cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1620255
title: Li-ion diffusion studies in complex oxides for Li-ion battery applications

description: A central objective of our research is to develop all solid state Li-ion batteries, which can safely and reliably operate at high voltages. To achieve this ambitious aim, it is essential that solid state electrolytes with excellent Li-ion mobilities are developed alongside high performance electrodes.  We have developed new, fast microwave synthetic routes to garnets, promising electrolyte candidates, and double perovskites, which demonstrate good electrochemical stability over repeated cycles. Our proposed experiment will use muons to probe the Li diffusion properties across this range of all solid state battery materials. This beamtime will complement the diffraction, impedance, computational and potentiostatic measurements we have already obtained and complete our picture of the Li-diffusion processes occurring in these materials.
DOI: 10.5286/isis.e.rb1620287
title: Neutron Diffraction Studies of Iron Based Electrode Materials

description: The growing implementation of renewable resources has placed increased demand for cheap, safe and efficient means of storing the energy generated. Lithium and sodium ion batteries based on iron containing materials are most cost effective and promising technologies that can successfully fill this demand. However, despite the large number of candidates, no iron based electrodes exhibit improved performance over the existing material LiFePO4, first investigated ~20 years ago. This experiment aims to investigate several extremely promising and structurally interesting positive electrode materials for sodium and lithium ion batteries, such as LiFeSO4F (tavorite and triplite), Li2FeP2O7 and NaFe[Fe(CN)6]. By developing a complete understanding of how the structural changes influence the volumetric and gravimetric energy densities, higher performing materials can be designed.
DOI: 10.5286/isis.e.rb1620365
title: Structure of Permanently Densified SiO2 Glass

description: SiO2 is a prototypical network-forming glass that can be processed under high pressure and temperature conditions to give a permanently densified glass with a density that is up to 23% greater than that of the pristine material. This low- to high-density amorphous transition has a profound effect on the material properties, but little is known about the accompanying structural changes and the associated mechanisms of network collapse. We will address this problem by using neutron diffraction to measure the structure of carefully chosen permanently densified SiO2 glasses. The results will be combined with those obtained from high-energy x-ray diffraction and 29Si MAS NMR to build realistic models for the structures by refining molecular dynamics configurations via the reverse Monte Carlo method. Hence, we will elucidate the mechanisms of topological change.
DOI: 10.5286/isis.e.rb1620390
title: Probing low temperature spin glass behaviour in Mn50Ni50-xSnx (x = 7.5-10) Heusler alloys through muon spin relaxation study

description: Investigation of spin fluctuation dynamics interactions in Heusler alloys is interesting. Depending on the nature and strength of correlations, these compounds exhibit exotic/novel ground states. In this context, the Mn50Ni50-xSnx (x = 7.5-10) Heusler alloys in the present investigation are interesting to study. Bulk measurements like DC magnetization and AC susceptibility measurements have provided some knowledge about spin correlations/dynamics. From DC and AC measurements, coexistence of super spin glass and antiferromagnetic phase has been confirmed at low temperatures, which is found to affect their physical properties such as exchange bias, significantly.  Importantly the microscopic origin of nature of spin dynamics and the possible existence of spin glass and superparamagnetic nature can be probed through the muon spin relaxation technique.
DOI: 10.5286/isis.e.rb1700010
title: Controlling Protein Adsorption on Silicon with Trivalent Ions: Understanding Re-entrant Adsorption?
DOI: 10.5286/isis.e.rb1700012
title: An ALC study of the organic ferroelectrics TTF-CA and TTF-BA (continuation)
DOI: 10.5286/isis.e.rb1700021
title: Total scattering studies of 7Li bearing polytriazine imide (PTI) carbon nitrides.

description: In this proposal total scattering measurements will be performed on a low dimensional carbon nitride (PTI) material intercalated with lithium and chlorine. These low dimensional (graphitic) materials have a variety of potential applications including as photocatalysts and as supports in fuel cells. These materials are believed to comprise linked carbon-nitride (triazine) units that form extensive two dimensional sheets with large voids. These sheets are intercalated with lithium which is possibly located between the sheets or within the voids and a variety of locations and degrees of occupancy have been suggest. The goal of this work is to perform total scattering measurements on a specially prepared (7Li)PTI material. The aim is to locate the position(s) of the lithium ions, to determine whether lithium forms within voids and the location of carbon and oxygen ions in these materials.
DOI: 10.5286/isis.e.rb1700023
title: Protein-decorated superparamagnetic iron oxide nanoparticles

description: The aim of this research is to understand the structural confirmation of dextran coated iron oxide (Fe3O4) nanoparticles in the presence of Bovine serum albumin (BSA) in aqueous solution; the effects of the dextran coating shall be investigated over a range of pH values and BSA concentrations. The experiment seeks to explore the nature of the interactions between BSA and the coated NPs, and to verify whether, the BSA forms a secondary shell or competes with the dextran for the NP surface. Preliminary SANS (Figure 1) and light scattering measurements indicate that the structure of the aggregates is unchanged upon addition of BSA, however, the size of the aggregates increased. This project is supported by the Welsh Government Sêr Cymru programme and the National Research Network (Wales).
DOI: 10.5286/isis.e.rb1700024
title: The hydration of the DOPE lipid headgroup

description: Understanding how water hydrates cellular membranes is an important aspect of understanding how water-soluble compounds - such as drugs - can cross into a cell from the blood stream.  This is especially important for the cells which make up the blood brain barrier (BBB) as these membranes are thought to be particularly well designed to exclude most highly water soluble compounds, though in reality many of these compounds do cross into the brain.  The experiments here are designed to investigate how water interacts with the head groups of the lipid DOPE which is a component of BBB cellular membranes.  We have previously investigated the hydration of the other two major components of this membrane - the PC head group and a sphingolipid - and this experiment will provide information that allows us to fully understand the hydration of these important merbranes.
DOI: 10.5286/isis.e.rb1700034
title: Combine neutron and x-ray on the study of RGD PeptideConjugated Silica Coated PbS Nanocrystals

description: This proposal is Disordered Materials Express. In collaboration IPCF-CNR, Bari,Italy, we synthesized particular coreshell (inorganic/organic materials) nanomaterials (NPs). Those NPs are emerging as revolutionary labelling materials for in vivo and deep-tissue imaging of biological targets, due to the unmatched tunability in their optical properties. The structural characterization of those NPs is still a big challenge. We performed some experiment by Small Angles X-ray Scattering (SAXS) technique getting structural information on inorganic core. Due to strong x-ray scattering of it, it should not possible to have information from organic (peptide) shell scattering. Using a previous Xpress proposal (Reference No: 1690286), we performed an experiment at NIMROD beamline and the data gave as good feedback even that the concentration and the quantity of NPs sample was not perfect.
DOI: 10.5286/isis.e.rb1710010
title: Magnetic structure investigation of Ba3CrS5 and Ba3CrSe5 using neutron diffraction

description: We propose an experiment to measure the magnetic structures of a new type of compounds consisting of one-dimensional spin chains along with inter-chain spin frustrations. These compounds include Ba3CrS5 and Ba3CrSe5. In these materials, 1D spin chains are arranged in a triangular lattice, so there exists magnetic frustration due to the special geometric structure of triangular arrangement. The measurement will be performed by using neutron diffraction techniques. This will be a crucial step for our broader research of these compounds, and our proposed work will lead to new findings in spin-chain physics and high-quality publications. We intend to measure two samples (for Ba3CrS5 and Ba3CrSe5 respectively) at different selected temperatures, by using inelastic neutron scattering facilities in ISIS Rutherford Appleton Laboratory. The whole experiment will take three days.
DOI: 10.5286/isis.e.rb1710147
title: Further investigation of the methanol to gasoline reaction over ZSM-5 using INS

description: The reaction of methanol to form hydrocarbons over zeolite catalysts is an important option for conversion of natural gas or coal to liquid fuels.  We have shown previously (RB1610409, April 2016, RB1620416, September 2016) that INS can observe the hydrocarbon species present in the pores of a working commercial catalyst.  In this project we wish to better understand the chemistry leading to deactivation of the catalyst by looking at catalysts which are partially or completely deactivated after long periods of reaction.  To help in interpret the spectra obtained in earlier experiments and in the proposed experiments we will also measure spectra from model compounds adsorbed in the zeolite.  The experiments are proposed for the MAPS spectrometer which has the highest available resolution over the energy range of interest (400-4000 cm-1).
DOI: 10.5286/isis.e.rb1710162
title: Film formation in macroRAFT latices studied by SANS

description: Latex is made from tiny polymer particles in water. Latex films are used in paints and to manufacture adhesives & inks. Latex is good for the environment, as it does not emit harmful organic solvents and meets strict EC regulations. Usually latex contains a type of soap molecule (surfactant) needed in its manufacture. Sadly, the surfactant is the source of problems in latex films, allowing water to absorb and leading to corrosion of underlying surfaces, eg steel. A new type of latex, developed in Lyon, is made with specially-designed molecules attached to the polymer particles, which eliminate the surfactants. We propose neutron scattering to look inside a latex films to see the fate of the stabilising molecules after the film formation process. This will lead to eco-friendly coatings that will block all water from passing through.
DOI: 10.5286/isis.e.rb1510038
title: INS Study of Multifunctional Catalysts (Ru, Pd-loaded Nb2O5Hx) for the Efficient Biomass Conversion

description: We request 7 days on TOSCA to carry out inelastic neutron scattering study of two novel multifunctional catalysts (Ru/Nb2O5Hx and Pd/Nb2O5Hx) for the efficient cleavage of C-O bond of phenol molecules for biomass (lignin) conversion and processing. This proposed study will investigate the vibrational spectroscopy of the catalysts, the absorption of the guest phenol molecules on catalysts and any possible reaction intermediates. In particular, this study aims to reveal the roles of residual surface ¿OH groups in the binding to the guest molecules and in the catalytic reactions. These recently-discovered multifunctional catalysts exhibit extremely high selectivity and activity for the hydrogenolysis of lignin and its derivatives, such as guaiacol, to aromatic hydrocarbons with tremendous potential market value.
DOI: 10.5286/isis.e.rb1510079
title: Investigating reversible heterolytic H2 activation  in Frustrated Lewis Acid Bases by Neutron Scattering

description: Remarkably, hydrogen may be activated for chemical reaction at room temperature using a new family of frustrated Lewis acid-base pair (FLB) materials. In these complexes  hydrogen is 'pinned' between the electron donating nitrogen and electron accepting boron atoms of the complex in a precursor complex before heterolytic cleavage of the hydrogen results in the formation of B-H and N-H hydrides. We have been using a combination of experiment and theory to understand how H2 is activated in FLB¿s. The stability of the hydrogen precursor complex is proportional to the Lewis acidity of the borane unit. Here we wish to characterize a FLB by inelastic neutron spectroscopy using the TOSCA spectrometer to follow the changes in the free-hydrogen rotational line as hydrogen becomes co-ordinated to the active site of the FLB.
DOI: 10.5286/isis.e.rb1510085
title: Investigation of glycolide-h4 and d4 at high pressure.

description: This proposal seeks to investigate the polymorphism and polymerisation of glycolide.  Glycolide is a six-memebered ring structure that polymerises into poly(glycolic acid) and is used in the co-polymer PLGA.  We seek to investigate whether we can polymerise this material through the use of pressure alone.  Futhermore we seek to investgate whether we are able to analyse hydrogenated materials using Neutron diffraction on the powder diffraction station at PEARL.
DOI: 10.5286/isis.e.rb1510292
title: Pressure-induced high-spin low-spin transition in MnS2 and MnTe2

description: Pressure induced high-spin (HS) to low-spin (LS) transition in MnS2 was speculated by Chattopadhyay and von Schnering more than twenty years ago from their high pressure X-ray diffraction investigation that showed structural phase transition accompanied by a volume collapse at Pc = 130 kbar. We did high-pressure low-temperature investigations on MnTe2 on D20 at ILL  and on PEARL at ISIS. In our D20 experiment at ILL the signal to background ratio was very small due to the large background scattering from the pressure cell. The diffraction pattern obtained on PEARL had a smaller background but we could not access low-Q magnetic reflections. Also we could not cool the pressure cell below about 90 K. The new upgrade of the PEARL high pressure diffractometer will enable us to study HS-LS transition in MnS2 and MnTe2. We request 5 days beam time on PEARL for the proposed experiment.
DOI: 10.5286/isis.e.rb1510370
title: High pressure structural studies of halogen bonded systems

description: We propose a high-pressure neutron powder diffraction study of three halogen-bonded complexes, namely trimethylamine:ICl, 1,4-dioxane:(IBr)2 and pyridine:IBr. These are some of the simplest halogen-bonded complexes. This proposal will combine and extend several earlier studies on PEARL and HRPD. For trimethylamine:ICl we will investigate the changes in the N¿I-Cl fragment up to 8 GPa and unequivocally show the first example of halogen transfer within a halogen bond. For 1,4-dioxane:(IBr)2, which adopts a different structure to similar halogen-bonded complexes of dioxane, we shall complete our investigation of the simple halogen bonded complexes of this donor molecule. For pyridine:IBr, we shall collect data sufficient to determine the structure of a previously observed high pressure phase of this complex. It is anticipated that these results will shed new light on strong halogen bonding.
DOI: 10.5286/isis.e.rb1510526
title: Following the formation of Ho2Ge2O7 pyrochlore using high-pressure neutron diffraction

description: When synthesised at high pressure and temperature, holmium germanate adopts the pyrochlore structure. Because of its geometry, materials with this structure often have exotic and interesting magnetic properties. Normally, the pyrochlore structure is only stable when the two metals are relatively similar in size, which is not the case for Ho and Ge. This explains why extreme conditions are required to make it. In this experiment we will use the Pearl diffractometer to follow the conversion of a mixture of the simple component oxides to the pyrochlore as we increase temperature and pressure. We have also recently made a sample of holmium germanate in a different crystal structure and hope to use this as a precursor phase that can be converted to the pyrochlore at lower temperature or pressure than the simple oxide approach.
DOI: 10.5286/isis.e.rb1510642
title: Morphology-activity relationships in catalysis promoted by MoOx nanoparticles

description: Metal and metal oxide nanostructures can be prepared in much different morphology (nanowires, nanobelts, nanofibres etc.) which are known to exhibit better adjustable properties in many fields compared to their conventional counterparts. As part of ongoing research in the development of more selective and efficient (overall greener) oxidation catalysts, the present proposal is part of a wider research programme (including funding grants). This funded project aims at understanding and establishing morphology-activity relationships in oxidation catalysis. So far, promising results have been achieved which deserve to be further explored. For that matter INS is crucial to understand how the same catalytic system can yield different products just by changing the morphology of the catalyst. Results will contribute to establish a rational on how the mechanism works.
DOI: 10.5286/isis.e.rb1520055
title: Investigating the structure of novel chloride-containing bioactive glasses for dental applications

description: A range of novel chlorine-containing bioactive glasses have recently been developed at Queen Mary University of London for dental and orthopaedic applications. 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 the surface charge, 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.rb1520180
title: In situ diffraction studies of cathode materials for Li ion batteries

description: Li-ion batteries are interesting because they offer high power and, as a consequence, they are preferred to aqueous-based batteries for traction applications e.g. hybrid electric vehicles (HEV). Several electrochemically active structures as cathode for Li-ion batteries have been proposed in the past years as an alternative to LiCoO2. In order to understand the factors that promote or hinder their performance as electrode materials and in situ neutron diffraction is an excellent technique due to its higher sensitivity to detect light elements compared to X-ray. We plan to investigate LiCoO2 and LiMn2O4 by in situ neutron diffraction using an electrochemical cell specifically designed for Polaris and extract relevant structural of the materials while battery cycling.
DOI: 10.5286/isis.e.rb1520230
title: Investigating the structure of bulk metallic glasses using isotopic substitution

description: We propose to undertake calcium isotopic substitution on two Mg-Zn-Ca bulk metallic glasses which show considerable promise for use as medical implants. Glasses in the Mg-Zn-Ca system have elastic moduli comparable to that of human bone, which minimises stress mismatch for orthopaedic applications and they have been shown to be biocompatible, depending on the concentration of Zn. In order to model and predict the behaviour of these materials and potentially optimise these glasses for implantation it is important to have a good understanding of the local structure and how this impacts macroscopic properties such as surface charge and corrosion. We therefore propose to undertake a detailed atomic-scale structural study of these materials by investigating compositions containing a high Zn concentration which is biocompatible and a low Zn concentration which is prone to corrosion.
DOI: 10.5286/isis.e.rb1520315
title: Probing the interactions of chitosan with lipid bilayers to elucidate its antimicrobial properties

description: Chitosan is a linear polysaccharide that is biocompatible and biodegradable. Chitosan has a number of unique chemical and biological features including its cationic nature and film forming ability, mucoadhesive, antimicrobial, and wound healing properties. It is also able to bind to lipids and fatty acids and to enhance penetration through mucosal membranes. The insolubility of chitosan in aqueous solutions at pH&gt;6.0 limits some of these potential uses, however, solubility can be improved by chemical derivatisation such as half-acetylation, methylation and glycolation. The antimicrobial properties of chitosan are well established, although the mechanism of its antimicrobial action is not fully understood. We are interested in investigating the lipid binding behaviour of chitosan and its derivatives in order to improve understanding of the polymers antimicrobial properties.
DOI: 10.5286/isis.e.rb1540004
title: NTC2015
DOI: 10.5286/isis.e.rb1569001
title: Mechanism of fibrous aggregate formation of caseinates as a function of process conditions
DOI: 10.5286/isis.e.rb1569005
title: Dynamics of chain exchange between stiff complex coarcervate core micelles (C3Ms)

description: Complex coacervates core micelles (C3Ms) are colloids obtained through the co-assembly of neutral-ionic copolymers bearing oppositely charged functional groups. These micelles exhibit a core-shell structure where the core is constituted of the polyelectrolyte blocks and the shell is made of the solvated neutral blocks. C3Ms have attracted a growing interest during the last decades, from a fundamental as well as applied point of view (e.g. for applications such as theranostics agents and as nanoreactors). We propose here to study the dynamics of chain exchange between micelles. Indeed, this topic is sparsely described in the literature and this knowledge would be very valuable, for example to better comprehend the entrapment and release properties of C3Ms.
DOI: 10.5286/isis.e.rb1610045
title: Magnetic fluctuations in an FeSe superconductor (Tc = 40K) intercalated with alkali metal hydroxide layers

description: Superconductors have many practical applications, especially in technologies that require high magnetic fields, such as magnetic resonance imaging (MRI). Efforts to find new and better superconducting materials are currently targeting materials that incorporate magnetic ions, such as copper and iron. There is evidence that magnetic interactions enhance superconductivity in these materials. We have synthesized a new class of iron-based superconductors which can be chemically tuned by intercalation of positive ions and different molecules between iron selenium layers. We propose an experiment to study the spectrum of dynamical magnetic fluctuations in a superconductor in which iron selenide layers are separated by alkali metal hydroxide layers. We aim to find out how the magnetic spectrum compares with that of other iron selenide materials and with current theories.