cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1620216
title: Enhancement of anomalous low-frequency fluctuations in Mn-doped La1-yYyFeAsO0.89F0.11 superconductors

description: Understanding the normal phase behaviour of the iron based superconductors is very important in order to shed new light on the physics of these complex materials. Mn impurities substitution on the Fe site in optimally electron doped La1-yYyLaFeAsO0.89F0.11 leads to a very rapid drop of Tc so that even a small amount of Mn is enough to completely suppress the superconductivity. 19F nuclear magnetic resonance spin-lattice relaxation time (1/T1) revealed the presence of very slow (MHz range) spin fluctuations, at temperatures above Tc, whose amplitude increase with Mn content. We thereby propose a ZF and LF muon spin rotation investigation of the low energy dynamics developing in the normal state of these materials to complement our 19F NMR studies.
DOI: 10.5286/isis.e.rb1620292
title: Growth of Nanostructured Ceria in Choline Chloride:Urea-Water Deep Eutectic Solvent

description: In our recent work we have studied formation of nanostructured cerium oxides from the choline chloride:urea deep eutectic solvent (DES). We found that the nanostructure of the ceria formed in this system is influcened strongly by the water content; changing from nanospherical to rod-like and the performance of this material in catalysis improves dramatically, alongside an increase in the microporosity of the material. Our previous experiments at room temperature demonstrate that there is a degree of solvent pre-structuring that causes reactive molecules (ie. cerium, water and urea) to show significant close-range ordering. Here we would like to determine whether or not this ordering is maintained at high temperature (relevant to synthesis), or whether domain formation in the DES is temperature dependent and also to follow the kinetics of ceria particle growth at several water contents.
DOI: 10.5286/isis.e.rb1620299
title: Structural changes in electron transfer proteins used in biophotovoltaic cells at the anode/electrolyte interface.

description: This proposal seeks to gain an understanding of the adsorption and desorption behaviour of a redox membrane protein, cytochrome c, in electrochemical cells using different anode materials, in an attempt to better understand the electron transfer mechanism for current generation that occurs in biophotovoltaic cells. Neutron reflectometry offers a unique opportunity to view the structure of the surface adsorbed protein (and subsequently monitor its desorption) whilst varying the potential of the electrochemical cell. The use of event mode is proposed to fully characterise the system during a full cycle of the cell.
DOI: 10.5286/isis.e.rb1620307
title: Low-energy excitations of the quantum critical S=1/2 ladder material Ba2CuTeO6

description: Ba2CuTeO6 is a newly discovered S=1/2 spin ladder material thought to be uniquely close to the theoretically predicted quantum critical point of the coupled two-leg spin ladder system. We have already extensively characterized the material using NMR, magnetic susceptibility, specific heat, torque magnetometry and powder neutron diffraction. Most recently we have performed inelastic neutron scattering measurements using MERLIN and observed key signatures of coupled ladder physics. The MERLIN data investigated the magnetic excitation spectrum above ~2 meV and here we plan to extend the study of the spin excitations with high-resolution measurements at lower energies to test for the presence or absence of a spin gap, as this is a key ingredient required to parameterize how close the system is to the quantum critical point.
DOI: 10.5286/isis.e.rb1620328
title: Phase Transitons and Phonon-Liquid-Electron Crystal Behaviour in Argyrodites

description: We wish to collect powder neutron diffraction as a function of temperature on four samples of argyrodites, A8GeQ6 (A = Cu, Ag; Q = S, Se), to investigate structural phase transitions, cation ordering and cation mobility. The structure at room temperature consists of tetrahedral GeQ4 units which link AQ4 units into an open structure that contains additional 3-coordinate A cations. Structural transitions are reported to occur in the temperature range 320 &lt; T/K &lt; 500. We seek to investigate the onset of copper (silver) ion mobility at the phase transition and its evolution with temperature. We believe these materials to be examples of phonon-liquid-electron-crystals, which emerging evidence suggests is linked to exceptionally low thermal conductivity and thus high thermoelectric performance.
DOI: 10.5286/isis.e.rb1620340
title: Recreating the specific colicin NRa-LPS interaction in a model bacterial outer membrane

description: The Gram negative bacterial outer membrane  protects the bacterium from external toxins such as antibiotics. This is partially responsible for Gram negative bacteria becoming the greatest emerging source of antibiotic resistance. The outer membrane is itself the target of some antibacterial agents such as polymixins  but even these are subject to resistance mechanisms. We recently discovered that another antibacterial protein, colicin N, binds to the outer membrane lipid in a novel way  that centres on the core oligosaccharide rather than the anionic phosphate groups targeted by the polymyxin family. In a recent paper we showed the importance of electrostatics in this binding and revealed that specific binding needed faults in the outer membrane model which expose the binding site. In this project we hope to define how exposure of the sugars allows for specific membrane binding.
DOI: 10.5286/isis.e.rb1620380
title: Dynamic Long Range Antiferromagnetic Order in Frustrated Perovskites, Ba2-xSrxMnWO6

description: We use chemistry to arrange unusual crystal structures that set up conflicting interactions between magnetic ions in the material.  In these compounds i is not possible for a conventional, ordered magnetic arrangement to occur and they are said to be 'frustrated'.  Instead, the ions adopt unusual configurations so that they minimise their energy as much as possible; typically freezing with some degree of disorder.  Our frustrated materials show an highly unusual form of magnetic ordering, where the long range  organisation of the magnetic ions occurs for only a few nanoseconds before disordering and then reordering.  These are exceptional as they show a highly ordered array, if viewed quickly enough, but are highly disordered if viewed for a longer period of time and this may give clues the underlying Physics of new ways of organising matter.
DOI: 10.5286/isis.e.rb1661005
title: The lattice parameter displacements in kamacite and taenite phases in metallic meteorites. A test experiment to verify its origin
DOI: 10.5517/ccdc.csd.cc21mytg
title: CCDC 1896016: Experimental Crystal Structure Determination

description: Related Article: Erwann le Coz, Hanieh Roueindeji, Vincent Dorcet, Thierry Roisnel, Jean-François Carpentier, Yann Sarazin|2019|Dalton Trans.|48|5500|doi:10.1039/C9DT00771G
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.25345/c5ps5j
title: MassIVE MSV000083660 - GNPS - Pseudomonas psychrophila strain JB418 W and M
title: Bacterial SPE extracts. Untargeted mass spectrometry data were acquired using a Thermo Q Exactive and C18 RP UHPLC. Positive polarity acquisition of LC-MS/MS.
DOI: 10.25345/c5tk8v
title: MassIVE MSV000083659 - GImap_pos_C8_7.5mint_04032019_chaoyi
title: apply C8 column, 7.5 run to feces, small intestine and large intestine samples from mice under positive polarity mode in ddMS2.
DOI: 10.5286/isis.e.rb1510195
title: Copy of: Search for density and diffusivity water-like anomalies in a ionic melt

description: Many network-forming liquids exhibit water-like thermodynamic and kinetic anomalies,  the most obvious of which concerns the presence of a regime of anomalous densities as well as an increase in molecular mobility with increasing density, witnessed by a diffusional anomaly which corresponds to a regime in which the diffusivity increases as a function of density, in stark contrast to the behaviour of simple liquids. Molten BeF2 represents  a close structural and thermodynamic analogue to silica which because of the weaker Be¿F interaction, shows both  melting (1076 K) and glass-transition (580 K)  points at significantly lower temperature than silica making the regime where anomalous behaviour are predicted  by simulations amenable to experiment. Here we wish to propose to conduct a diffraction and quasielastic scattering study aiming to confirm the simulation results.
DOI: 10.5286/isis.e.rb1510485
title: Probing the interactions of aqueous hydrophobically-modified microgel particles with non-polar co-solvents

description: A recent LOQ experiment revealed that co-monomers are homogenously distributed within regions of colloidal poly(NIPAM) microgel particles. This proposal has two aims: (1) refine the previous results using the larger Q range available in SANS2D to obtain data for entire particles; (2) probe how hydrophobic co-monomer incorporation influences how aqueous poly(NIPAM)-based microgels interact with non-polar co-solvents (e.g. ethanol, hexanol, decanol) to assess their suitability for applications requiring affinity for hydrophobic materials (e.g. oil removal from water). Systematic use of deuterated NIPAM/co-monomers/co-solvents will permit contrast matching to study component local distribution. Understanding how co-monomer distribution and particle/co-solvent interactions relate to co-monomer nature/particle properties will aid development of microgels tuned to ¿hydrophobic¿ applications.
DOI: 10.5286/isis.e.rb1520122
title: Inelastic neutron scattering for biomaterials prepared by sol-gel technology

description: Graphene and graphene oxide (GO) layers have become a hotspot so far and have been actively investigated to build new composite materials. The presence of abundant epoxide, hydroxyl and carboxylic groups on the GO basal plane could provide enormous reactive sites for chemical interactions. For that reason, calcium phosphates/graphene oxide (CaP-GO) bio-composites at different compositions were prepared by using the sol-gel technology in order to obtain a good distribution of CaP nanoparticles in the GO sheet. Motivated by the good results obtained by process synthesis and by preliminary investigations, we are determined to explore the vibrational dynamics and the effective chemical interactions between the components.
DOI: 10.5286/isis.e.rb1520242
title: Unraveling the structural order of amorphous calcium carbonate using inelastic neutron scattering.

description: Calcium carbonates make up some of the most abundant minerals in the world. They are of great importance in geology and in the field of biomaterials as well as having several industrial applications. Despite the high interest, detailed structural information on several calcium carbonates still does not exist. This is especially true for amorphous calcium carbonate, a kinetically stabilized intermediate, also in biological mineralization. Therefore, solving the structure of ACC would increase our understanding of the formation of complex hierarchical biomaterials. Traditionally this has been attempted with MAS-NMR, EXAFS, RAMAN and many other techniques. However, this only gives information on the closest coordination sphere. By performing Inelastic neutron scattering on standardized ACC we intent to characterize the dynamics of ACC with emphasis on the structure of water inside the ACC.
DOI: 10.5286/isis.e.rb1520301
title: Phase evolution in the transition from epsilon to gamma glycine

description: Glycine, the simplest naturally-occurring amino acid, exhibits unusually extensive phase diversity. Three polymorphs are known under ambient conditions.  Each shows different behaviour at high pressure, the beta and gamma forms transforming to the delta and epsilon phases, respectively.    On release of pressure the epsilon phase transforms back to the gamma phase via two new phases. The zeta phase produced initially is short-lived and its structure remains unsolved. This form appears to develop into an expanded form of the epsilon phase (the epsilon-prime phase), which then transforms into the gamma phase. The zeta and epsilon? phases have both been observed in previous beamtime on PEARL, but the data sets suffer from poor statistics. The aim of this beam time is to collect data on both phases suitable for structural analysis of this very unusual sequence of phase transitions.
DOI: 10.5286/isis.e.rb1520387
title: Local atomic and magnetic structure of multiwall carbon nanotubes continuously filled with cementite

description: We propose to study a novel nanostructure consisting of multi-walled carbon nanotubes continuously filled with a single crystal of Fe3C using total neutron scattering on NIMROD. The high-purity magnetic core, protected from degradation by the carbon layer, displays anomalous magnetic properties including marked steps in the hysteresis curve and reduced coercivity at low temperatures. These are potentially relevant to technological applications including magnetic data storage and hyperthermia cancer therapy; yet their structural causes are unknown. Our data, modelled using PDFgui and RMCprofile refinement, will provide crucial information for understanding the local magnetic and atomic structure that determines this peculiar behaviour. They will also form part of a broader project aimed at developing methods to accurately model total scattering from nanomaterials.
DOI: 10.5286/isis.e.rb1520416
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.rb1520486
title: Neutron Total Scattering of Crystalline Materials in the Gigapascal Regime

description: Over the past few years, extensive developments have been made in the use of neutron diffraction for structural studies of liquids and amorphous materials at high pressure. Collection of such data is complicated at high pressure as there is a need to measure data with high counting statistics from small sample volumes and which are free from contamination by the anvils and gasket. In this proposal we are asking for time to take the existing data collection strategies one step further and move towards developing the capability for collection of quantitative total scattering data from crystalline samples in the gigapascal regime. Our ultimate aim is to collect data which can be analysed using the reverse Monte Carlo (RMC) method to obtain atomistic models that are consistent with both local and average structure.
DOI: 10.5286/isis.e.rb1610015
title: The formation of elongated aggregates in supercritical CO2 through the mixing of hybrid fluorocarbon-hydrocarbon surfactants.

description: This proposal involves manipulating the curvature of aggregated polar materials in supercritical CO2 (scCO2) by tuning the mixing ratio of fluorocarbon (FC) and hydrocarbon (HC) amphiphiles that act as headgroup-free surfactants. This allows for the formation of elongated aggregates able to thicken CO2 and improve viscosity for applications like enhanced oil recovery (EOR). Oil fields typically contain large quantities of metal ions and seawater that can affect the morphology and stability of surfactant aggregates, which in turn reduces the effectiveness of CO2-EOR. This SANS study will provide important information enabling the development of novel, EOR-oriented, CO2-thickeners, which are insensitive to ionic strength, the nature of metal ion contaminants and the quantity of water present.
DOI: 10.5286/isis.e.rb1620020
title: Muon-induced soft errors in advanced Flash Memories

description: The feature size of Flash memories has been aggressively scaled. As a result, the memories built with this technology have the largest capacity in the semiconductor industry, but at the same time have become sensitive to internal and external disturbs. We plan to expose different Flash memories at ISIS, to study the response of these devices to the muon beam provided by the RIKEN-RAL line, which produces muons with energies within the terrestrial muons spectrum. Samples with both NAND (with a feature size down to 16-nm) and NOR (down to 45 nm) architecture will be exposed to muons and results will be compared with those previously obtained with ionizing particles with larger linear energy transfer, such as alpha particles and heavy ions. The analysis will be focused on Floating Gate (FG) errors, in order to understand if muons can be a significant threat to data integrity at sea level.
DOI: 10.5286/isis.e.rb1620105
title: Ba2CoOsO6 and Ba2NiOsO6 6L-tigonal double perovskites: a magnetic structure investigation

description: The crystal structures of Ba2(Co,Ni)OsO6 compounds have been refined using a combination of high- resolution S-XRD (collected at the Australian Synchrotron) and NPD (Echidna-ANSTO) data. Magnetic susceptibility measurements reveal dramatically different behavior for the two oxides. Ba2CoOsO6 shows two magnetic events, and the low temperature NPD data demonstrates the presence of long range magnetic order (AFM collinear structure), although the signal-to-noise of the data is insufficient to establish how the magnetic structure evolves through the two transitions. Whilst the susceptibility curves of Ba2NiOsO6 show a single transition, the PND measurements show no indication for additional magnetic peaks what prevents us from resolving the magnetic structure. We anticipate the higher quality data available using WISH instrument will enable us to understand the both magnetic structures.
DOI: 10.5286/isis.e.rb1620300
title: Magnetic field controlled quantum criticality in La2-xSrxCuO4

description: The application of a magnetic field offers a unique way to control a quantum critical point in some systems.  For underdoped high temperature cuprate superconductors (HTS), magnetic field suppresses the superconductivity and therefore enhances the order parameters of the competing charge density wave (CDW) and spin density wave (SDW) phases.  Here we propose to investigate the effect of a magnetic field on a HTS system which is at the critical doping for the disappearance of SDW order.  This will yield a field controlled quantum critical point such that at H=0 and T=0 system is quantum critical. We will investigate how the spin correlations change with T and H as we approach the quantum critical point.
DOI: 10.5286/isis.e.rb1620336
title: Investigation of Au/C catalysts for the acetylene hydrochlorination reaction by inelastic neutron scattering spectroscopy

description: The hydrochorination of acetylene is an important industrial reaction in the manufacturing of polyvinyl chloride. The current mercuric chloride catalyst is currently being replaced with a more environmentally friendly gold supported on carbon catalyst. We wish to investigate the surface functional groups of gold supported on acid treated carbon. This material can be a highly active catalyst in the acetylene hydrochorination reaction, depending on the acid treatment of the carbon support. A key objective would be to measure the inelastic neutron spectra of carbons with different acid treatments and correlating the observed surface species with the known activity of these catalysts. This would help us rationally design better catalysts in the future. Also we wish to record the spectrum of acetylene bound to the gold on carbon catalysts in order to help understand the reaction mechanism.
DOI: 10.5286/isis.e.rb1620430
title: Structure and gelation in PVDF-based polymer systems for Li-ion battery applications

description: Lithium ion batteries are the power source of choice for portable electrical devices owing to performance in terms of high specific capacity and reliability. Liquid electrolyte in Li-ion batteries can cause significant fire hazards, and requires a rigid container making manufacture complex and expensive. Leeds has a continuous extrusion lamination process for manufacturing Polymer Gel Electrolytes based on the polymer poly(vinylidene fluoride) dissolved in organic liquids which provides advantages in safety while providing flexible batteries at low cost. Though successfully demonstrated the processing conditions are not optimised. To successfully develop this technology, it is necessary to determine both the structures formed in the gel system as a result of processing parameters (concentration, temperature and speed) and their relation to overall battery performance.
DOI: 10.5286/isis.e.rb1620443
title: Studies of propene formation by gasoline cracking in steamed ZSM-5 by QENS

description: Fluidised Catalytic Cracking (FCC) units (shown below) are one of the major conversion units in modern petrochemical refineries. ZSM-5 additives. These are used in FCC units to convert gasoline (mainly gasoline olefins) into lighter C3 and C4 olefins (propene and butenes).  Propene is a key feedstock for downstream petrochemical industry and plays a major role in a variety of polypropene products in the market.  There is a global supply shortage of propene and improving propene yields from FCC units is seen as one strategy for meeting that supply gap. This proposal, and a parallel INS proposal, aims to understand how steam dealumination of ZSM-5 (which generates the working catalyst) modifies the diffusion of a model long-chain alkene reactant (1-octene) and the product, propene.
DOI: 10.5286/isis.e.rb1700031
title: Hydride conductivity in La2LiHO3

description: The arrangement of atoms in a solid, its crystal structure, is of key importance for its chemical and physical properties. This includes type of atoms are present, their relative positioning, are they fixed or can some become mobile as temperature is increased? In particular, for novel compounds not earlier studied, or to classes of materials where current insight is limited, it is desirable to gain insight in composition - structure - property relations. This is a fundamental basis in the search for better materials for technologies. The current proposal addresses such issues for a less studied class of materials, hydride oxide, that may find applications in electrochemistry (batteries for instance) or in fuel cells for energy conversion. The main objective is to learn how the two different types of anions, hydride and oxide anions, are distributed and move in the solid compound.