cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2010035-1
title: Detecting O-O diatomics trapped in high energy density Li-ion battery cathode materials using Inelastic Neutron Scattering

description: The energy density of Li-ion batteries is currently restricted by the cathode material, typically a layered Li transition metal (TM) oxide. High energy densities can be accessed in Li-rich materials, such as Li1.2Ni0.13Mn0.54Co0.13O2, by oxidising the oxide ions in the crystal lattice in addition to the TMs present, however, this reaction triggers severe structural rearrangement, including suspected dimerization of oxidised oxide ions to form O-O bonds. Characterising these in the bulk of a solid inorganic material is very challenging, and conclusive identification remains elusive. We propose to use Inelastic Neutron Scattering to record the vibrational spectra of samples of Li1.2Ni0.13Mn0.54Co0.13O2 collected before and after O-oxidation across the range of frequencies expected from O-O diatomics to detect the appearance any O-O diatomic that may be present.
DOI: 10.5286/isis.e.rb2010219
title: Ruthenium models of the [FeFe]-hydrogenase active site: seeking the terminal hydride

description: The [FeFe]-hydrogenase enzymes are some of the best catalysts know for generating hydrogen. We have an ongoing programme to understand how their chemistry works, and to replicate the core 'active site' of the enzyme. Recent literature reports have shown that replacing iron by ruthenium in the enzyme can allow isolation of a long sought 'terminal hydride' intermediate. Here, we will seek evidence that this intriguing compound can be seen by muon spectroscopy.
DOI: 10.5286/isis.e.rb2010219-1
title: Ruthenium models of the [FeFe]-hydrogenase active site: seeking the terminal hydride

description: The [FeFe]-hydrogenase enzymes are some of the best catalysts know for generating hydrogen. We have an ongoing programme to understand how their chemistry works, and to replicate the core 'active site' of the enzyme. Recent literature reports have shown that replacing iron by ruthenium in the enzyme can allow isolation of a long sought 'terminal hydride' intermediate. Here, we will seek evidence that this intriguing compound can be seen by muon spectroscopy.
DOI: 10.21227/n5nn-qs45
title: Linear model

description: Simple linear model.
DOI: 10.5286/isis.e.rb2010522
title: Diffusion studies using methane to investigate the diffusional constraint in ZSM-5 samples used in the methanol-to-hydrocarbons reaction

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 diffusion pathways of both reactants and products. During a previous QENS beam allocation, both methanol and methane were used as a probe molecule. The methanol turned out to be immobile even in a reacted catalyst due to strong interactions with the acid sites whereas the methane, showed mobility but the temperatures chosen were outside the IRIS timescale. Methane is inert in ZSM5 and has been shown to be mobile, and choosing the right temperatures will help us study the diffusional characteristics of an active and deactivated MTH catalyst.
DOI: 10.5286/isis.e.rb2010522-1
title: Diffusion studies using methane to investigate the diffusional constraint in ZSM-5 samples used in the methanol-to-hydrocarbons reaction

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 diffusion pathways of both reactants and products. During a previous QENS beam allocation, both methanol and methane were used as a probe molecule. The methanol turned out to be immobile even in a reacted catalyst due to strong interactions with the acid sites whereas the methane, showed mobility but the temperatures chosen were outside the IRIS timescale. Methane is inert in ZSM5 and has been shown to be mobile, and choosing the right temperatures will help us study the diffusional characteristics of an active and deactivated MTH catalyst.
DOI: 10.5286/isis.e.rb2010658
title: From spin liquid to magnetic order ground states in anisotropic Seff=1/2 triangular rare-earth based antiferromagnets

description: In quantum magnetism significant efforts have been devoted to the search for new quantum states. In particular the Quantum Spin Liquid (QSL) state on the triangular lattice has attracted a lot of attention as it shows intriguing collective phenomena such as fractionalized excitations. We have synthesized a large amount (5g) of polycrystalline samples of a new member of the Ba6R2Ti4O17 (BaRTiO) Seff=1/2 triangular antiferromagnets family, with R = Yb, Nd and Er. Here, we propose to use muon spin relaxation to confirm the intrinsic magnetic order and follow the spin relaxation down to very low temperatures for the Er sample. The outcome of the experiment will help to understand the impact of the anisotropy on the ground state selection in the S=1/2 triangular antiferromagnet model, where QSL states have been predicted.
DOI: 10.5286/isis.e.rb2010658-1
title: From spin liquid to magnetic order ground states in anisotropic Seff=1/2 triangular rare-earth based antiferromagnets

description: In quantum magnetism significant efforts have been devoted to the search for new quantum states. In particular the Quantum Spin Liquid (QSL) state on the triangular lattice has attracted a lot of attention as it shows intriguing collective phenomena such as fractionalized excitations. We have synthesized a large amount (5g) of polycrystalline samples of a new member of the Ba6R2Ti4O17 (BaRTiO) Seff=1/2 triangular antiferromagnets family, with R = Yb, Nd and Er. Here, we propose to use muon spin relaxation to confirm the intrinsic magnetic order and follow the spin relaxation down to very low temperatures for the Er sample. The outcome of the experiment will help to understand the impact of the anisotropy on the ground state selection in the S=1/2 triangular antiferromagnet model, where QSL states have been predicted.
DOI: 10.5286/isis.e.rb2010337
title: Muon Spin Relaxation Investigation of 2D/3D Perovskite Solar Cell Materials Containing 5-AVA Cations

description: Perovskite cells are an exciting new type of third generation photovoltaics. The ‘perovskite’ layer is efficient at absorbing sunlight and only a very small amount of material is needed to make an efficient device. One of the problems of early perovskite solar cells is lack of stability of the soft perovskite material – in particular the presence of mobile ions. These ions can move so easily that they contribute to degradation. This problem is being addressed by using large organic cation additives. There is evidence that cation engineeringsupresses ion motion, which helps explain the improved stability. However, there have been very few direct measurements of ion motion in the newest 2D perovskites. We would like to use muon spectroscopy to measure iodide motion in these 2D/3D materials to prove that cation engineering causes changes to the activation energy for ion motion.
DOI: 10.5286/isis.e.rb2010337-1
title: Muon Spin Relaxation Investigation of 2D/3D Perovskite Solar Cell Materials Containing 5-AVA Cations

description: Perovskite cells are an exciting new type of third generation photovoltaics. The ‘perovskite’ layer is efficient at absorbing sunlight and only a very small amount of material is needed to make an efficient device. One of the problems of early perovskite solar cells is lack of stability of the soft perovskite material – in particular the presence of mobile ions. These ions can move so easily that they contribute to degradation. This problem is being addressed by using large organic cation additives. There is evidence that cation engineeringsupresses ion motion, which helps explain the improved stability. However, there have been very few direct measurements of ion motion in the newest 2D perovskites. We would like to use muon spectroscopy to measure iodide motion in these 2D/3D materials to prove that cation engineering causes changes to the activation energy for ion motion.
DOI: 10.5286/isis.e.rb2010815
title: Temperature Dependent Vibrational Spectroscopy of Organic Multi-ferroics

description: Organic multiferroics are important functional materials because of their potential applications as a material to address global challenges. These inexpensive, flexible, lightweight and nontoxic materials have potential applications in energy and data storage in battery and computers, respectively. In these types of materials ferroelectricity can be tuned with applied magnetic fields. Since flexibility and multi-ferroicity rare combinations, organic multi-ferroics are candidates of intense research. The dynamics of protons are considered as the key mechanisms of the functionality of these materials. In this proposal I propose to investigate temperature dependent spectroscopy of TTF-BA, an organic multiferroic materials on MAPS to understand the effect of dynamics in multiferroicic properties.This experiment will be complemented DFT based lattice and molecular dynamics simulations.
DOI: 10.5286/isis.e.rb2010815-1
title: Temperature Dependent Vibrational Spectroscopy of Organic Multi-ferroics

description: Organic multiferroics are important functional materials because of their potential applications as a material to address global challenges. These inexpensive, flexible, lightweight and nontoxic materials have potential applications in energy and data storage in battery and computers, respectively. In these types of materials ferroelectricity can be tuned with applied magnetic fields. Since flexibility and multi-ferroicity rare combinations, organic multi-ferroics are candidates of intense research. The dynamics of protons are considered as the key mechanisms of the functionality of these materials. In this proposal I propose to investigate temperature dependent spectroscopy of TTF-BA, an organic multiferroic materials on MAPS to understand the effect of dynamics in multiferroicic properties.This experiment will be complemented DFT based lattice and molecular dynamics simulations.
DOI: 10.5286/isis.e.rb2010002
title: When like-charged ions attract: How charge-defects influence the size and distribution of cationic clusters in ionic liquids

description: This study will probe the liquid nanostructures of mixtures of the ionic liquid (IL), 4-(hydroxybutyl)-pyridinium-bis(trifluorosulfonyl)-imide [HOC4Py]NTf2 and its neutral mimic 4-Phenyl-1-butanol, which are identical except that the nitrogen of the cation is replaced by a carbon, which leads to a neutral alcohol molecule. Hence, Coulomb repulsion is expected in [HOC4Py]NTf2 within the formation of cation-cation clusters but not for the neutral, which will reveal the effect of the alcohol H-bonding unambiguously. We will determine how the defects of charges and the increase of H-bonding in the IL will influence the cluster distribution and the most probable cluster structures. Furthermore, we will figure out how strongly the additional hydrogen bonding controls the subtle equilibrium between cation-cation- and cation-anion-based aggregates.
DOI: 10.5286/isis.e.rb2010002-1
title: When like-charged ions attract: How charge-defects influence the size and distribution of cationic clusters in ionic liquids

description: This study will probe the liquid nanostructures of mixtures of the ionic liquid (IL), 4-(hydroxybutyl)-pyridinium-bis(trifluorosulfonyl)-imide [HOC4Py]NTf2 and its neutral mimic 4-Phenyl-1-butanol, which are identical except that the nitrogen of the cation is replaced by a carbon, which leads to a neutral alcohol molecule. Hence, Coulomb repulsion is expected in [HOC4Py]NTf2 within the formation of cation-cation clusters but not for the neutral, which will reveal the effect of the alcohol H-bonding unambiguously. We will determine how the defects of charges and the increase of H-bonding in the IL will influence the cluster distribution and the most probable cluster structures. Furthermore, we will figure out how strongly the additional hydrogen bonding controls the subtle equilibrium between cation-cation- and cation-anion-based aggregates.
DOI: 10.5286/isis.e.rb2010776
title: Examining the relationship between PIP Membrane Content and Grp1 Surface Coverage

description: Many cell signalling events in cells are regulated by the association of Peripheral membrane proteins (PMPs) with phosphatidylinositol phosphates (PIPs) in membranes. This association frequently occurs via lipid-binding modules e.g. Pleckstrin Homology (PH) domains present in PMPs. To gain a precision structural understanding of signalling protein binding to PIP lipids under conditions which match those found in vivo and with our in silico simulations we have engaged in neutron reflectometry studies on the specific PIP-Grp1, a PH domain protein's, interaction on the eukaryotic membrane surface. We are currently approaching the publication of this data but are missing some key data sets, in particular the data sets relating to Grp1-PIP3 interactions against a series of membranes with increasing PIP content. Here we propose to gain that data to complete this study.
DOI: 10.5286/isis.e.rb2010776-1
title: Examining the relationship between PIP Membrane Content and Grp1 Surface Coverage

description: Many cell signalling events in cells are regulated by the association of Peripheral membrane proteins (PMPs) with phosphatidylinositol phosphates (PIPs) in membranes. This association frequently occurs via lipid-binding modules e.g. Pleckstrin Homology (PH) domains present in PMPs. To gain a precision structural understanding of signalling protein binding to PIP lipids under conditions which match those found in vivo and with our in silico simulations we have engaged in neutron reflectometry studies on the specific PIP-Grp1, a PH domain protein's, interaction on the eukaryotic membrane surface. We are currently approaching the publication of this data but are missing some key data sets, in particular the data sets relating to Grp1-PIP3 interactions against a series of membranes with increasing PIP content. Here we propose to gain that data to complete this study.
DOI: 10.5281/zenodo.3241953
title: Gazetteer and map of place names in Eustorgio y Clorilene (1629)

description: Output data for the project "Beyond the canon: the Byzantine genre in the Spanish baroque literature". The dataset contains a gazetteer of places (CSV) and a self-contained HTML file with a map of the places (frequencies and proximity) of the novel <em>Eustorgio y Clorilene</em> (1629). The dataset has been produced during a research visit at the Université de Genève funded by the Swiss National Science Foundation (SNSF).
DOI: 10.5281/zenodo.3241952
title: Gazetteer and map of place names in Eustorgio y Clorilene (1629)

description: Output data for the project "Beyond the canon: the Byzantine genre in the Spanish baroque literature". The dataset contains a gazetteer of places (CSV) and a self-contained HTML file with a map of the places (frequencies and proximity) of the novel <em>Eustorgio y Clorilene</em> (1629). The dataset has been produced during a research visit at the Université de Genève funded by the Swiss National Science Foundation (SNSF).
DOI: 10.5286/isis.e.rb1969003
title: Understanding the effect of Ceramide NP concentration on the skin’s long periodicity phase – relevant for atopic eczema studies

description: The skin’s barrier function is maintained by its superficial layer, known as the stratum corneum (SC). The SC consists of impermeable corneocytes coated by an intercellular lipid matrix. It is this lipid matrix that provides the only continuous pathway through the SC, and is considered the main system for the barrier function. Skin diseases, such as atopic eczema and psoriatic scales, demonstrate a compromised skin barrier, and lipid compositional differences compared to healthy skin such as a reduction hydroxyl rich ceramide (CER NP) concentration, which is often replenished with CERs with fewer hydroxyl groups. We aim to determine how the LPP structure adjusts with altered concentrations of CER NP, to mimic what is seen in diseased skin. Identifying how the structure changes with NP concentration will assist us to identify the importance of NP for lipid matrix function.
DOI: 10.5286/isis.e.rb1969003-1
title: Understanding the effect of Ceramide NP concentration on the skin’s long periodicity phase – relevant for atopic eczema studies

description: The skin’s barrier function is maintained by its superficial layer, known as the stratum corneum (SC). The SC consists of impermeable corneocytes coated by an intercellular lipid matrix. It is this lipid matrix that provides the only continuous pathway through the SC, and is considered the main system for the barrier function. Skin diseases, such as atopic eczema and psoriatic scales, demonstrate a compromised skin barrier, and lipid compositional differences compared to healthy skin such as a reduction hydroxyl rich ceramide (CER NP) concentration, which is often replenished with CERs with fewer hydroxyl groups. We aim to determine how the LPP structure adjusts with altered concentrations of CER NP, to mimic what is seen in diseased skin. Identifying how the structure changes with NP concentration will assist us to identify the importance of NP for lipid matrix function.
DOI: 10.5286/isis.e.rb2010304
title: In situ Ca-F cluster formation during crystallisation of mold fluxes

description: Mold fluxes are used as sort of ‘lubricants’ for molten steel, and are prepared as mixtures of calcite, flurite, some SiO2, and some Na: these mixtures are tailored to melt at certain temperature, providing a molten layer that works as a lubricant. These melts, at lower T, start to crystallise, forming a mineral called cuspidine and some other Ca-silicates. The very beginning of the process is the most interesting part, because what happens (likely the formation of Ca-F clusters) changes radically the rheological properties of the material, and therefore its ability to function as a lubricant. The idea behind this proposal is to first start the structure of these amorphous materials ex-situ, and then to study the onset of crystallisation from melt, looking for Ca-F clusters, which, if present and depending on their size, changes considerably the rheological properties of the material.
DOI: 10.5286/isis.e.rb2010304-1
title: In situ Ca-F cluster formation during crystallisation of mold fluxes

description: Mold fluxes are used as sort of ‘lubricants’ for molten steel, and are prepared as mixtures of calcite, flurite, some SiO2, and some Na: these mixtures are tailored to melt at certain temperature, providing a molten layer that works as a lubricant. These melts, at lower T, start to crystallise, forming a mineral called cuspidine and some other Ca-silicates. The very beginning of the process is the most interesting part, because what happens (likely the formation of Ca-F clusters) changes radically the rheological properties of the material, and therefore its ability to function as a lubricant. The idea behind this proposal is to first start the structure of these amorphous materials ex-situ, and then to study the onset of crystallisation from melt, looking for Ca-F clusters, which, if present and depending on their size, changes considerably the rheological properties of the material.
DOI: 10.5286/isis.e.rb2068066
title: Investigation of local environment of fluoride ions in bioactive glasses

description: To correlate the apatite forming ability of fluoride containing bioactive soda lime phosphosilicate glasses, in-depth understanding of local fluoride environments is essential. The silicate and phosphate structure of the glasses have been found to be unhindered in fluoride containing bioactive glasses in comparison to fluoride free base glass as analyzed through Raman spectroscopy. This indicates that the fluoride ions are not possibly bonded to silicate or phosphate units in the glasses. However, the Raman spectroscopy does not provide sufficient information about the association of fluorine ions with other alkali or Si ions. The local environment around fluoride ions needs to be investigated for the understanding of the in-vitro behaviour of the glasses.
DOI: 10.5286/isis.e.rb2068066-1
title: Investigation of local environment of fluoride ions in bioactive glasses

description: To correlate the apatite forming ability of fluoride containing bioactive soda lime phosphosilicate glasses, in-depth understanding of local fluoride environments is essential. The silicate and phosphate structure of the glasses have been found to be unhindered in fluoride containing bioactive glasses in comparison to fluoride free base glass as analyzed through Raman spectroscopy. This indicates that the fluoride ions are not possibly bonded to silicate or phosphate units in the glasses. However, the Raman spectroscopy does not provide sufficient information about the association of fluorine ions with other alkali or Si ions. The local environment around fluoride ions needs to be investigated for the understanding of the in-vitro behaviour of the glasses.
DOI: 10.5286/isis.e.rb2010307
title: Magnetic switching in the crystalline organic radical compound HbimDTDA

description: Systems that exhibit hysteretic effects intrinsically possess memory and are therefore of potential technological interest. Understanding the link between hysteresis and structure is an important theme in materials design. Recently, a remarkable new crystalline organic radical compound HbimDTDA was reported. This material exhibits bistability (i.e. memory) in its properties near room temperature. It represents a new member of a rare class of molecule-based magnets and is the first such system based on a DTDA radical. However, many questions still remain about the nature of its magnetic transition and here we propose the first local probe study of the magnetic switching effect using muSR.
DOI: 10.5286/isis.e.rb2010307-1
title: Magnetic switching in the crystalline organic radical compound HbimDTDA

description: Systems that exhibit hysteretic effects intrinsically possess memory and are therefore of potential technological interest. Understanding the link between hysteresis and structure is an important theme in materials design. Recently, a remarkable new crystalline organic radical compound HbimDTDA was reported. This material exhibits bistability (i.e. memory) in its properties near room temperature. It represents a new member of a rare class of molecule-based magnets and is the first such system based on a DTDA radical. However, many questions still remain about the nature of its magnetic transition and here we propose the first local probe study of the magnetic switching effect using muSR.
DOI: 10.5286/isis.e.rb1969001
title: Exploring the magnetic correlations in new skyrmion hosting systems

description: Magnetic skyrmions are topological protected spin textures with particle-like properties and nano-scale dimensions. In cubic bulk magnets, in the absence of a centre of symmetry, skyrmions are stabilized by the Dzyaloshinskii-Moriya interaction and occur spontaneously in a small pocket of the magnetic field - temperature, just below the transition temperature Tc. Recent theoretical studies showed that skyrmions can also exist in magnets with conventional centrosymmetric crystal lattices. We have identified a series of systems, that could potentially host skyrmions and are in the process of synthesising them. Besides lab-based characterisation, such as X-rays and SQUID magnetisation measurements, SANS measurements are required to give the final answer concerning the nature of the magnetic correlations and the stabilisation of skyrmions.