cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1610500
title: Impact of surfactant interactions on fate of marine aerosols: NO3-initiated oxidation of cerebroside/fatty acid mixtures studied by NR/IRRAS

description: Mixed films of palmitic acid (PA) and galactocerebrosides (GCB) a proxy for marine aerosol exhibit attractive interactions due to H-bonding of galactose and carbonyl head groups.  We will expose these films to nitrate radicals (NO3) to investigate the impact of atmospheric ageing on surface interactions and ordering. We will harvest the recently developed capability of INTER to simultaneously study deuterated surfactants by NR and obtain information about hydrogenated co-surfactants (as well as the deuterated surfactant) by IRRAS. We will study the oxidation of PA/GCB mixtures (with and without added Ca2+) and then in an exploratory study replace PA by its unsaturated analogue palmitoleic acid (POA). We will thus be able to quantify the impact of H-bonding/Ca2+ on the oxidation kinetics and on the material left at the interface, key for the aerosol droplet's fate and cloud formation.
DOI: 10.5286/isis.e.rb1620375
title: Determination of the relative magnitudes of static and dynamic displacements in High Entropy Alloys

description: The width of a peak in a pair distribution function (PDF) provides a measure of the variation in the distance between a pair of atoms. This results from a combination of thermal vibrations and static displacements - the latter being a key concept when investigating structure-property relationships. We propose to probe the relative magnitudes of the two effects through analysis of the PDF of a High Entropy Alloy (HEA - a multicomponent alloy which reportedly exhibits anomalously large static displacements) at several temperatures. At low temperature the thermal vibrations will be minimised, allowing a truer estimation of the magnitude of static disorder. Through comparison with equivalent data obtained from simpler alloys we aim to determine the true level of local strain in an HEA - a result which may challenge one of the core concepts of HEA research.
DOI: 10.5286/isis.e.rb1661009
title: Variation in chemical-physical properties of commercial orthodontic archwires with and without CE mark − A non-destructive study
DOI: 10.5286/isis.e.rb1670518
title: Effect of Fe substitution on the Cu-spin dynamics in the electron-doped cuprates Eu2-xCexCuO4+a-d
DOI: 10.5286/isis.e.rb1710135
title: The Effect of Framework Structure and Composition on Controlled Drug Release by Zeolites

description: The mobility of beta-blocker and angina/hypertension drug atenolol in zeolites FAU and BEA will be probed using QENS to understand the importance of fundamental sorbate-framework interactions on the controlled release of these promising new dosage forms. Subtle changes to the framework composition have significant effects on the measured release rates of the drug. We will measure the atenolol mobility in FAU with Si/Al ratios of 5 and 80, where (counterintuitively) the release rate is significantly higher in the former despite there being more Bronsted sites for favourable interactions (not emulated by MD simulations of mobility). We will also measure the mobility in smaller pore BEA in comparison with FAU, where simulations show slower mobility in the former correlating with the release rate. We may then gauge the importance of fundamental mobility on controlled drug release rates.
DOI: 10.5286/isis.e.rb1710210
title: Vibrational dynamics of water confined inside hydrophilic and hydrophobic nanotubes

description: Compared to carbon nanotubes, metal-oxide imogolite nanotubes (INT), with nominal composition (OH)3Al2O3SixGe1-x(OH), have the peculiarity to have a perfectly defined diameter D after their synthesis, combined to large aspect ratio L/D (L= INT length). This diameter can be tuned depending on the relative contents in Si and Ge. Imogolite nanotubes present a strong hydrophilic character (nINT) but can be rendered hydrophobic. These methyl-modified nanotubes (m-INT) (OH)3Al2O3SixGe1-x(CH3) still present welldefined diameter, tunable at the angstrom level, and represent an ideal custom-made system.The goal of this proposal is to investigate the dynamics of water confined into hydrophilic n-INT and hydrophobic m-INT with variable inner diameters (1.6 and 2.8 nm for n-INT; 1.8 and 2.4 nm for m-INT), in order to determine the respective roles of curvature effect and water-wall interactions.
DOI: 10.5286/isis.e.rb1710259
title: Charge transport in PffBT4T-2OD and in the PffBT4T-2OD:PC71BM composite: a muon spin spectroscopy study

description: PffBT4T-2OD is one of the most recent and most successful low bandgap conjugated polymers used in organic photovoltaics - PffBT4T-2OD based OPV devices have power conversion efficiencies PCE~10%. However, and contrary to other bulk-heterojunction systems based on polymers such as P3HT and PCDTBT which show their best PCE values when the thickness of the active BHJ layer is ~100nm, OPV devices based on PffBT4T-2OD show their maximum PCEs when the active layer thickness is ~300nm. This particular property of PffBT4T-2OD based devices has been attributed to the fact that PffBT4T-2OD exhibits higher crystallinity which most likely confers it a higher hole-mobility than that observed in other conjugated polymers. However, as far as we know, the measurement of the charge mobility of PffBT4T-2OD is still unreported on the literature. In this project we propose to measure it using muons.
DOI: 10.5286/isis.e.rb1710350
title: Oil disperse phospholipid stabilised microemulsions prepared using non-aqueous polar solvent

description: It is the aim of the proposal is to perform small angle neutron scattering (SANS) studies combined with contrast variation to determine the size and structure of the phospholipid-stabilised microemulsions prepared using a dispese phase of a pharmaceutically acceptable oil in a polar, non-aqueous solvent. Of particular interest is the effect of the structure of the polar, non-aqueous solvent on the size and structure of the resulting microemulsion. Due to refractive index matching of the various microemulsion components, it is not possible to determine size or shape using light scattering. Consequently neutron studies are essential to study microemulsion formation in these water-free systems. The current studies will inform the future development of these interesting and potentially important delivery systems.
DOI: 10.5286/isis.e.rb1710390
title: Pressure induced magnetic phases  in non-collinear antiferromagnet Mn3Ge single crystal

description: The interest in the noncollinear antiferromagnet Mn3Ge was stirred by the recent observation ofan anomalous Hall effect (AHE) driven by nonvanishing Berry curvature, which typically vanishesfor conventional (collinear) antiferromagnets. Our most recent anomalous- Hall- effect andmagnetization measurements suggest a very strong sensitivity of the magnetic transitions andpresumably of the magnetic structure and AHE to hydrostatic pressure. Even very modestpressures of the order of a few kbar led to a notable reduction of the antiferromagnetic transition temperature and to the stabilization of a new low-temperature magnetic phase. We propose to study the magnetic structure of this pressure-induced phase transition by neutron single crystal diffraction at the Wish instrument at ISIS.
DOI: 10.5286/isis.e.rb1720378
title: Configurational and displacive disorder in the cubic NTE material Cd(CN)2

description: Cubic cadmium(II) cyanide shows the most pronounced isotropic NTE effect known, with behaviour more than twice as extreme as that of better known materials such as ZrW2O8. This study aims to carry out an exploratory variable-T local structure study of 112Cd(CN)2 in the low temperature regime (10300 K) with a number of important objectives: (i) to establish the extent to which ice-like rules govern the local Cd coordination environment (e.g. preference for CdC2N2); (ii) to determine the extent to which coordination environment is coupled to Cd off-centering; (iii) to identify the nature of collective NTE displacement modes populated on increasing temperature across the 10300 K temperature regime; (iv) to determine the true CdC and CdN bond lengths for benchmarking our parallel DFT studies; (v) to identify any changes in local structure across the 150 K phase transition
DOI: 10.5286/isis.e.rb1761005
title: Assessment of single crystal diamond detector response stability up to 250 °C

description: Neutron measurement and diagnostic is of paramount importance in fusion machines like the ITER Tokamak. Indeed the measurement of neutron yield and spectrum as well as that of the tritium production play a key role in determining the plasma conditions where nuclear fusion reactions occur. Among the several neutron detectors needed in ITER those to be located in the Tritium Breeding Module (TBM) are the ones with the most demanding requests since inside TBM the temperature is at least 300 °C and the neutron field is very intense. One important issue to be addressed for these devices is the characterization of their detection performances under long lasting data acquisition at high temperature (T &gt;200 °C). Following the first successful test up to 150 °C, we propose diamond with improved characteristics up to 250 °C under continuous irradiation for one week using the INES diffractometer.
DOI: 10.5286/isis.e.rb1810019
title: Understanding the network change in reversible photochromic hydrogels

description: Photochromic devices are ones which change colour upon the irradiation of light. These devices can be used a sensors, logic gates and privacy windows etc. Here we show and example of a hydrogel that undergoes a reversible change from transparent to a dark brown colour upon the irradiation with UV light. An important feature of these hydrogels is that they do not fall apart upon multiple cycles of this irradiation, and whether the gel network has changed upon irradiation. So far we have studied this using rheology. The irradiated gels differ from the non-irradiated gels by a change in breakdown, telling us the bulk sample has changed. We will use SANS to probe the network changes in more detail, to see whether the fibre morphology has changed, or whether it is a bulk network change. We can also see how reversible this change is on the different levels of organization of the gel network.
DOI: 10.5286/isis.e.rb1810639
title: Transverse field evolution of magnetic excitation spectrum in Nb1-yFe2+y

description: Our previous neutron scattering on C14 Laves phase compounds Nb1-yFe2+y revealed that a spin-density-wave (SDW) is masking an underlying ferromagnetic (FM) quantum critical point (QCP) of the system. With previous inelastic neutron scattering on an Fe-rich sample at zero magnetic field we observed enhanced soft magnetic excitations with an exotic dispersion, which reflects the presence of emerging SDW order. We propose to now carry out inelastic neutron scattering with high E resolution in a wide Q range on the same sample to follow the evolution of the magnetic spectra in finite transverse magnetic field, which drives the easy c-axis system away from SDW order and towards an unmasked FM quantum critical point (QCP). It will be important to see, whether at higher fields the unconventional dispersion gives way to one expected from spin-fluctuation theory. We ask for 7 days of beamtime.
DOI: 10.5286/isis.e.rb1810827
title: Ex-situ total-scattering neutron diffraction studies of the nature of sodiation and desodiation in Na-ion battery anodes

description: We request 3 days on NIMROD to study the changes in the structure and mesostructure of the anode of a novel high energy-density Na-ion battery during the first charge/discharge cycle. The potential capacity of a Na-ion battery is currently limited by the choice of anode material. With graphite prohibited because, in contrast to lithium, sodium does not intercalate between the graphene layers, hard carbon, with a lower capacity, is one of the next best alternatives. Our principal objectives are to understand (i) the nature of sodium intercalation (given that sodium intercalation does not occur in graphite), (ii) the evolution of Na nanoparticles within the hard-carbon anode and (iii) the comparative rates of these two processes on charging and discharging. NIMROD is the ideal instrument to study these phenomena as (i) and (ii) occur at the atomic level and mesoscale respectively.
DOI: 10.5286/isis.e.rb1810869
title: Magnetic proximity effect and in-plane correlations  in amorphous CoAlZr/FeZr superlattices

description: The purpose of this project work is to establish a broader understanding of the magnetic proximity effect observed in a magnetic amorphous multilayer. This will be achieved by comparing the ordered and disordered magnetic state in a multilayer having ferromagnetic layers with alternating high and low Curie temperature. By using PNR we can measure the magnetisation profile throughout the sample depth and gain direct evidence of the shape of the proximity-induced magnetisation across the interface between each layer. In addition, off-specular scattering will be performed in order to characterise in-plane correlations, which is of real significance and can affect the proximity-induced magnetisation across the interface.
DOI: 10.5286/isis.e.rb1820159
title: Role of the microstructure on proton dynamics in BaZrO3 based proton conductors

description: Proton-conducting, acceptor-doped, BaZrO3 based perovskite oxides are one of the most promising family of compounds for applications as, eg electrolyte materials, in the intermediate temperature ranges. While the proton conducting properties are usually studied through the influence of the chemical composition and hydration rate of the materials, we here focus our investigation on the influence of the microstructure, with a focus on surface diffusion effects. By evaluating the nature of the diffusion processes in nano- to microcrystalline BaZr0.9In0.1O3H0.1 samples, and in particular the extent and role of the surface diffusion processes, we aim to address the rising interest in nanocrystalline proton conductors and in sintering additives that often segregate as nanoparticles on the surface of the materials. The results should be generalizable to other materials of the perovskite family.
DOI: 10.5286/isis.e.rb1820385
title: Hydrogen in the breeding blanket materials for fusion reactors:  A new insight  from Neutron Compton Scattering measurements

description: Pb-Li alloy (Li 15.7-16.7at.%) is a candidate as tritium breeding blanket material for fusion reactors. Despite the extensive work reported in literature, the values of the Sieverts constant are spread over about two order of magnitude. The proposed Neutron Compton Scattering experiment aims at measuring the amount of hydrogen present into the liquid Li-Pb as different species (LiOH  and solubilized hydrogen). The experimental conditions should approach as close as possible those of a liquid breeding blanket (T=500 °C, p=100 kPa). NCS may provide a double information: 1) estimate from the area of the H recoil peak the total amount of protons; 2)  estimate the ratio of the bound protons (e.g. LiOH) to the solubilized ones, because of the large  differences between the two species. DFT calculations will be used to provide accurate evaluations of  in the two cases.
DOI: 10.17632/3hhy4h3p8g.1
title: Data for: Six Sigma methodology and post-operative information reporting: a multidisciplinary quality improvement study with interrupted time-series regression

description: Pre- and Post-Intervention Data for Implementation of the Structured Handover Process at Harborview Medical Center (HMC, Seattle, WA) Post-Anesthesia Care Unit.
DOI: 10.5286/isis.e.rb1610002
title: Structural Aspects and Magnetic Order in Fe/Co based K2NiF4-type oxide fluorides

description: K2NiF4-type materials have attracted significant interest for a wide range of applications. While perovskite-based Fe oxide fluorides tend not to be thermally stable, e.g. SrFeO2F, related K2NiF4 oxide fluorides have been reported to show good thermal stability, Sr2FeO3F. However the related Co based system, Sr2CoO3F, can only be synthesised by a high pressure route, which limits potential applications. Recently we have shown that the latter phase can be stabilised at ambient pressure by suitable doping strategies. This proposal is targeted at elucidating the crystal and magnetic structures of these new phases, along with the related Fe based systems.
DOI: 10.5286/isis.e.rb1610139
title: Experimental compositions of TiCo0.9M0.2Sb0.9Sn0.1 half-Heusler nanocomposites (M = Co, Fe, Ni, Co0.5Fe0.5, Co0.5Ni0.5)

description: The aim of the experiment is to determine the experimental compositions of the title materials from Rietveld analysis of neutron powder diffraction data. This information is needed to fully understand the thermoelectric properties of these materials.
DOI: 10.5286/isis.e.rb1610148
title: Neutron diffraction study of multiphase XNiCuySn (X = Ti, Zr, Hf) Half-Heusler materials

description: Metal-rich and multiphase XNiCuySn (X = Ti, Zr, Hf) Half-Heusler compounds are promising candidates for thermoelectric waste heat recovery. The aim of the experiment is to determine the experimental compositions of these materials, focusing both on the presence of half-Heusler phases with different ratios of X-metals, and the amount of excess Cu.
DOI: 10.15156/bio/sh1359898.08fu
title: SH1359898.08FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh2040144.08fu
title: SH2040144.08FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh1359899.08fu
title: SH1359899.08FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh1359900.08fu
title: SH1359900.08FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.15156/bio/sh2040145.08fu
title: SH2040145.08FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.