cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1920241
title: Pressure-induced structural and magnetic transitions in honeycomb ruthenate Ag3LiRu2O6

description: Honeycomb ruthenates (Ru4+, 4d4) with strong spin-orbit coupling are expected to host unconventional magnetic ground state owing to a spin-orbital-entangled Jeff = 0 state. The hitherto-known honeycomb ruthenate Li2RuO3 is, however, known to display a spin-singlet dimerization where spin-orbit coupling is inactive. By using soft-chemical reaction, we obtained an Ag-intercalated Ag3LiRu2O6 which does not show dimerization of Ru atoms. Ag3LiRu2O6 shows a Van-Vleck-like paramagnetic susceptibility as expected for Jeff = 0 states. By applying pressure of ~0.5 GPa, Ag3LiRu2O6 shows a change of magnetic ground state likely associated with modified RuO6 distortion. Furthermore, signatures of pressure-induced dimerization have been seen at a higher pressure in NMR and XRD. To reveal the pressure-induced phase transitions, we propose high-pressure neutron diffraction on Ag3LiRu2O6 on PEARL.
DOI: 10.5286/isis.e.rb1920241-1
title: Pressure-induced structural and magnetic transitions in honeycomb ruthenate Ag3LiRu2O6

description: Honeycomb ruthenates (Ru4+, 4d4) with strong spin-orbit coupling are expected to host unconventional magnetic ground state owing to a spin-orbital-entangled Jeff = 0 state. The hitherto-known honeycomb ruthenate Li2RuO3 is, however, known to display a spin-singlet dimerization where spin-orbit coupling is inactive. By using soft-chemical reaction, we obtained an Ag-intercalated Ag3LiRu2O6 which does not show dimerization of Ru atoms. Ag3LiRu2O6 shows a Van-Vleck-like paramagnetic susceptibility as expected for Jeff = 0 states. By applying pressure of ~0.5 GPa, Ag3LiRu2O6 shows a change of magnetic ground state likely associated with modified RuO6 distortion. Furthermore, signatures of pressure-induced dimerization have been seen at a higher pressure in NMR and XRD. To reveal the pressure-induced phase transitions, we propose high-pressure neutron diffraction on Ag3LiRu2O6 on PEARL.
DOI: 10.5286/isis.e.rb1920310-1
title: Paramagnetic excitations in the topological Weyl semimetal Co3Sn2S2

description: In a magnetic Weyl semimetal (WSM) with broken time-reversal symmetry, large intrinsic anomalous Hall effect is expected if the Weyl nodes are close to Fermi energy, which mostly depends on the orbital magnetism from itinerant electrons. Recently, a layered Kagomé-lattice half-metal Co3Sn2S2 with Weyl points near Fermi energy and a ferromagnetic transition around 175 K, is discovered to be an ideal ferromagnetic WSM. Our previous results on triple-axis spectrometer and time-of-flight spectrometer Merlin (RB1820002) helped us clear the three-dimensional spin exchange coupling and its spectrum of spin waves. Here we propose to do more temperature dependent measurements on the same sample measured on Merlin. The aim is to further understand the temperature evolution of the spin excitations in Co3Sn2S2 and its connection with the non-monotonic temperature dependence of anomalous Hall angle.
DOI: 10.5286/isis.e.rb1920052-1
title: INS studies with MAPS of Nafion and model compounds

description: In the archetypal hydrogenoxygen proton exchange membrane fuel cell design, a proton-conducting polymer membrane (typically Nafion) contains the electrolyte solution that separates the anode and cathode sides. How water is distributed in the Nafion membrane is a continuing subject of investigation by a range of computational, spectroscopic and imaging techniques. In a previous proposal, TOSCA was used to characterise how the water is present in the polymer as a function of concentration. In this proposal, I wish to use MAPS to observe the O-H stretch and bend modes in the same Nafion samples and to measure a series of model compounds that contain a hydrated proton as H3O+, H5O2+ and hydrated clusters of these .
DOI: 10.5286/isis.e.rb1920428
title: In situ investigation of templated polymerisation

description: Metal organic frameworks (MOFs) are a particularly interesting class of three dimensional crystalline networks formed by the self-assembly of metal ions with organic ligands. Their regular structure creates internal pores and channels, and the large internal surface area this creates makes them interesting candidates for use in hydrogen storage, gas separation and drug delivery. A new area of research is the use of MOFs as a hard template to produce a negative image of the highly porous structure in a softer material such as a polymer. There have been several reports of the adsorption of monomers into MOFs and their subsequent polymerisation in situ, but physical characterisation of the MOF/monomer composite is somewhat lacking in the field. The proposed experiments will shed light on MOF/monomers interactions, and whether these are retained post-polymerisation.
DOI: 10.5286/isis.e.rb1920428-1
title: In situ investigation of templated polymerisation

description: Metal organic frameworks (MOFs) are a particularly interesting class of three dimensional crystalline networks formed by the self-assembly of metal ions with organic ligands. Their regular structure creates internal pores and channels, and the large internal surface area this creates makes them interesting candidates for use in hydrogen storage, gas separation and drug delivery. A new area of research is the use of MOFs as a hard template to produce a negative image of the highly porous structure in a softer material such as a polymer. There have been several reports of the adsorption of monomers into MOFs and their subsequent polymerisation in situ, but physical characterisation of the MOF/monomer composite is somewhat lacking in the field. The proposed experiments will shed light on MOF/monomers interactions, and whether these are retained post-polymerisation.
DOI: 10.5286/isis.e.rb1920740
title: Rotational dynamics in the ferroelectric and giant barocaloric (NH4)2SO4

description: Barocaloric materials, in which a large isothermal entropy change is associated with a pressure induced phase transition, offer an alternative to vapour-compression technologies that rely on refrigerants which contribute both to global warming and ozone depletion. Understanding the dynamics in barocalorics under pressure is clearly vital to explaining their properties. Recently it has been demonstrated that QENS has an important role to play in understanding the molecular dynamics in colossal barocaloric plastic crystals; and building on this we wish to add to our previous studies on the lattice dynamics in ammonium sulfate, to provide a complete picture of this commercially readily available barocaloric.
DOI: 10.5286/isis.e.rb1920740-1
title: Rotational dynamics in the ferroelectric and giant barocaloric (NH4)2SO4

description: Barocaloric materials, in which a large isothermal entropy change is associated with a pressure induced phase transition, offer an alternative to vapour-compression technologies that rely on refrigerants which contribute both to global warming and ozone depletion. Understanding the dynamics in barocalorics under pressure is clearly vital to explaining their properties. Recently it has been demonstrated that QENS has an important role to play in understanding the molecular dynamics in colossal barocaloric plastic crystals; and building on this we wish to add to our previous studies on the lattice dynamics in ammonium sulfate, to provide a complete picture of this commercially readily available barocaloric.
DOI: 10.5286/isis.e.rb1910313
title: Effect of saponin-rich plant extracts on skin-mimicking model lipid bilayers

description: Plant-derived biosurfactants of the group of saponins offer an attractive alternative to synthetic surfactants because of their unique foaming and emulsifying properties combined with generally low toxicity and high biocompatibility. Many saponins are known to interact with biological bilayers and the direct motivation for the present project was a peculiar penetration of lipid layers by saponins and its consequences for potential applications in cosmetics. In contrast to small-molecular weight synthetic surfactants, which simply remove the lipids by detergent action, saponins intercalate between the lipid molecules. We plan to gather molecular-level information on the differences in mode of action on skin-mimicking lipid membranes between 5 saponin-rich plant extracts from soapwort, cowcockle, quinoa, oat and quillaja and a synthetic surfactant - sodium lauryl sulphate (SLS).
DOI: 10.5286/isis.e.rb1920128
title: Neutron scattering and selective deuteration for elucidating how lipids regulate metabolon formation

description: Plants biosynthesise valuable pharmaceutical compounds by a series of enzyme complexes (or metabolons) that work in a concerted action. Metabolons enhance substrate channeling and prevent leakage of toxic or labile intermediates and metabolic cross-talk. Extracting pure products from plats constitutes a great industrial and societal challenge, and bioengineering of moss and bacteria was come up as a very interesting way to produce these compounds. Here, we will dissect the mechanisms by which plants guide the assembly of multi-enzyme complexes. We will use synthetic biology and neutron scattering to map the lipid-protein interactions that control the formation of the dhurrin metabolon, as a model system. This will enable rational enzyme design for metabolons in heterologous hosts to boost the production of bioactive compounds. This experiment will provide the first basis for such studies
DOI: 10.5286/isis.e.rb1920128-1
title: Neutron scattering and selective deuteration for elucidating how lipids regulate metabolon formation

description: Plants biosynthesise valuable pharmaceutical compounds by a series of enzyme complexes (or metabolons) that work in a concerted action. Metabolons enhance substrate channeling and prevent leakage of toxic or labile intermediates and metabolic cross-talk. Extracting pure products from plats constitutes a great industrial and societal challenge, and bioengineering of moss and bacteria was come up as a very interesting way to produce these compounds. Here, we will dissect the mechanisms by which plants guide the assembly of multi-enzyme complexes. We will use synthetic biology and neutron scattering to map the lipid-protein interactions that control the formation of the dhurrin metabolon, as a model system. This will enable rational enzyme design for metabolons in heterologous hosts to boost the production of bioactive compounds. This experiment will provide the first basis for such studies
DOI: 10.5286/isis.e.rb1920296
title: Intra-block magnetic excitations in KFe0.8Ag1.2Te2

description: KFe0.8Ag1.2Te2 is made of 2x2 squares of Fe atoms, upon lowering temperature the system spontaneously undergoes a transition that breaks the fourfold rotational symmetry. A likely candidate that drives such symmetry breaking is the magnetic interactions within the 2x2 Fe blocks. Here we propose to study the magnetic interactions within these 2x2 blocks, and hope to shed light on similar transitions that are present in iron-based superconductors.
DOI: 10.5286/isis.e.rb1920296-1
title: Intra-block magnetic excitations in KFe0.8Ag1.2Te2

description: KFe0.8Ag1.2Te2 is made of 2x2 squares of Fe atoms, upon lowering temperature the system spontaneously undergoes a transition that breaks the fourfold rotational symmetry. A likely candidate that drives such symmetry breaking is the magnetic interactions within the 2x2 Fe blocks. Here we propose to study the magnetic interactions within these 2x2 blocks, and hope to shed light on similar transitions that are present in iron-based superconductors.
DOI: 10.5286/isis.e.rb1920296-2
title: Intra-block magnetic excitations in KFe0.8Ag1.2Te2

description: KFe0.8Ag1.2Te2 is made of 2x2 squares of Fe atoms, upon lowering temperature the system spontaneously undergoes a transition that breaks the fourfold rotational symmetry. A likely candidate that drives such symmetry breaking is the magnetic interactions within the 2x2 Fe blocks. Here we propose to study the magnetic interactions within these 2x2 blocks, and hope to shed light on similar transitions that are present in iron-based superconductors.
DOI: 10.5286/isis.e.rb1920493
title: Electrochemically Growing Hydrogels to Control Stiffness

description: At high pH many low molecular weight gelators (LMWG) are dispersed in solution. When a trigger is applied to lower the pH the gelator molecules self-assemble into one dimensional fibres ~10 nm in length. These fibres then entangle to immobilise water to form a gel. We grow gels electrochemically by oxidising hydroquinone on a glassy carbon electrode. The resulting oxidation sets up a pH gradient from low at the electrode surface to high in the bulk solution. The area of low pH triggers the self-assembly of LMWG at the electrode surface. Unique to this method the localised gelation allows for gels to be formed on patterned surfaces to any size or thickness required. Furthermore, we can control the stiffness of the gels by altering the electrochemical properties applied. We require SANS to help us identify fibre length and thickness and how this relates to the applied current.
DOI: 10.5286/isis.e.rb1920493-1
title: Electrochemically Growing Hydrogels to Control Stiffness

description: At high pH many low molecular weight gelators (LMWG) are dispersed in solution. When a trigger is applied to lower the pH the gelator molecules self-assemble into one dimensional fibres ~10 nm in length. These fibres then entangle to immobilise water to form a gel. We grow gels electrochemically by oxidising hydroquinone on a glassy carbon electrode. The resulting oxidation sets up a pH gradient from low at the electrode surface to high in the bulk solution. The area of low pH triggers the self-assembly of LMWG at the electrode surface. Unique to this method the localised gelation allows for gels to be formed on patterned surfaces to any size or thickness required. Furthermore, we can control the stiffness of the gels by altering the electrochemical properties applied. We require SANS to help us identify fibre length and thickness and how this relates to the applied current.
DOI: 10.5286/isis.e.rb1910250
title: In situ TOF-GISANS during swelling to study depth dependent nanoparticles rearrangements in nanocellulose networks

description: Biocompatible cellulose nanofibrils (CNFs) are widely used due to their attractive properties such as low density, lightweight, thermal stability, and good mechanical properties. These prerequisites make cellulose nanofibrils a promising precursor or nanostructured template material for the design of bio composites and bio-inspired sensors. To fulfill requirements of such devices, we need to fully understand the molecular architecture of cellulose nanofibrils in networks and in the presence of other nanoparticles. This knowledge would be beneficial to elucidate application of such networks for organic solar cells or other biocompatible sensor applications. Wolff et al. showed previously that time-of-flight grazing incidence small-angle neutron scattering (TOF-GISANS) is a non-destructive technique which can be used to study depth dependent the morphology in a single-shot experiment.
DOI: 10.5286/isis.e.rb1910250-1
title: In situ TOF-GISANS during swelling to study depth dependent nanoparticles rearrangements in nanocellulose networks

description: Biocompatible cellulose nanofibrils (CNFs) are widely used due to their attractive properties such as low density, lightweight, thermal stability, and good mechanical properties. These prerequisites make cellulose nanofibrils a promising precursor or nanostructured template material for the design of bio composites and bio-inspired sensors. To fulfill requirements of such devices, we need to fully understand the molecular architecture of cellulose nanofibrils in networks and in the presence of other nanoparticles. This knowledge would be beneficial to elucidate application of such networks for organic solar cells or other biocompatible sensor applications. Wolff et al. showed previously that time-of-flight grazing incidence small-angle neutron scattering (TOF-GISANS) is a non-destructive technique which can be used to study depth dependent the morphology in a single-shot experiment.
DOI: 10.5286/isis.e.rb1910313-1
title: Effect of saponin-rich plant extracts on skin-mimicking model lipid bilayers

description: Plant-derived biosurfactants of the group of saponins offer an attractive alternative to synthetic surfactants because of their unique foaming and emulsifying properties combined with generally low toxicity and high biocompatibility. Many saponins are known to interact with biological bilayers and the direct motivation for the present project was a peculiar penetration of lipid layers by saponins and its consequences for potential applications in cosmetics. In contrast to small-molecular weight synthetic surfactants, which simply remove the lipids by detergent action, saponins intercalate between the lipid molecules. We plan to gather molecular-level information on the differences in mode of action on skin-mimicking lipid membranes between 5 saponin-rich plant extracts from soapwort, cowcockle, quinoa, oat and quillaja and a synthetic surfactant - sodium lauryl sulphate (SLS).
DOI: 10.5286/isis.e.rb1920205
title: Probing of hydride phase formation of Pd nanoclusters embedded in the NH2-UiO-66 metal-organic framework

description: With this proposal, we would like to investigate a material that could be used as a catalyst for hydrogenation reactions. A catalyst acts to increase the rate of a reaction by providing an alternative route that requires a lower energy input. A hydrogenation reaction is one that occurs between molecular hydrogen and another chemical. Various metals can be used to catalyse these reactions and hydrogen can interact with them to form two different phases when interacting with the material. The role of these phases in hydrogenation reactions is highly debated. We have made a material containing palladium metal particles on the nanoscale. In order to fully understand this material and the process by which it acts as a catalyst for hydrogenation reactions we need access to neutron spectroscopy to investigate the way in which hydrogen interacts with the palladium clusters.
DOI: 10.5286/isis.e.rb1920205-1
title: Probing of hydride phase formation of Pd nanoclusters embedded in the NH2-UiO-66 metal-organic framework

description: With this proposal, we would like to investigate a material that could be used as a catalyst for hydrogenation reactions. A catalyst acts to increase the rate of a reaction by providing an alternative route that requires a lower energy input. A hydrogenation reaction is one that occurs between molecular hydrogen and another chemical. Various metals can be used to catalyse these reactions and hydrogen can interact with them to form two different phases when interacting with the material. The role of these phases in hydrogenation reactions is highly debated. We have made a material containing palladium metal particles on the nanoscale. In order to fully understand this material and the process by which it acts as a catalyst for hydrogenation reactions we need access to neutron spectroscopy to investigate the way in which hydrogen interacts with the palladium clusters.
DOI: 10.5286/isis.e.rb1920240
title: Neutron scattering study on the phonon spectra of two-dimensional metal chalcogenide InSe

description: Two dimensional (2D) metal chalcogenides are constituted by covalently/ionically bonded atomic layers that are held together via interlayer van der Waals (vdW) forces, and induce the interesting anomaly in electrical, optical and thermal properties. Therefore, this 2D material is a promising candidate in the next-generation electronic devices for energy conversion and information communication. InSe is a typical 2D vdW compounds and an n-type semiconductor with a band gap around 1.3 eV. The structure is hexagonal or trigonal. Although the physical and mechanical properties of InSe are fundamentally related to the features of chemical bonding and lattice vibration, the complete lattice dynamics are still missing. In this proposal, we want to apply inelastic neutron scattering to obtain the phonon dispersion spectra of InSe and explain the thermal, thermoelastic and transport properties.
DOI: 10.5286/isis.e.rb1920240-1
title: Neutron scattering study on the phonon spectra of two-dimensional metal chalcogenide InSe

description: Two dimensional (2D) metal chalcogenides are constituted by covalently/ionically bonded atomic layers that are held together via interlayer van der Waals (vdW) forces, and induce the interesting anomaly in electrical, optical and thermal properties. Therefore, this 2D material is a promising candidate in the next-generation electronic devices for energy conversion and information communication. InSe is a typical 2D vdW compounds and an n-type semiconductor with a band gap around 1.3 eV. The structure is hexagonal or trigonal. Although the physical and mechanical properties of InSe are fundamentally related to the features of chemical bonding and lattice vibration, the complete lattice dynamics are still missing. In this proposal, we want to apply inelastic neutron scattering to obtain the phonon dispersion spectra of InSe and explain the thermal, thermoelastic and transport properties.
DOI: 10.5281/zenodo.3358854
title: Semantic Triples from "A Collaborative, Realism-Based, Electronic Healthcare Graph: Public Data, Common Data Models, and Practical Instantiation"

description: These RDF triples (synthea_graph_exportable.nq.zip) are the result of modeling electronic health records (synthea_csv_output_turbo_cannonical.zip), that were synthesized with the Synthea software (https://github.com/synthetichealth/synthea). Anyone who loads them into a triplestore database is encouraged to provide feedback at https://github.com/PennTURBO/EhrGraphCollab/issues. The following abstract comes from a paper, describing the semantic instantiation process, and presented to the ICBO 2019 conference (https://drive.google.com/file/d/1eYXTBl75Wx3XPMmCIOZba-8Cv0DIhlRq/view). ABSTRACT: There is ample literature on the semantic modeling of biomedical data in general, but less has been published on realism-based, semantic instantiation of electronic health records (EHR). Reasons include difficult design decisions and issues of data governance. A collaborative approach can address design and technology utilization issues, but is especially constrained by limited access to the data at hand: protected health information. Effective collaboration can be facilitated by public EHR-like data sets, which would ideally include a large variety of datatypes mirroring actual EHRs and enough records to drive a performance assessment. An investment into reading public EHR-like data from a popular common data model (CDM) is preferable over reading each public data set’s native format. In addition to identifying suitable public EHR-like data sets and CDMs, this paper addresses instantiation via relational-to-RDF mapping. The completed instantiation is available for download, and a competency question demonstrates fidelity across all discussed formats.
DOI: 10.5286/isis.e.rb1910371
title: GISANS directed to study lipid bilayer structures on nanowire arrays

description: Nanowires are increasingly being used in life science to interact with living cells, for example as nanometer probes. The interaction between the cell membrane, i.e. a lipid bilayer, and the nanowires is not fully understood. In this proposal we will study the structure of the lipid bilayer with time-of-flight (TOF) grazing incident small angle neutron scattering (GISANS). We will also use the lipid bilayer on nanowires as curved model membrane and anchor membrane proteins in the bilayer. This is done to study the how the membrane proteins are affected by the curvature of the lipid bilayer.