb1520320
title: Crystal structure analysis for the new metal-organic framework as a hydrogen storage material by neutron diffraction under hydrogen pressure

description: New metal organic framework (MOF); C12H12CuN2O4 as a hydrogen storage material has found, and it absorb 2.6 wt% hydrogen at 70 bar. Surprisingly, the absorption curve is still upward suggesting that more hydrogen will be stored in the material. Although the crystal structure was refined by Rietveld analysis using x-ray diffraction data, the hydrogen sites and occupancies are unknown due to its low sensitivity to x-ray. The hydrogen sites are predicted by a Monte-Carlo simulation, and there are several stable sites in the materials. In order to reveal the hydrogen sites/occupancies and the maximum hydrogen capacity in the material, we have planned to perform neutron diffraction experiments under a high hydrogen pressure.
DOI: 10.5286/isis.e.rb1520411
title: Low temperature structure and magnetostructural coupling in PdCrO2

description: We plan to investigate the low-temperature structure and magnetostructural coupling in PdCrO2, which is a quasi-2D material with strongly anisotropic physical properties. It is a triangular lattice antiferromagnet ordering magnetically at 37.5 K. A characteristic temperature is found at 20 K below which an unconventional anomalous Hall effect (UAHE), a change in magnetic structure and an angle-dependent magnetic field driven phase transition are observed. Fermi surface properties indicate that a structural distortion should occur in the low temperature phases, but no neutron diffraction study has directly addressed this below 20 K. We have two main aims: (1) to confirm the low temperature crystal structure of PdCrO2 below 20 K and (2) to investigate the magnetostructural coupling at low temperatures/high fields driving the unconventional physics in this itinerant frustrated spin system.
DOI: 10.5281/zenodo.2628067
title: DWD European Weather

description: opendata.dwd.de - OpenData by Deutscher Wetter Dienst

Conditions: https://www.dwd.de/EN/service/copyright/copyright_node.html

dates and times are UTC.
DOI: 10.5286/isis.e.rb1510298
title: High temperature neutron powder diffraction studies of polymorphism in Li3+xVO4-xNx

description: Novel oxide ceramics with high values of lithium-ion conductivity at ambient temperatures are required as an essential part of the development of new lithium battery technologies with high power densities for zero emission vehicle (ZEV) applications.We have developed a novel way of making oxynitride materials, where some of the oxygen atoms have been replaced by nitrogen atoms. Traditional methods of achieving this are difficult to control and produce non-uniform materials; our strategy is much more controlled and straightforward.Using our synthesis route, we have made four specimens of lithium vanadium oxynitride, and experiments have shown that this undergoes three changes in crystal structure upon heating to 900C; we are now requesting 4 days of beamtime on the HRPD machine to fully characterise these new and exciting materials.
DOI: 10.5286/isis.e.rb1510316
title: Interaction between Residual and Applied Stresses in Dissimilar Metal Welds

description: This proposal, that is part of the Bristol-Open University-ISIS long term programme, is to undertake a series of neutron diffraction experiments to gain an understanding of the interaction between the applied and residual stresses in pre-cracked samples extracted from plates of Type 316 stainless steel welded to P91 ferritic steel.This proposal is an integral part of Indo-UK collaborative project funded by EPSRC called ¿DMW-Creep¿. One objective in this EPSRC project is to understand the underlying mechanics and physics of creep failure occurring at and near to the weld interface between two metals.
DOI: 10.5286/isis.e.rb1520119
title: Vacancy Distribution in Praseodymium Doped Ceria

description: Doped cerias are currently being used as oxide ion conducting electrolyte materials in solid oxide fuel cells (SOFCs). Depending on the nature and concentration of the dopant and the oxygen partial pressure (pO2) these materials can also act as mixed ionic-electronic conductors (MIECs). MIECs have a particular advantage for use in SOFCs as they allow for redox reaction over the whole surface of the electrode. This potentially allows for greater efficiency in these devices. Understanding the details of vacancy distribution is a key component in the elucidation of the ionic conduction mechanism and the development of these materials. A total neutron scattering study of vacancy ordering in praseodymium doped ceria as a function pO2 is proposed. Reverse Monte Carlo analysis of total neutron scattering data uniquely affords a method of characterising vacancy ordering in such systems.
DOI: 10.5286/isis.e.rb1520289
title: Magnetic order in a new quantum S=1/2 kagome antiferromagnet KCu2.5V2O7(OD)2.D2O

description: Materials which displays exotic electronic states are of great interest to fundamental science, such as the quantum spin-liquids which were theorised to behave like a sea of resonating spin states that has no preferential ordering, analogous to the liquid state. The best candidate materials for these are kagome magnets where the atomic magnetic moments make up a vertex sharing lattice of triangles. Few materials with the kagome lattice are known and thus it is always of interest when a new one is found. Here, we present a new kagome material KCu2.5V2O7(OD)2.D2O for investigation with powder diffraction on WISH. Magnetic ordering of the kagome-material vesignieite was recently observed on this beamline and similarities in the magnetic susceptibility of these two related materials suggest that the experiment could help us understand in greater detail their complex spin states.