cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1720046
title: Influence of structure on the enigmatic thermal properties of a new layered oxychalcogenide

description: Thermoelectric (TE) materials are set to play an increasingly important role in the development of new energy efficient technologies by generating electrical current from waste heat. Control of the thermal conductivity is critical for the development of such materials. We have synthesised a new multiple-anion compound which has an extremely low thermal conductivity. We wish to investigate the physical origin of this property, which may arise from (i) the intrinsic complexity of its layered structure, (ii) highly mobile liquid-like Cu+ ions within the structure, or (iii) rattling Se/Cl ions within the structure. By studying the crystal structure at a range of temperatures from 20 - 663 K, we will identify which of these structural features dominates the thermal conductivity, and use this knowledge to design new materials with thermally insulating structures.
DOI: 10.5286/isis.e.rb1720304
title: Investigation of the pressure dependence of the negative area expansion material 4-chloro-imidazole

description: We will investigate the structure of 4-chloroimidazole a material, which undergoes extreme anisotropic thermal expansion,.as a function of pressure at a range of temperatures This expansion is believed to be the result of the combination of weak C-H---Cl and strong N-H---N hydrogen bonds. Data collected from PEARL will be used to correlate the changes at the atomic level in the strong N-H---N bonds and weak C-H---Cl bonds with the macroscopic changes in the lattice parameters. This will be achieved by carrying out a combination of structural refinements together with the measurement of the lattice parameters.  In addition to the fundamental interest in the properties of hydrogen bonded systems with pressure the information gained from this experiment will be desirable in designing functional materials whose properties respond dramatically in response to external stimuli.
DOI: 10.5286/isis.e.rb1720423
title: Dye...TiO2 interfacial structure of working electrodes in dye-sensitized solar cells using in situ and in operando neutron reflectometry

description: The transparent and low-cost nature of dye-sensitised solar cells (DSCs) affords them niche prospects for electricity-generating windows in buildings for energy-sustainable future cities. Despite their vast industrial potential, innovation is being held up by a lack of suitable dyes. Better dyes can only be realised if we can better understand how the dye...TiO2 interface of a working electrode in a DSC functions at the molecular level. To this end, we propose to study this interfacial structure (dye adsorption modes, interdye separation and dye/TiO2 tilt angles) of three high-performance DSC dyes on TiO2 surfaces in solar cell conditions, and relate this structure to the photovoltaic properties of the associated device. The structure-function relationships established will act as molecular design rules to guide the molecular engineering of new dyes that offer superior DSC performance.
DOI: 10.5286/isis.e.rb1769000
title: Vanadiumcarbide-precipitation kinetics in NANO-steels

description: Nano-steels are a new generation of Advanced High Strength Steels (AHSS), extremely suitable for lightweight automotive applications. The matrix of the steel, which provides ductility and stretch, is significantly strengthened by nanometer-sized precipitates, which can increase the strength level by 30-50%. These steels contain different microalloying additions, such as vanadium (V) and molybdenum (Mo), which form the essential nano-precipitates. A resource-efficient use of these alloying additions requires further knowledge on the formation kinetics of these nanometer-sized vanadiumcarbides (VC). Our aim is to measure the VC-precipitation kinetics in NANO-steel and elucidate the effects of Mo and V additions.
DOI: 10.5286/isis.e.rb1800053
title: Neutron Measurements on ALF/ROTAX with the multiple coincidence Telescope Proton Recoil (TPR) Neutron Spectrometer developed for ChipIr

description: A Telescope Proton Recoil (TPR) neutron spectrometer has been designed and first tested at ChipIR in December 2016 to measure the E &gt; 10 MeV neutron spectrum for chip irradiationexperiments and to validate Monte Carlo calculations. The spectrometer design has been sunsequently revised by adding multiple coincidence windows using a stack of silicon detectors and in order to meet the target signal to background ratio required for applications at ChipIr. In this experiment we aim at demonstrating the silicon stack TPR technique at a proof of principle level on ROTAX, in particular with respect to achieving an optimised signal-to-background ratio with respect to the previous designs and  in view of its application in the harsher radiation background environment of ChipIr.
DOI: 10.5286/isis.e.rb1810156
title: Dr

description: Li-enriched layered transition metal cathode materials are attracting long-standing interest since they exhibit energy densities and capacities significantly higher than the commercially available layered oxide materials. However, despite their performances seem very promising, these materials often undergo voltage and capacity fade over cycling, which prevent their application. Many research groups have tried to understand the mechanism behind the degradation, the irreversible capacity and voltage fade over cycling, but it has not been clearly identified yet. Here we propose neutron total scattering to address some of the open questions still present in the field: the evolution of crystal structure including a) transition metal migration and b) oxygen gas release, and its correlation to the electrochemistry.
DOI: 10.5286/isis.e.rb1810196
title: Assessing the interactions of cyclic peptide-polymer conjugates with a lipid bilayer

description: Cyclic peptide-polymer nanotubes can readily self-assembly into long nanotubes, and are being extensively studied for drug delivery applications. As such, understanding how these systems behave when interacting with a cell membrane is of critical importance. Recently, we have shown that different polymer-peptide compositions have very different cell-uptake properties, whilst remaining non-toxic. Here we wish to study how different conjugates interact with a lipid bilayer and understand the kinetics and mechanisms of these interactions. Using this information we can develop a more novel range of cyclic peptide nanotubes with the goal of designing systems able to readily assemble and disassembly in the cell membrane without any adverse toxicity effects.
DOI: 10.5281/zenodo.2624777
title: Murgia Alta: grassland change map (2012-2015).

description: Murgia Alta: grassland change map (2012-2015).

A change map for the land cover class "GRASSLAND" in "Murgia Alta" PA, obtained by the Cross Correlation Analysis algorithm (CCA) [1,2] considering at time T1 the layer "GRASSLAND" from COPERNICUS Service VHR layer dated 2012 and at time T2 a Sentinel-2A image dated August 7th, 2015.

The map was produced at 20 meters spatial resolution and projected in WGS84/UTM33N.

The map has binary values where value 1 indicates pixels changed from GRASSLAND to other whereas value 0 indicates No changed/Not considered pixels.

The Overall Accuracy (OA) of the map was: OA=94.21%±0.10%.

[1] Koeln, G., & Bissonnette, J. (2000). Cross-correlation analysis: Mapping landcover changes with a historic landcover database and a recent, single-date, multispectral image. Proc. 2000 ASPRS Annual Convention, Washington, D.C. (8 pp.).

[2] C. Tarantino, M. Adamo, R. Lucas, P. Blonda. (2016). “Detection of changes in semi-natural grasslands by cross correlation analysis with Worldview-2 images and new Landsat 8 data”, <em>Remote Sensing of Environment</em>, Vol. 175C, pp. 65-72, doi: 10.1016/j.rse.2015.12.031, ISSN 0034-4257
DOI: 10.5286/isis.e.rb1520129
title: Alkylated Graphene nano-lubricant at the metal-oil interface

description: The lubrication of surfaces by oils is a key aspect of many academic and industrial problems with significant financial implications.  2-D graphene materials can provide important friction and wear properties which are not offered by the current class of lubrication additives.This area of lubrication additive science is growing in importance because of: Advances in engine technology combined with lower emission requirements; the demand for fuel efficiency and improved friction reduction; and the desire for a longer oil change interval. Hence understanding the role and the adsorption isotherms for lubricant additives at the oil-metal interface is essential. The structure of the alkylated Graphene (GNS-C8 and GNS-C18) adsorbed at the iron oxide/oil interface will be investigated for the first time using polarized neutron reflectometry.The alkylated Graphene composition profiles at the i
DOI: 10.5286/isis.e.rb1520437
title: Breaking Zachariasen rules - the structure of barium zirconium fluoride glasses

description: Glass is an essential material with applications that are dominated by oxides, but fluoride glasses (based on barium zirconium fluorides, "ZBLAN" glasses) have key applications for infrared transmission and rare earth luminescence.  Although they have ionic bonding their structures do not follow the "Zachariasen rules" which predict small, well-defined network forming units.  Instead ZBLAN glasses have Zr with large coordination numbers of 7 and 8.  Given the limited previous structural studies of ZBLAN glasses it is important to carry out a comprehensive study using neutron and x-ray diffraction in order to better understand the structural basis for glass formation. The diffraction data will be complemented by molecular dynamics modelling, where recent work by the proposer has suggested the Zr coordination polyhedra have square antiprism geometry
DOI: 10.5286/isis.e.rb1600037
title: A Diffraction Study of the Multiferroic Double Perovskite Bi2FeCrO6
DOI: 10.5286/isis.e.rb1600038
title: Lanthanum borogermanate glass structure in a ferroelectric nanocomposite
DOI: 10.5286/isis.e.rb1600053
title: Methyl iodide (CH3I) removal using high-surface area activated carbons: moisture effect

description: During the operation of nuclear plants, several fission products are released. Among them, radioiodine is considered one of the most important due to its tendency to form volatile species, usually combined with other hydrocarbons to yield methyl iodide (131ICH3), and its hazardous biological effect. Recent studies from our research group have shown that activated carbons are excellent materials to mitigate methyl iodide emissions. However, the adsorption mechanism is still unclear. The main goal of the present proposal is to give some light into the adsorption mechanism of methyl iodide on the surface of activated carbons, in the presence and absence of humidify, by using inelastic neutron scattering experiments at TOSCA. The evaluation of the free rotational and librational mode of methyl iodide before and after adsorption will provide crucial information about the adsorption mechanism.
DOI: 10.5286/isis.e.rb1610051
title: Fractionalized spin excitation and crystal electric field study in the rare-earth triangular quantum spin liquid candidate: YbMgGaO4

description: A new rare-earth triangular quantum spin liquid (QSL) candidate, YbMgGaO4, has an odd number of electrons per unit cell and spin-orbit entangled effective spin-1/2 (Yb3+). Recently, we have, for the first time, successfully synthesized powder samples and grown high-quality single crystals. Our early studies on magnetic property, heat capacity, and electron spin resonance characterizations have been reported. The measurements consistently and clearly suggested that YbMgGaO4 is a potential QSL with a spinon Fermi surface. Further sensitive and unique measurements, such as μSR and inelastic neutron scattering, are highly required to confirm the QSL ground state, explore and characterize the novel low-energy spin excitations at extremely low temperatures.
DOI: 10.5286/isis.e.rb1610214
title: Magnetic and structural characterization of magnetite nanoparticle chains in magnetoactic bacteria

description: Magnetoactic bacteria are microorganisms that biomineralize Fe3+ into magnetite nanoparticles. These nanoparticles are arranged into chains inside the bacteria, creating magnetic dipoles, which are used by the bacteria to orientate in the Earth's magnetic field. TEM analysis of individual bacteria suggests that the magnetite particles reach sizes of 30-50 nm and that the chains are formed by 20-25 particles. The main goal of the current study is to determine the distributions of the particle and chain sizes of large ensembles of bacteria by Small Angle Neutron Scattering. Additionally, it is planned to analyze the magnetization behavior inside the particle chains in external magnetic fields. For these experiments it is necessary to differentiate between the nuclear and magnetic scattering distribution. Therefore polarized SANS will be applied.
DOI: 10.5286/isis.e.rb1610254
title: An abiotic analogue of methane monooxygenase for the catalytic oxidation of hydrocarbons in homogeneous conditions

description: We propose to use INS to characterise the structural and vibrational properties of a new class of Fenton-like Fe(IV)O intermediates of potential relevance in the conversion of methane into methanol in homogeneous catalytic conditions for fuel production. On the basis of extensive DFT and ab initio molecular dynamics simulations, we have established that Fe(IV)O/EDTA species with remarkable catalytic activity can be generated from the direct reduction of atmospheric dioxygen by Fe(II)/EDTA in water solution. The reduction occurs through a complex mechanism which bears strong resemblance to the catalytic cycle of methane monooxygenase, an enzyme responsible for methane-to-methanol conversion in some classes of extremophiles. We will compare experimental data with DFT calculations to establish a link between the EDTA/Fe(IV)O chelation geometry and the catalytic properties of the compound.
DOI: 10.5286/isis.e.rb1610389
title: Characterisation of CuOH

description: Copper (I) hydroxide, CuOH, has been studied since the early 20th century, with inconclusive results. The material occurs at the surface of metallic copper immersed in water, but the solid form is poorly characterised. A yellow compound that is believed to be CuOH may be obtained by a variety of routes, the simplest of which is the reduction a Cu(II) salt by ferrous sulfate in the presence of disodium ethylenediamine tetraacetate. The infrared spectrum clearly shows the presence of water, making comparison to calculated spectra of the material uncertain. In order to characterise the material, it is essential to understand the role of water in the yellow product. Is it a structural component i.e. lattice water? Or is it present adventitiously as a shell to a core of CuOH? INS spectroscopy using TOSCA should answer this question.
DOI: 10.5286/isis.e.rb1610392
title: Neutron reflectivity studies on bulk heterojunction (BHJ) thin films

description: Polymer solar cells (PSCs) open up new perspectives in the solar cell market. The morphology of the active layer of PSCs plays a crucial role on the corresponding devices efficiency and different strategies have been developed for controlling it. The use of solvent additives, such as 1,8-diiodooctane (DIO), in addition to the primary host solvent has gained particular importance in recent years being very effective at improving the morphologies and PCEs of PSCs using some of the most recent high efficiency polymers. The neutron reflectivity (NR) in the current beam time application will be used to probe the vertical composition profiles of the active layers processed from several different pure solvents and solvents containing the additive DIO in different concentrations. The main goal is to elucidate how the DIO improves the morphologies and PCEs of the corresponding devices.
DOI: 10.5286/isis.e.rb1700009
title: A Study of the Interactions of Imidazole with Water Using Neutron Diffraction
DOI: 10.5286/isis.e.rb1710035
title: Vibrational Neutron Spectroscopy Studies of Porous Metal-Organic Framework Materials for High Capacity CO2 and Hydrocarbon Adsorption

description: The research of new porous metal-organic frameworks (MOFs) is receiving considerable attention worldwide owing to their potential for gas adsorption, storage and separation. We seek to develop highly robust MOF materials as high capacity gas storage systems and request 9 days on TOSCA to study the binding interaction between adsorbed gas molecules (CO2/C2H2/C2H4/C2H6) and a robust amide-functionalised porous MOF material (MFM-177) as a function of gas loading. This proposed study will investigate the vibrational properties exhibited by both adsorbed gas substrates and the porous hosts. MFM-177 exhibit exceptionally high storage capacity for CO2 and light hydrocarbons at ambient conditions with fully reversible uptake, suggesting the presence of specific guest-host interaction. The proposal aims to reveal the nature of the gas uptakes by analysing their vibrational/rotational spectra.
DOI: 10.5286/isis.e.rb1710098
title: Understanding the adsorption of hydrogen on graphene using INS

description: Graphene has recently been used very effectively as a catalyst and catalyst support for a range of industrially relevant reactions.  The use of graphene alone is significant as it provides the opportunity to replace precious metal catalysts with a more sustainable material.  In order to achieve this the activity of the graphene in, for example, hydrogenation reactions needs to be increased; however, currently there is little knowledge about the interaction of hydrogen with the graphene and how it dissociates.  This proposal aims to use inelastic neutron scattering to probe this interaction.
DOI: 10.5286/isis.e.rb1710126
title: Understanding the entropy-driven polymorphism of hybrid perovskites

description: Hybrid organic-inorganic perovskites (HOIP) such as MAPbI3 (MA = methylammonium, [CH3NH3]+) have attracted tremendous attention over the past years due to their excellent performance in thin film solar cells. Due to their compositional versatility, they are also of great interest in other optoelectronic applications and as next-generation multiferroics. Our computational results show that vibrational entropy plays a critical part in determining polymorph stability of hybrid organic perovskites at different temperatures, suggesting that entropy can be used as a design principle for HOIPs and related materials. We wish to obtain the vibrational density of states directly using inelastic neutron scattering in order to prove and further refine our computational results.
DOI: 10.5286/isis.e.rb1710157
title: Glassy features for an occupational disordered phase

description: The interest in 2-adamantanone (C10H14O) stems from its role as a model to study glassy phenomena which arise from the action of well-defined degrees of freedom concerning the occupational disorder.  The most striking characteristic of the low-Temperature monoclinic phase (P21/c) is the existence of statistical disorder concerning the occupancy of the oxygen atom along 3 different sites (occupancies are 50%, 25% and 25%). The existence of the fully ordered (orthorhombic, Cmc21) phase makes available to us a ground state to be taken as a reference for any fundamental physical property. Our aim is to carry out measurements of the spectral frequency distribution over a wide range of energies for 2-adamantanone of the fully ordered orthorhombic phase and at the occupational disordered monoclinic phase which can be directly compared with our DFT results.
DOI: 10.5286/isis.e.rb1710246
title: Investigation of a new  three-dimensional frustrated quantum magnet

description: Interesting behaviour in Heisenberg spin systems originates from networks of triangles or tetrahedra, where spins interact via antiferromagnetic interactions. In 3D there are many well-known examples of networks of corner-shared tetrahedra, 3D networks of corner-sharing triangles are much less explored although they would also give rise novel states. Here we will investigate a new compound where spin-1/2 ions are coupled by several exchange interactions. The 1st neighbour interaction couples them into isolated triangles. The 2nd neighbour interaction gives a hyperkagome lattice - network of corner sharing triangles, and the 3rd neighbour interaction gives uniform chains. Together these interactions create a highly frustrated 3D network. In this proposal we plan to measure the magnetic excitation spectrum to identify the underlying excitations and determine the interactions.
DOI: 10.5286/isis.e.rb1710274
title: Unraveling Local Structure in Pseudocubic Perovskite Solid Solutions

description: Recently, several perovskite-like ceramic-oxide solid solutions featuring pseudocubic symmetry have been reported to exhibit technologically promising dielectric and electromechanical properties.   The goal of the proposed neutron total-scattering experiments is to gain understanding of the local structure in such pseudocubic materials and then use this knowledge to establish crystal-chemical principles for the design of new perovskite formulations with desired properties.
DOI: 10.5286/isis.e.rb1720273
title: Neutron Diffraction Studies of Iron Silicate Glasses with Alkali Ion Inclusions

description: The objective of this study is to examine the local structure of a set of  Iron Silicate glasses containing a single alkali metal in order to understand the correlation of structure with magnetic behavior as the concentration of alkali changes for a given concentration of iron.
DOI: 10.5286/isis.e.rb1810091
title: Magnetic structure of layered oxide chalcogenides: Ba2CoO2Cu2Te2 and Sr2CoO3CuSe

description: This is an experiment to measure the crystal structures and the thermal evolution of the magnetic structures of two new layered oxide chalcogenides. In Ba2CoO2Cu2Te2 we will explore why the magnetic susceptibility and the relatively small ordered moment contrast with the sulfide and selenide analogues. In Sr2CoO3CuSe we will probe the spin state and long range order for the pyramidal Co3+ ion.
DOI: 10.5286/isis.e.rb1810142
title: Designing nanoscale polymeric structures: examining the breakdown of the Cahn-Hilliard lengthscale spinodal prediction

description: Demixing of polymer blends via spinodal decomposition provides an effective means to generate polymer bicontinuous nanostructures with applications in membranes for separations to photovoltaics. Predicting demixed phase sizes can be achieved by the well-known Cahn-Hilliard (CHC) theory, which is however expected to break down approaching molecular dimensions. Motivated by both fundamental science and the precise design of nanomaterials, we will experimentally examine this limit (&lt;&lt;50 nm phases) with a combination of one- and two-phase SANS experiments for a model system (PMMAd/SCPE) with rapidly varying interactions with temperature around Ts. This proposal will this examine the limits of polymer demixing based on what is arguably one of the most significant condensed matter theories of the 20th century.