cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1810412
title: Total scattering from polymer solution as a basis for molecular modelling development.

description: Using computers to design molecules is a methodology widely adopted in drug discovery to identify targets for synthesis.  As molecules increase in size, more computing power is needed to work out the structure, limiting the modelling of large flexible molecules like proteins and polymers, and especially these molecules in solution. Progress has been made modelling proteins starting from known structure in the crystalline state, but for polymers (highly flexible, non-crystallising), the challenge is very much greater. The need for experimental data to develop and validate computational methods is known, but obtaining data containing sufficient detail is its own challenge.  Here we will use neutron scattering methods to give detailed information on polymer solutions, from the conformation of the polymer molecule as a whole, to the interaction of segments with individual solvent molecules.
DOI: 10.5286/isis.e.rb1810596
title: Exploring magnetic frustration in a square-lattice metallic system: spin fluctuations in Fe-doped CaCo2As2.

description: Spin liquid is a novel phenomena that can arise due to magnetic frustration. Magnetic frustration occurs if the competing interactions cannot be mutually satisfied, giving rise to many identical magnetic ground states. Spin liquids are very interesting as it can lead to many exotic (e.g. superconductivity) and anomalous properties in the condensed matter system. Magnetic frustration and spin liquids are extensively discussed in insulators but less understood in metals. Our recent finding of a unique metallic frustrated compound, from study of its spin dynamics, suggests the possibility of spin liquids in metals and inspires further explorations. We propose to study spin dynamics of another potentially frustrated metal that does not order magnetically similar to spin liquids. This is another step in our effort of understanding magnetic frustration and spin liquids in metallic system.
DOI: 10.5281/zenodo.2625005
title: Concrete mixed mode fracture test CARPIUC Benchmark « Interactive loadings » IT1, IT2 & IT3

description: The following data can be used for <strong>benchmarking numerical simulations of crack propagation test on quasi-brittle materials</strong>.

Three crack propagation tests are proposed, inspired to some extent by the well-known Nooru-Mohamed tests. They present <strong>initiation, propagation, reorientation, link-up and branching</strong>. The goal is to compare your simulation results with the measured <strong>crack paths</strong> and <strong>force-displacement curves</strong>.

The input data consists in specimen geometry, experimentally determined material properties (Young modulus, tensile strength, compressive strength and fracture energy) and the <strong>measured boundary conditions</strong>.
DOI: 10.5281/zenodo.2625006
title: Concrete mixed mode fracture test CARPIUC Benchmark « Interactive loadings » IT1, IT2 & IT3

description: The following data can be used for <strong>benchmarking numerical simulations of crack propagation test on quasi-brittle materials</strong>.

Three crack propagation tests are proposed, inspired to some extent by the well-known Nooru-Mohamed tests. They present <strong>initiation, propagation, reorientation, link-up and branching</strong>. The goal is to compare your simulation results with the measured <strong>crack paths</strong> and <strong>force-displacement curves</strong>.

The input data consists in specimen geometry, experimentally determined material properties (Young modulus, tensile strength, compressive strength and fracture energy) and the <strong>measured boundary conditions</strong>.
DOI: 10.5286/isis.e.rb1569004
title: Magnetic fluctuations in the cubic helimagnet FeGe
DOI: 10.5286/isis.e.rb1569006
title: In-situ measurement of fibrous aggregate formation of meat analogues
DOI: 10.5286/isis.e.rb1600042
title: Antimicrobial peptide folding and unfolding in solution
DOI: 10.5286/isis.e.rb1600055
title: Investigation of a novel mechanism of antibiotic resistance
DOI: 10.5286/isis.e.rb1610211
title: Ion Layering at the Graphene Electrode Surface for Supercapacitors

description: This proposal aims to combine the approaches of several successful recent neutron reflection studies by our group to directly measure ion layering at electrode surfaces. In this experiment we aim to see the effect of an applied potential on ion layering by an ionic liquid at a graphene electrode. The impact of a successful experiment would be significant  understanding the structures adopted by the ions at the electrode surface of a supercapacitors can be used to improve their capacitance/performance.
DOI: 10.5286/isis.e.rb1610215
title: Co-adsorption of monoclonal antibodies and non-ionic surfactants at the air/liquid interface

description: Nonionic surfactants usually do not show affinity to proteins and they work via competitive surface and interfacial processes in a binary mixture with protein. However, we show in this work that Tween 80, a much bigger nonionic molecule than C12E5, with an oleyl chain, could initiate interaction possibly via the hydrophobic effect, evident from the surface tension plots. We propose to examine their surface co-adsorption processes by neutron reflection to gain direct structural evidence of the interaction, as this is a rather new observation from such systems. We request 4 days of Inter beam time (weak signal and low Q range needed) to exploit the contrast variations by using deuterated Tween 80 in combination with 3 different water contrasts (weak signals under some contrast combinations). The proposed measurements will enable us to analyse the structures via the kinematic approach.
DOI: 10.5286/isis.e.rb1620315
title: Diamond nanoparticles: a bright future for nano-composites?

description: Conductive polymers (CP) show desirable physicochemical properties, with CP-based nanocomposites being manufactured for various applications i.e. sensors The filler particles (FPs) used for nanocomposition modify the functional properties of the CP matrix and induce changes in the nanocomposite properties, especially regarding interaction between the nanoparticle and polymer Consequently the structure/mobility of the polymer network will be altered compared to the bulk. Understanding the influence of FPs on chain mobility/structure is key for future device application/synthesis We ask to use incoherent neutron spectroscopy (IRIS) to better understand the interplay between FPs and CP chain dynamics/structure Three nanodiamond FP composite materials will be studied (PANI, PPy, PEDOT) between 10-550K. Our neutron results will be likened to results collected using other experimental methods
DOI: 10.5286/isis.e.rb1700073
title: Understanding the interactions between organic template and metal cations to assemble zeolite frameworks

description: Zeolites are highly crystalline aluminosilicate materials which are characterised by their microporosity and open framework structures. Due to their porosity, zeolites have a variety of applications including catalysis, hydrocracking, ion-exchange and as drug release materials. We intend to use inelastic neutron scattering (INS) spectroscopy on the TOSCA instrument to probe the OSDA species in the zeolite structures. In each case a different metal cation can be coordinated within the cavity of the 18-crown-6 ether molecule, therefore influencing the molecular vibrations. In addition to this, we aim to observe vibrations of the cation within the cavity and the cations within the framework. This will give an indication as to what cation is occupying the crowns cavity, allowing us also to identify its possible shape and interaction with the zeolite framework.
DOI: 10.5286/isis.e.rb1710015
title: Magnetic and electronic orders in MnFe3O5

description: A recent exciting development in magnetic materials was the discovery of a new iron oxide, Fe4O5, using high temperature and high pressure. A very recent structural study has reveal an incommensurate charge order at 150 K below which dimeron and trimeron like groups of Fe ions are formed. Using high pressure and temperature methods, we have synthesised a new analogue, MnFe3O5.  Magnetic susceptibility data reveal a broad Curie transition at TC = 150 K and a further magnetic and structural transition at 350 K. We request 2 days on WISH in order to collect high resolution powder neutron diffraction patterns from a 50 mg sample of MnFe3O5 over a wide temperature range (10-400 K). These data will be used to determine the magnetic structure and any accompanying structural changes.
DOI: 10.5286/isis.e.rb1710044
title: The magnetic structures of RMn7O12 (R = Nd, Sm, Dy, Y)

description: Materials with the perovskite crystal structure are ubiquitous in condensed matter physics. Despite being known for several years, the quadruple perovskites, which afford superior chemical flexibility, have only recently found significant attention. They display a variety of technologically relevant properties such as multiferroicity and low-field magnetoresistance, as well as entirely novel electronic states. For the first time we have synthesised the Ce, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, and Y rare-earth quadruple perovskite manganites. Through bulk characterisation we have found three distinct modes of electronic ordering across the series, which is always closely linked to magnetic order. Here, we propose a comprehensive neutron powder diffraction study to solve the magnetic structures  key to developing a physical model of these topical materials.
DOI: 10.5286/isis.e.rb1710058
title: Simultaneous INS and Raman spectra of centropolyindanes.

description: The family of centropolyindanes are created by edge-wise fusing of the cyclopentane ring of several indane units (D. Kuck, Chemical Reviews 2006, 106, 4885-4925). Centropolyindane chemistry could become a starting point to completely novel supramolecular aggregates and supermolecular carbocyclic architectures. The aim of this proposal is to simultaneously measure the INS and Raman spectra of seven  centropolyindanes and to analyse the spectra with the aid of CASTEP. The unusual fused-ring motifs present in the materials may provide new group frequencies characteristic of these structures. This group of compounds will let us see: (i) how the progressive addition of indane units to the core, (ii) geometrical isomerisation and (iii) substitution of the bridgehead carbons modifies the spectra.
DOI: 10.5286/isis.e.rb1710169
title: Muonium in BeO

description: BeO is a promising material in order to improve HfO2-based MOSFET devices, and a candidate substitute of HfO2 as high-k gate material. The electrical properties of BeO can be highly affected by the usual and inevitable presence of hydrogen in high concentrations. However, the role of hydrogen in BeO is not well-known. Muonium can be used as an analogue of hydrogen. In this experiment we propose to use muonium as a model of hydrogen in BeO in order to characterize the muonium/hydrogen configurations at high temperatures and the respective thermal barriers. We also propose to characterize the site of the possible donor configuration. A dynamical process associated to the acceptor configuration will also be adressed.
DOI: 10.5286/isis.e.rb1710252
title: Cation ordering in silicate spinel Ni2SiO4

description: Silicate spinels are important minerals in the transition zone region of the Earth and in order to understand seismic signals from these depths (550-660 km) we need to know the elastic properties of these minerals.  disorder between the 2+ metal and 4+silicon sites is predicted to be significant and to have a large effect on the seismic velocities but the amount of disorder has never been experimentally measured.  We will use neutron diffraction, which is the ideal method to look at the positions of the metal and silicon ions in the structure to directly measure the amount of disorder under conditions of high pressure the temperatures of the Erath's transition zone.
DOI: 10.5286/isis.e.rb1710435
title: Muon Investigation of sodium super ionic conductors for sustainable and safe batteries

description: With increasing demands for high performance/capacity rechargeable batteries the materials science community is currently facing two severe issues. First of all there is from a safety point of view a strong drive towards all-solid-state energy devices where a new generation of energy materials needs to be developed. Secondly, the current lithium ion technology is being challenged due to the allocation of natural resources as well as a drastically increasing Li prizes. For the latter the sodium ion technology is put forward as a viable alternative. For this proposed experiment we aim to use the high intensity muon beam of the ISIS facility to investigate the microscopic diffusion mechanism in a series of Na-based materials that have showed promising tuning possibilities using both chemical substitution as well as nano-scale surface treatments.
DOI: 10.5281/zenodo.2624326
title: Concrete mixed mode fracture test CARPIUC Benchmark « Predefined loadings » NP2 & P4

description: The following data can be used for <strong>benchmarking numerical simulations of crack propagation test on quasi-brittle materials</strong>.

Two crack propagation tests are proposed here, close to the well-known Nooru-Mohamed tests, but with modern instrumentation so that they provide trustworthy data. They present <strong>initiation and propagation</strong>. The goal is to compare your simulation results with the measured <strong>crack paths</strong> and <strong>force-displacement curves</strong>.

The input data consists in specimen geometry, experimentally determined material properties (Young modulus, tensile strength, compressive strength and fracture energy) and the <strong>measured boundary conditions</strong>.
DOI: 10.5281/zenodo.2624327
title: Concrete mixed mode fracture test CARPIUC Benchmark « Predefined loadings » NP2 & P4

description: The following data can be used for <strong>benchmarking numerical simulations of crack propagation test on quasi-brittle materials</strong>.

Two crack propagation tests are proposed here, close to the well-known Nooru-Mohamed tests, but with modern instrumentation so that they provide trustworthy data. They present <strong>initiation and propagation</strong>. The goal is to compare your simulation results with the measured <strong>crack paths</strong> and <strong>force-displacement curves</strong>.

The input data consists in specimen geometry, experimentally determined material properties (Young modulus, tensile strength, compressive strength and fracture energy) and the <strong>measured boundary conditions</strong>.
DOI: 10.5286/isis.e.rb1520033
title: Neutron Powder Diffraction Studies of Gas-loaded NOTT-300 Materials for Energy Applications

description: The development of new porous metal-organic frameworks (MOFs) is receiving considerable attention owing to their potential for energy-efficient gas storage and separation. We seek to develop highly novel ammonia storage systems and new materials for hydrocarbon separations and request 5 days on WISH to study the preferred binding sites and locations of adsorbed gas (ND3, C2D2, C2D4 and C2D6) molecules within two porous MOFs (NOTT-300-V and NOTT-300-Fe). The high resolution, low background and large d-spacing capabilities of WISH make it ideal for analysing the precise locations of gas molecules (particularly for D-containing molecules) within these porous MOFs and to define the preferred orientations of molecules with respect to the binding sites on the pore surface. This study will reveal key insights into the excellent capacity of ammonia storage and hydrocarbon separation in NOTT-300.
DOI: 10.5286/isis.e.rb1520290
title: Membrane interactions of a viral scission protein

description: Influenza virus is a pathogen of great medical importance that causes seasonal epidemics and sporadic pandemics.  Among the least understood events of the influenza virus lifecycle are the processes that mediate the formation of new viruses and their release from the host cell by membrane scission.  Recently we have found a novel role for the influenza virus M2 protein in virus budding, the mediation of membrane scission.  The aim of this research is to investigate the molecular details of how M2 alters the shape of the membrane.  This will be determined by studying the interactions of the M2 protein with a lipid membrane using neutron reflectivity.
DOI: 10.5286/isis.e.rb1520383
title: Investigation of unconventional diamagnetic signal in Sr3 Ir2 O7 and Sr2-x Lax Ir O4

description: High temperature superconductivity in cuprates arises upon adding or removing electrons into parent Mott insulators, but many other competing states such as spin/charge density waves, stripes, and loop current orders are encountered on the way, obscuring a precise determination of the mechanism of superconductivity. Recent advances in understanding of strongly spin-orbit coupled iridium oxides now reveal a strikingly similar phenomenology in Sr2IrO4. Examples include observation of Fermi arcs in angle-resolved photoemission spectra that shrink or elongate as a function of doping and temperature. Furthermore a recent optical second harmonic generation experiment indicates presence of a loop current order, which has been suggested to underlie the pseudogap phase in cuprates but has so far been elusive. We propose to perform a muSR to investigate signatures of loop current order in iridates
DOI: 10.5286/isis.e.rb1600043
title: Using neutron reflectivity to understand the structural basis for the rheology of molten chocolate
DOI: 10.5286/isis.e.rb1610079
title: INS Study of Nb2O5-supported Pt, Pd and Ru catalysts for the Efficient Lignin Conversion

description: We request 9 days on TOSCA to carry out INS study of the hydrogenolysis of 4-methylphenol on Pt, Pd and Ru-loaded Nb2O5 catalysts for lignin conversion. This proposed study will investigate the vibrational spectroscopy of the catalysts and their interaction with the guest 4-methylphenol molecules. In particular, this study aims to reveal the scientific origin for the different hydrogenation selectivities between Pt and Pd catalysts and the mechanism of cyclohexene dehydrogenation on Pt/Nb2O5. These recently discovered Nb2O5-supported Pt, Pd and Ru catalysts exhibit extremely high activities and significantly different selectivities for hydrogenolysis of lignin monomers into aromatic hydrocarbons and cycloalkanes with significant potential market value.
DOI: 10.5286/isis.e.rb1610137
title: Interactions Between Ionic Liquids and Water

description: To date many papers have been published on the effects of impurities on the physical properties of ionic liquids (near room-temperature molten salts), however, only few studies on the interactions between ionic liquids and solutes have been performed, which are essential for the dissolution of biomass and carbon dioxide capture. Due to hygroscopic nature of ionic liquids the most common impurity is water, even for hydrophobic ones. The addition of water to ionic liquids, significantly reduces the viscosity and density, which is favourable for many processes.This application is for the allocation of beam time to study the interaction of ionic liquids with water as a function of concentration. At high water concentrations, our ionic liquid-water system becomes more complex, with interactions between the cation and water being preferred over interactions between water molecules.
DOI: 10.5286/isis.e.rb1610401
title: Effects of pore geometry of nanoporous carbons on hydrogen densification using INS

description: Neutron scattering is one of the few experimental techniques that can directly determine the state of confined H2 molecules in microporous solids. Recent inelastic neutron scattering (INS) measurements confirmed the role of optimal pore dimension in compressing and densifying the adsorbed hydrogen. However, the effects of pore geometry on hydrogen densification of nanoporous materials are still unclear. This proposal is designed to correlate the pore geometries of a select range of carbon nanomaterials with the levels of hydrogen densification observed using neutron scattering, to determine the optimal pore geometries needed for higher-performing nanoporous carbon hydrogen storage materials.
DOI: 10.5286/isis.e.rb1620011
title: Understanding the Structure and Hydrogen Bonding Interactions of Ethanoic Acid  Tertiary Amine Binary Systems

description: The hydrogen bonding interactions between species in binary liquid systems can have a significant effect on the properties, especially in relation to the pure materials. Binary liquid systems composed of Brønsted acids and amines remain poorly understood. Understanding the interactions in these systems has become more important with the rising popularity of protic ionic liquids, which are formed from the equimolar combination of a Brønsted acid and a suitable base.We propose to study binary mixtures of ethanoic acid with two different tertiary amines at two different compositions, 1:1 and 2:1 acid:base, using the SANDALS Small Angle Neutron Scattering instrument. We wish to understand how the hydrogen bonding dynamics and proton exchange between species in these systems alter with composition, as well as with introducing a hydroxyl functional group to the amine.
DOI: 10.5286/isis.e.rb1620153
title: Inelastic neutron scattering study of polycrystalline half-Heusler thermoelectrics

description: The aim of the proposal is to determine detailed phonon density of states data for a range of half-Heusler samples, and combine this with DFT modelling in collaboration with Prof. Keith Refson to understand the large reductions in thermal conductivity observed in nanostructured half-Heuslers.
DOI: 10.5286/isis.e.rb1710025
title: 3D imaging of the internal structure using negative muons as a non-destructive probe

description: Elemental analysis is a process in which a sample is analysed for its composition. Often this is accomplished by destructive and damaging techniques. Clearly, such techniques are not desirable for valuable items (either scientific or monetary). Therefore, techniques of non-destructive bulk elemental analysis are desirable, for example in engineering, Earth and archaeological sciences. Negative muons offer the possibility of a non-destructive multi-elemental analysis and are based on the measurement of characteristic muonic X-rays emitted after the muon has been captured by the nuclei inside the material. In this proposal, we plan to reconstruct a known shape from within a material.
DOI: 10.5286/isis.e.rb1720062
title: Tuning the superconducting ground state in FeSe intercalates

description: The superconducting properties of FeSe can be modified using transition-metal doping, although only relatively low concentrations can be incorporated. We have identified vanadium as a suitable dopant which can be incorporated up to a few per cent, and have also succeeded in making ammonia-intercalated versions of these doped FeSe compounds, dramatically increasing their Tc. This proposal is aimed at making a systematic study of the superfluid stiffness using muSR and thereby determining the effect that these modifications of the superconducting layers has on the underlying physics.