cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1900026
title: Identifying hydrides in a rhenium hydroborylation catalyst

description: The characterization of complexes that act as catalysts for chemical transformations is an important feature in the development of new methods of use to a sustainable chemicals sector. We have developed new compounds (hydrides) of rhenium that acts as catalysts in organic chemical transformations, but have neither been able to determine the number of hydrogen atoms bound to the rhenium centre, nor their specific geometric orientation and interactions with other atoms. Unlike in X-ray diffraction, in which hydrogen atoms are nearly invisible, neutron diffraction studies would allow us to pinpoint these atoms in the overall structure with a high degree of accuracy. We would be able to build on these data to understand the bonding in this compound and to derive a whole mechanism for the catalytic reaction.
DOI: 10.5281/zenodo.2623677
title: Models and datasets for the research project Elektrizitätsnetzgekoppelte Fernwärmeversorgung 2020 (ENKF 2020)

description: Models and datasets for the research project Elektrizitätsnetzgekoppelte Fernwärmeversorgung 2020 (ENKF 2020). The project was carried out from 2016-2018 at the University of Applied Sciences Flensburg in Germany and co-funded by the Gesellschaft für Energie und Klimaschutz Schleswig-Holstein (EKSH) and Stadtwerke Flensburg GmbH.
DOI: 10.5281/zenodo.2624322
title: Test data for running snakePipes : ATAC-seq workflow

description: <strong>Test files for running snakePipes workflows</strong>

<strong>snakePipes</strong> are pipelines built using snakemake and python for the analysis of epigenomic datasets. Please refer to this link for further information on snakePipes.

This folder contains test files that can be used to run the ATAC-seq workflow under snakePipes. To test the workflow, follow the following steps : 


	Download or prepare genome fasta, indices and annotations for fruit fly (<strong>dm6</strong>) genome.
	Download and install snakePipes via `conda create -n snakePipes -c mpi-ie -c bioconda -c conda-forge snakePipes`
	Update Genome configuration file with path to indices and annotations.
	Move to this repository and run the example <strong>command.sh</strong>
DOI: 10.5281/zenodo.2624323
title: Test data for running snakePipes : ATAC-seq workflow

description: <strong>Test files for running snakePipes workflows</strong>

<strong>snakePipes</strong> are pipelines built using snakemake and python for the analysis of epigenomic datasets. Please refer to this link for further information on snakePipes.

This folder contains test files that can be used to run the ATAC-seq workflow under snakePipes. To test the workflow, follow the following steps : 


	Download or prepare genome fasta, indices and annotations for fruit fly (<strong>dm6</strong>) genome.
	Download and install snakePipes via `conda create -n snakePipes -c mpi-ie -c bioconda -c conda-forge snakePipes`
	Update Genome configuration file with path to indices and annotations.
	Move to this repository and run the example <strong>command.sh</strong>
DOI: 10.5286/isis.e.rb1810324
title: Possible spin liquids in rhombohedral pyrochlore lattices Mn2R3Sb3O14 (R = Y, La, and Lu)

description: In the context of geometrically frustrated magnets, a new family of compounds A2R3Sb3O14 (A=Mn, Mg, Zn, Co; R=rare-earth ions) has been recently discovered, in which the rare-earth R ions form a tripod kagome lattice, separated by A2+ triangular layers. Among the series of compounds A2R3Sb3O14, Mn2R3Sb3O14 stands out because it forms either a rhombohedral pyrochlore (R-3m) for R=La, Pr and Nd, or a cubic pyrochlore for R=Y. Our previous studies of magnetic properties for Mn2R3Sb3O14 exhibit the absence of the LRO, deserving in-depth studies to elucidate whether these compounds feature a spin liquid. To substantiate spin-liquid ground states in Mn2R3Sb3O14, we propose ZF- and LF-muSR experiments on the three compositions of R=Y, Lu, and La. The muSR measurements of Mn2R3Sb3O14 will elucidate the nature of ground-state spin dynamics and absence/presence of time-reversal symmetry breaking.
DOI: 10.5286/isis.e.rb1810842
title: Amorphous Micrometre-Sized Water Ice Particles for Planetary Science Experiments: Characterising Ice Phase and Surface Structures

description: We request 5 days on NIMROD to characterise the pressure and temperature dependent properties of amorphous icy particles generated in liquid ethane, as they will be used in future planet formation studies. We aim to confirm the amorphicity of the produced particles, obtain quantitative data on their specific surface area, surface roughness/diffuseness, identify potential impacts of the cryomedium on the collisional properties, and determine the pressure-temperature ranges that will make future collision experiments most relevant to planet formation conditions.
DOI: 10.5286/isis.e.rb1820204
title: Models of the [FeFe]-hydrogenase active site: raising the symmetry

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.  Building on previous work, here we will use a model with high symmetry to produce stronger signals than can be achieved using a more realistic mimic. This will help us to identify unique reactivity in our systems, and will enable us to build toward a greater understanding of the overall reaction scheme.
DOI: 10.5286/isis.e.rb1820208
title: Crystal Electric Field (CEF) Effect in Ce2Zr2O7 Pyrochlore

description: In recent years, there has been a great interest in quantum spin liquid (QSL). The QSL state is characterized by no conventional order parameter associated with a broken symmetry. It can emerge in insulators containing localized spin degrees of freedom. In three dimensional lattice, QSL state is expected in pyrochlore lattice. Ce2Sn2O7 was proposed as the first Ce-based QSL candidate, in which no magnetic order was observed down to 0.02K. However, the single crystals are not available, thus another feature of QSL - fractionalized excitation - cannot be tested in this system. We are able to synthesize single crystals of Ce2Zr2O7. It is also based on Ce3+ and has very similar behavior as Ce2Sn2O7. Thus, it is a perfect substitution of Ce2Sn2O7 to study QSL state.
DOI: 10.5286/isis.e.rb1820344
title: Local microstructure investigations of lignin-derived hard carbon

description: Sodium ion batteries (NIB) are promising alternatives to the current lithium ion batteries: sodium is cheap, sustainable, and has similar properties to lithium. Search for an effective anode for NIBs focuses on hard carbon (HC), which can be made from cheap biomass sources. HC can also be used to make carbon fibres (CF), making structural batteries possible, where CF act as both load bearers and electrodes. The structure of HC is debated, but it is accepted that it contains both amorphous and graphitic elements, and four possible Na+ storage sites have been identified. We wish to use total neutron scattering to study the relationship between HC microstructure, before and after conversion into CF, and its capacity as an anode in NIB using lignin-derived HC.
DOI: 10.5286/isis.e.rb1820370
title: Hydrogen dynamics in a series of metal borohydride ammonia inclusion compounds - Pr(BH4)3 * n NH3 (n = 4 - 7) using QENS

description: The proposed quasi elastic neutron scattering experiment at ISIS aims at the characterization of the dynamical properties of the series of coordination complexes Pr(BH4)3·nNH3, n = 4  7. The systematic variation in the number of ligands triggers changes from ionic to molecular structures which in turn influences decisively dihydrogen interaction between partly positively charged hydrogen bonded to N and partly negatively charged hydrogen bonded to B. Our goal is to determine the mechanistic aspects (i.e. spatial geometry, time-scale, activation energy) of the reorientational dynamics of the BH4 and NH3 moieties, as well to determine how they depends on n.
DOI: 10.5286/isis.e.rb1820381
title: Designing Porous Polymeric Gas Sensors

description: Porous polymer materials are important given their use in a wide variety of applications, for example detection of pollutants in the environment or security sensing of explosive or noxious gases. The porous polymeric material of interest for this particular work is known commercially as Tenax TA. It is produced by the addition of a pore creating solvent to a polymer solution, causing separation and crystallisation of a highly porous polymer matrix.  This material is already widely used in air collection of volatile organic compounds (VOCS) by the Health & Safety Laboratory (UK), however it is currently limited by its relatively low surface area and inability to adsorb molecules below a certain size. We aim to understand the mechanism by which these pores are introduced and, through this understanding, design new polymer materials of a prescribed pore size, shape and connectivity.
DOI: 10.5286/isis.e.rb1820514
title: Study of possible quantum chains in Nd2Zr2O7 in high [110] fields

description: Nd2Zr2O7 is a new candidate prominent to quantum spin ice proposed theoretically. It has a well-isolated dipolar-octupolar doublet with Ising anisotropy as the crystal field ground state of the Nd3+ ion and the long range all-in/all-out magnetic order as the collective ground state. Our previous elastic neutron scattering experiments indicate that in high (110) fields, Nd2Zr2O7 is completely separated into orthogonal sets of chains due to the cancellation of frustrated interactions, resulting in disorder and isolated quantum spin-1/2 XYZ chains. We propose to use inelastic neutron scattering to verify this scenario and investigate the possible spinon excitations.
DOI: 10.5286/isis.e.rb1820557
title: Negative muon spin rotation and relaxation for MgB2

description: In order to show a potential power of a negative muon spin rotation and relaxation (mu-SR) technique for observing local magnetic environments, we here want to propose a mu-SR experiment on MgB2. Here, negative muons are trapped by either Mg or B. The negative muons trapped by B will provide no mu-SR signal due to nuclear magnetic moment of B, while the muons trapped by Mg will do a clear mu-SR signal formed by nuclear magnetic moments of B. Therefore, we will see a local magnetic field from the Mg site. This has a significant advantage over the positive muon spin rotation and relaxation (mu+SR) technique, because positive muons are known to diffuse in MgB2 even at temperatures above 12.5 K. As a result, it is very difficult to study a dynamic behavior of the internal magnetic field, particularly at around the superconducting transition temperature (39 K).
DOI: 10.5286/isis.e.rb1710176
title: The hypersensitivity of the water phase diagram to ammonium fluoride doping

description: Water displays a highly complex phase diagram that is key to a range of critical processes, from the evolution of icy moons to that of the Earth's hydrosphere and even of life itself. Using ISIS facilities, we have recently shown that the water phase diagram is hypersensitive to ammonium fluoride doping which leads to the complete disappearance of the hydrogen-ordered ice II from the phase diagram. This phenomenon can be explained on the basis of the topologically constraint nature of ice II and the incompatibility of ammonium and fluoride ions with the ordered local structure. Building on this exciting finding we now need to further map the phase diagram of ND4F/ice mixtures and to investigate the effect of ND4F on the hydrogen ordering phase transitions from ice III to IX and ice VII to VIII. These experiments will give new insights into the origins of the complexity of condensed H2O.
DOI: 10.5286/isis.e.rb1720491
title: Understanding oxygen-muonium interaction in liquid water

description: Dissolved molecular oxygen in solution depolarizes muonium because ground-state molecular oxygen has triplet electrons and is paramagnetic. People normally remove them from sample solution as nuisance, but oxygen-muonium interaction in liquid water may be physically interesting system because liquid water is a strongly correlated, frustrated system, and microscopic diffusion and interaction mechanism between solute molecules are totally different from gas. We recently found that the muonium relaxation can be observed in air-saturated water, which led to a discovery of saturation of relaxation rate in high oxygen concentration. We propose to investigate this anomalous behavior by changing the temperature and oxygen concentration, and understand the interaction mechanism between oxygen and muonium.
DOI: 10.5286/isis.e.rb1810329
title: Cubosomes as biosensors: A kinetic study of changes to lattice parameter and particle size

description: Lipid bicontinuous cubic phases are self-assembled three dimensional lattices, consisting of a single periodic bilayer interwoven by two independent water channels. They can be dispersed in aqueous media and coated with a pluronic to form uniform particles, termed cubosomes. The size of the water channel can be tuned by varying the lipid composition. This proposal characterises changes to cubosomes in response to such variations in lipid composition on multiple length scales, i.e. the lattice parameters and overall particle size. Specifically, it will be the first kinetic study using neutron scattering to monitor the online conversion of cubosome lipid compositions as they form highly curved lipid phases. The findings are essential to fundamentally characterise diagnostic assays, under development within our lab for in vivo applications and commercialisation.
DOI: 10.5286/isis.e.rb1810840
title: Kinetics of Hydrogen Abstraction in Butane by Mu Reactivity

description: Hydrogen abstraction reactions are key steps in free radical mechanisms that dominate the combustion and atmospheric chemistry of the alkane hydrocarbons and, as such, merit study for their relevance to current environmental concerns. The lower mass alkanes also provide important test cases for H-atom reaction rate theory for polyatomic systems. Due to its remarkably light muon mass, studies of Mu reactivity provide unique tests of quantum mass effects in rate theory. Results obtained for propane suggest a reaction rate that is much faster than anticipated, with a remarkably low activation energy. This has prompted our interest in measuring the temperature dependence of the Mu reactivity with butane.
DOI: 10.5286/isis.e.rb1820184
title: Investigation of the nuclear and magnetic structures of GaV4S8-ySey materials

description: Skyrmions, nano-sized topological objects, have recently been found in GaV4S8 and GaV4Se8 materials. In the search of new Skyrmion hosting materials, we have synthesised the GaV4S8-ySey (y = 0 to 8) family of materials. In contrasts to the long range ferromagnetic ordering exhibited by GaV4S8 and GaV4Se8, a canted antiferromagnetic state is found in materials with y between 2 and 6. Here we propose to investigate the nuclear and magnetic structures of GaV4S8, GaV4Se8 and GaV4S4Se4 samples with neutron diffraction in order to explore the drastic change in the observed magnetism in this family. We will be using single crystals (SXD) for our investigations.
DOI: 10.5286/isis.e.rb1820637
title: Neutron scattering study of a triangular-lattice NaYbO2: a quantum spin liquid candidate

description: The Quantum spin liquid (QSL) state continues to fascinate the condensed matter community. This is because the spins in a QSL are highly entangled and fluctuate strongly down to zero temperature and, in its vicinity, novel states such as exotic forms of superconductivity emerge. However, experimental realization of QSL has proven difficult and possible systems with 2D or 3D topologies (triangular, kagome, pyrochlore) typically suffer from problems such as chemical disorder, magnetic defects, spatial or anti-symmetric DM anisotropy preventing the formation of QSL. Here, we propose to study a promising QSL candidate NaYbO2, comprising a perfect triangular lattice of Yb3+(S=1/2) ions and potentially free of these issues, using the most unambiguous technique to probe the QSL state, Inelastic Neutron Scattering.
DOI: 10.5286/isis.e.rb1868026
title: Investigation of Crystal and Magnetic Structures in high pressure synthesized doubly ordered perovskite multiferroics NaYMWO6 (M=Mn, Co &Ni)

description: Three new doubly ordered perovskites NaYMWO6 (M=Mn, Co & Ni) have been synthesized by high pressure and high temperature. Analysis of room temperature laboratory X-ray diffraction data of these compounds suggests possible polar (P21) structure. However, the low scattering factor of oxygen does not allow us to determine the crystal structure unambiguously. Therefore, we require neutron diffraction to locate the oxygen position accurately and hence the crystal structure. The interesting aspect of these materials is that they exhibit dielectric anomaly and electric polarization at the antiferromagnetic ordering temperature (TN = 8 - 22 K). The objectives of this proposal are to determine the crystal structure in the paramagnetic state and magnetic structures of these compounds to understand the origin of electric polarization and mechanism of magnetoelectric effect.
DOI: 10.5286/isis.e.rb1900017
title: Ir-based d-band derived superconductivity in RIr3 (R= Ce, La)

description: Very recently Sato et al., JPSJ 2018 have investigated superconductivity in the single crystals of CeIr3 (Tc = 3.4 K, which is highest among Ce compounds), which shows a weak coupling BCS regime. Further LaIr3 having no 4f-electron also exhibits superconductivity with Tc = 3.3 K, so it is an open question what is the role of 4f-electron in CeIr3? Electronic band structure calculations of LaIr3 show that Ir d-states dominate the Fermi level indicating presence of strong spinorbit-coupling with a complex Fermi surface. In this proposal, we want to perform the muon spin rotation study to investigate the pairing mechanism, time reversal symmetry and spin-fluctuations in CeIr3 and LaIr3. As other groups will also measure these interesting materials using their muon facilities, we would like to submit this proposal as a Rapid Access to get a fast publication in the high impact journal.
DOI: 10.5286/isis.e.rb1768022
title: Investigation of surface conjugation of proteins in lipid membrane using neutron reflectivity

description: Bilayer lipid membranes and their interactions with the integral or peripheral proteins serve as one of the key mechanism in various cellular functions like communication, cell defences, signal transduction etc. In the cell membranes the lipid bilayers acts as filter or switchable gate way, controlling the flow of nutrients into and metabolic wastes out of the cells and organelles. The sensitivity of these lipid molecules in the membranes to local concentration of ions changes dramatically the surface tension, stretching and bending elasticity, viscosity of the membrane and is believed to have key role in cell membrane fluidity or permeability. In this proposal, we will investigate the interaction of flexible or semi-flexible long chain proteins with the lipid monolayer which can help to predict the transport of molecules through cell membrane and the flexibility in shape/size of cells.
DOI: 10.5286/isis.e.rb1800062
title: Test of Neutron Effects On Low Power Devices

description: Neutrons are the main source of secondary-radiation induced errors in VLSI at ground level and it is foreseen that the spread use of low power devices will exacerbate their impact. The goal of this experiment is to analyze the different impact of neutron induced errors on VLSI devices when they are operating at ultra low-power and at nominal conditions. The target of the investigation will be the reliability assessment of low power SRAM and DRAM memories and low power Microprocessors. This experiment has also the goal to evaluate the setup of a possible implementation for an ESA-Bexus project which would bring the entire architecture into the neutron rich Earth's stratosphere. The specific contribution of this experiment will be to provide a clear correlation focus only on the interaction of devices with neutron flows in a controlled environment.
DOI: 10.5286/isis.e.rb1810073
title: Phase transitions in non-centrosymmetric Dion-Jacobson Phases

description: Ferroelectric materials - those which exhibit a spontaneous and switchable electrical polarization - have a wide range of applications. However materials which exhibit ferroelectric behaviour are rare because in order to exhibit a spontaneous electrical polarization, materials must adopt a non-centrosymmetric crystal structure.We have been studying a series of layered perovskite phases which adopt non-centrosymmetric structures at room temperature. It is proposed that the non-centrosymmetric structures and resulting ferroelectric behaviour arise due to a novel hybrid improper mechanism. In order to confirm this hypothesis we need to determine the structures adopted by these compounds at high temperature, because the nature of the phase transitions between ferroelectric and non-ferroelectric states is characteristic of the mechanism which leads to ferroelectric behaviour.
DOI: 10.5286/isis.e.rb1810084
title: A quantitative understanding of magneto-electrical coupling in the multiferroic compounds, CoCr2-xFexO4: A neutron diffraction study

description: The multiferroic (type II) compound, CoCr2O4 undergoes a spiral magnetic ordering and concomitant ferroelectric transition at the spiral ordering temperature (26.3 K). The spiral ordering is sensitive to the A(Co)B(Cr) and B(Cr)B(Cr) exchange interactions. Thus, by varying the cation distribution on the B sites, it is possible to tune exchange interactions and the spiral ordering, and hence the ferroelectric polarization. We propose to investigate the spirality in Fe substituted CoCr2-xFexO4 (x: 0 - 0.20 ) compounds by using the GEM diffractometer to establish a quantitative interdependence of spin spirality vs electric polarization. The expected outcome would verify the proposed theoretical spin-current model for the magnetic ferroelectricity  and would be useful to tune multiferroic properties of type II multiferroic compounds.
DOI: 10.5286/isis.e.rb1810118
title: The local structure in high-entropy alloy deuterides probed by neutron total scattering

description: High-entropy alloys (HEAs) typically contain four or more principle elements in approximately equimolar amounts. It was recently discovered by the co-proposer that a body-centered cubic HEA of TiVZrNbHf absorbs hydrogen to form a metal hydride with a hydrogen-to-metal ratio (H/M) of 2.5. Such a high H/M ratio has never before been observed for pure transition metal hydrides and requires occupation of interstitial sites that are not accessible for hydrogen in simpler alloys with the same structure. It has been suggested that the large H/M is due to large local lattice strain.The proposed project will investigate the local structure in the HEA TiVZrNbHf and the corresponding deuteride by neutron total scattering. We would also like to consider some related compounds that have varying levels of local lattice strain to investigate how this influence the short-range order in the metal matrix.
DOI: 10.5286/isis.e.rb1820598
title: Magnetic excitations in a frustrated Cairo pentagon lattice.

description: We propose to measure the high energy magnon spectrum of Bi2Fe4O9 in order to finalize a spin wave model and to classify this compound within the theoretical phase diagram of the Cairo pentagon lattice. Previous triple-axis spectroscopy (TAS) measurements showed only one excitation band whereas at least two are expected. This powder measurement will determine the energy and bandwidth of this higher band and thus determine the remaining exchange parameters which are not yet constrained by the TAS data.