cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1520043
title: H2 diffusion in filled ice prepared between 3 and 5 kbar

description: We propose to study the diffusion of molecular hydrogen (H2, HD and D2) trapped in C0 filled ice prepared at high pressure (3-5 kbar). These systems have a relevant scientific importance, both from a fundamental point of view, given the quantum nature of the molecular hydrogen motion, and from the perspective of new materials for hydrogen storage applications. Very recently we have measured the inelastic neutron spectra of H2 in filled iceon TOSCA spectrometer to investigate the quantum dynamics of the guest H2 molecule inside the filled ice. However, the field of the diffusion of H2 molecules in filled ice is a completely unexplored subject. This proposed quasi-elastic neutron scattering experiment will measure the diffusive motion of hydrogen molecules trapped inside C0 filled ice.
DOI: 10.5286/isis.e.rb1520111
title: Magnetic excitations in the new superconductor A2Cr3As3 (A=K, Cs and Rb)

description: The recently discovered quasi-one-dimensional (Q1D) superconductor A2Cr3As3 (A=K, Rb, and Cs with TC ≈ 6.1 K, 4.8 K, and 2.2 K, respectively) has intrigued intensive studies. The unconventional superconducting nature has been revealed by both experimental and theoretical investigations. Previously we have carried out neutron diffraction on K2Cr3As3 powder sample and did not observe any signal of static magnetic order. Theoretical calculations have pointed out that K2Cr3As3 is near an in-out co-planar magnetic order and superconductivity is relevant to strong spin fluctuations. We propose to carry out inelastic neutron scattering to probe the low energy magnetic excitations and to identify if there is a spin resonance mode in A2Cr3As3. The proposed neutron study will provide crucial information of its electron pairing mechanism.
DOI: 10.5286/isis.e.rb1520189
title: A pair distribution function study of thermoelectric bornites

description: Thermoelectric materials are attracting increasing attention due to their potential for waste heat energy recovery. The challenge in finding better thermoelectric materials lies on their highly unusual combination of physical properties: a good thermoelectric material must be a good electrical conductor and simultaneously a poor heat conductor. Bornite, which is a copper mineral containing only abundant and cheap elements, has been very recently identified as a potential thermoelectric material, owing to its extremely low thermal conductivity. The current proposal, which is associated with a recently funded ISIS Facility Development Studentship, seeks to investigate the origin of the extremely low thermal conductivities in this material, as well as understanding the effect of doping on the local structure and cation ordering.
DOI: 10.5286/isis.e.rb1520235
title: Testing the Stokes-Einstein relation in a plastic crystal

description: We propose to examine the microscopic dynamic properties of a class of solid ion conductors known as ?plastic crystals?. The name ?plastic? reflect the ability of these materials to respond to an applied stress by deforming without breaking, quite like a chewing-gum. This class of ion-conducting materials is particularly interesting for portable battery applications, because the mechanical flexibility of plastic-crystalline ion conductors reduces the problem of poor electrical contact with the electrodes caused by volume changes of conventional solid ion conductors, while eliminating the leakage problems associated with liquid ionic solutions.In particular, our aim is probing, by means of neutron experiments, a possible connection between ion diffusion and molecular dynamics in a particular plastic crystal.
DOI: 10.5286/isis.e.rb1520318
title: INS study of the exchange couplings and magnetic anisotropies in Ni(II), Mn(II) and Mn(III) polynuclear complexes.

description: SQUID magnetometry is the first and most trivial step when studying magnetic systems. However reliable conclusions can only be made in cases of very simple systems. When the suggested magnetic models become overcomplicated we are required to employ additional techniques to fully understand them. In this experiment we intend to study magnetic excitations between the low lying states of a series of polynuclear transition metal clusters. We wish to quantify the magnitude of magnetic exchange between the magnetic centers as well as comprehend the nature of the magnetic anisotropy of the systems.
DOI: 10.5286/isis.e.rb1520369
title: Test for clustering in dilute CoxMg1-xO (x=0.03):

description: We have been pursuing a study of the magnetic fluctuations in CoO involving a single crystal experiment on MERLIN.  To understand the complex magnetic hamiltonian involving spin-orbit, structural distortion terms, and spin exchange, we have in parallel been studying dilute samples of MgO doped with a small amount of Cobalt.  As shown previously in a number of studies, these dilute compounds can be understood in terms of comparatively simple dimer physics.  This is a large simplification to the Hamiltonian and provides an important constraint in the model to understand the magnetic excitations in pure CoO.  One concerns is that our dilute samples have a large amount of clustering of Cobalt sites.  We propose to test this and have made a large homogeneous dilute sample based on the sol-gel technique.  We request 1 day on IRIS and 1 day on MARI to compare these samples.
DOI: 10.5286/isis.e.rb1520372
title: Quantum Criticality in YFe2Al10

description: Quantum phase transitions, where correlation length and time scales diverge, are of broad interest to the condensed matter physics community.  The new layered material YFe2Al10 shows remarkably strong quantum critical (QC) behavior with no signature of magnetic order down to a temperature of 0.020 K.  We propose to use the OSIRIS instrument to probe the low energy magnetic excitations in YFe2Al10 to determine the details of the energy and temperature dependence of these QC fluctuations.  Existing measurements hint at local QC behavior with a separability of the energy and momentum dependencies and scaling of the fluctuations with energy and temperature, an important result given the connection between quantum criticality and superconductivity in the Fe-As compounds.  OSIRIS is perfect  for measuring the low energy spectrum in YFe2Al10 and will shed light on this novel QC material.
DOI: 10.5286/isis.e.rb1520389
title: NeT-TG6: Three-Pass Slot Weld Specimen in Inconel Nickel/Chromium Alloy

description: The European Network on Neutron Techniques Standardization for Structural Integrity (NeT) was established in 2002 to develop experimental and numerical techniques and standards for the reliable characterisation of residual stresses in welds. A new NeT benchmark weldment (TG6) has been designed and several components made. It comprises a (200×15×12)mm rectangular base plate made from Inconel 600 with 3 passes of Alloy 82 weld metal deposited in a 76mm long slot. Residual stress in a TG6 component will be measured using the ENGIN-X instrument at specified locations and the results compared with measurements made at other neutron facilities, with measurements made using other techniques and with weld residual stress predictions. The experimental research challenge concerns measuring the Nickel based alloy base material which has a bi-modal grain size distribution and high weld texture.
DOI: 10.5286/isis.e.rb1820237
title: Ground state magnetic structure of EuCuAs

description: One of the major themes in solid-state physics is the realisation of exotic types of relativistic electrons which travel at speeds much slower than the speed of light. These electrons live in crystals with very specific structural properties. One such material is the Weyl semi-metal, which was discovered in 2015. Soon after, there were reports of a second type of Weyl semi-metal which forms through a very specific type of magnetic order. The compound EuCuAs is a candidate for this type of Weyl semi-metal. The presence of Weyl electrons in EuCuAs is indicated by ab-initio calculations of the electronic structure, but up to now there is no confirmation that the necessary type of magnetic order is present. We shall use the WISH diffractometer to investigate the magnetic structure of EuCuAs. We aim to establish conclusively whether or not EuCuAs is a Weyl semi-metal.
DOI: 10.5286/isis.e.rb1910057
title: Neutronic Studies to Assess New Materials for Optimized Inverted Geometry Spectrometers

description: We request 7 days on VESUVIO to evaluate the neutronic performance of several materials used in inverted-geometry neutron spectrometers. In particular, we are interested in assessing the effective transmission of materials that can act as cold neutron filters as well as the behaviour (i.e., noise rejection capability) of structural materials used to keep monochromator crystals in place. The findings will help informing future developments of TOSCA at ISIS, and the design of VESPA at the ESS.
DOI: 10.5286/isis.e.rb1910264
title: Na-Dynamics in Solid Ionic Conductors: 11Al2O3-Na2O and Na2Ti3O7

description: We propose to measure the quasielastic neutron scattering (QENS) spectra to study the diffusion dynamics in beta- alumina (11Al2O3-Na2O) and Na2Ti3O7.  The measurement of QENS spectra over 300-1000 K is required to understand diffusion pathways and timescales of Na atom dynamics in these compounds. By combining the phonon and QENS measurements with first-principles phonon calculations and temperature-dependent molecular dynamics simulations, we expect to gain deeper insights of the origin and mechanism of ionic conductivity and their relationship to phonons in these compounds. The phonon measurements are scheduled (RB1868015) at MARI during February-March 2019. The present proposal is to perform the QENS measurements as a function of temperature.
DOI: 10.5286/isis.e.rb1910585
title: Cryopreservation of liver cell spheroids used in artificial liver bio-transplant: QENS study.

description: The development of new cryopreservation strategies has major potential in medicine, in particular for storage of biological matter. The detailed characteristics of the cooling and thawing processes has proven crucial for the survival of liver bio-transplant cells in research being done at UCL's Royal Free Hospital Liver Group. A specially designed protocol ensures that more than 75% of cells survive cooling followed by thawing. Currently there is no clear explanation as to why this happens, the hypothesis being that it relates to the formation of glass pockets within an ice matrix. Previous measurement at ISIS have allowed us to prove the existence of a larger glass to ice ratio with the special protocol that when quench. We ask to continue the study by a detailed structural (diffraction) and dynamical (QENS) characterisations of the ice formation and the glassy pockets respectively.
DOI: 10.5517/ccdc.csd.cc2217zc
title: CCDC 1907832: Experimental Crystal Structure Determination

description: Related Article: Arnold L. Rheingold|2019|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5286/isis.e.rb1510018
title: A Total Scattering Investigation of the Intermolecular Interactions in Low Aqueous Solubility Amorphous Pharmaceuticals.

description: Low bioavailability is a major problem in drug formulation development; low aqueous solubility of an active pharmaceutical ingredient can stall development of a potentially useful drug through its limited bioavailability, and hence limited efficacy, after administration. The growing interest in the use of amorphisation in order to enhance solubility of active pharmaceutical ingredients has led to the investigation of methods to improve the stability of the amorphous state. The proposed experiment aims to use neutron total scattering information to investigate the intermolecular interactions formed in the amorphous state below and above the Tg and how these affect the molecular mobility. This will assist in understanding the storage conditions required to maintain shelf life stability, and understanding the metastable state prior to crystallisation.
DOI: 10.5286/isis.e.rb1510220
title: Inelastic neutron scattering spectra of hydrogen absorbed in palladium-silver alloys

description: Pd-Ag alloys find technological applications in H uptake and purification. Among various peculiar properties, their electric resistivity variation as a  function of the H loading features a characteristic S-shaped curve. This behaviour cannot be completely explained just by considering the well-known α-β hydride phase transformation, so the possibility of an H double-site occupancy (i.e. both octahedral and tetrahedral) has been proposed, despite its total absence in the case of the pure Pd/H system. We suggest that, similarly to the case of other double-occupancy metal hydrides, INS is one of the most suited microscopic techniques available to validate the double occupancy model, since the two distinct sites should turn out with two well separated H vibrational frequencies.we propose to measure the spectra of H absorbed in Pd/Ag using IINS on MARI at P=100kPa and 100
DOI: 10.5286/isis.e.rb1510329
title: Proof of principle: Can ecotoxological partition constants for persistant organic pollutants between water and proxy lung lining be measured

description: A proof-of-principle experiment to use the convenient scattering length of perfluorinated alkyl surfactants to measure partitioning to lipids at the air-water interface, representative of lung ling. The partitioning of Perfluorooctadecanoic acid and perfluorooctadecanoic sulphate to a monolayer of the lipid DPPC at the air-water interface will be measured at biological temperature as a function of perfluorinated compound concentration. The partition constant and adsorption kinetics will be measured and will be used in ecotoxicological models to understand the bioaccumulation of perfluorinated surfactants in biological organs.
DOI: 10.5286/isis.e.rb1510608
title: Quantum entanglement in coupled antiferromagnetic molecular rings.

description: Arrays of weakly coupled spins represent an ideal playground for investigating quantum entanglement. In particular, supramolecular complexes containing linked molecular nanomagnets (antiferromagnetic rings) have been demonstrated to display entanglement and to be excellent candidates for implementing quantum-computation and quantum-simulation algorithms. We propose to characterize the full pattern of real-space dynamical correlation functions between pairs of individual atomic spins on a supramolecular complex of two Cr7Ni rings using LET. The INS experiment will provide direct characterization of the form of the coupling Hamiltonian and the measurement of a large portion of the dynamical structure factor will provide direct information on the ring-ring entanglement.
DOI: 10.5286/isis.e.rb1520054
title: Quantifying the Asymmetry in Cell Membrane Mimetic Supported Lipid Bilayers.

description: Cell membranes are characterised by complex lipid composition and asymmetric distribution of lipids (lipids facing the outside of the cell are different from the lipids that are facing the inside of the cell). We developed a model system that captures these features. It is based on TiO2-supported four-component lipid bilayers containing the canonical mixture of high-melting and low-melting phosphatidylcholines + cholesterol, plus phosphatidyl serine (PS). PS strongly interacts with TiO2, leading to its asymmetric distribution and mimicking the cytoskeleton-cell membrane interactions. The goal of this proposal is to quantify the distribution of all lipid components in these asymmetric cell membrane mimics by neutron reflectometry. Additional insight is gained by comparing it to that in membranes prepared on SiO2 from the same liposomes.
DOI: 10.5286/isis.e.rb1520323
title: Magnetic Excitation Spectrum of Two New Rare Earth Pyrochlores

description: The aim of the proposed experiment is to explore the magnetic behavior of the new rare earth Pyrochlores Pr2Hf2O7 and Nd2Hf2O7 by using CNCS to measure their magnetic scattering. Both compounds promise interesting new physics. Pr2Hf2O7 may realise the long-sought-after quantum spin ice state expected for Pr3+ on a Pyrochlore lattice. This compound shows complete absence of long-range magnetic order despite substantial spin correlations revealed by AC susceptibility which verify a spin liquid ground state. In contrast,Nd2Hf2O7 develops long-range magnetic order with an all-in-all-out magnetic structure revealing that the magnetic interactions are antiferromagnetic rather than ferromagnetic as found in spin ice. Here strong diffuse scattering is also expected due to the highly suppressed ordered moment.
DOI: 10.5286/isis.e.rb1520328
title: NR study of surface adsorption of antibodies with and without non-ionic surfactants

description: Nonionic surfactants usually do not show affinity to proteins and they work via competitive surface and interfacial processes in abinary mixture. 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 3 days of Inter beam time 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.rb1520469
title: Probing spin-triplet superconducting correlations in non-collinear ferromagnetic multilayers

description: We propose to measure the effects of spin-triplet superconducting correlations generated at the interface of a conventional superconductor within a multilayered magnetic structure. We intend to use conventional reflectivity and spin-flip scattering to discern directional differences in the induced magnetism of the inverse proximity effect, identification of which will enable discrimination of short- and long-ranged spin-triplet correlations.
DOI: 10.5286/isis.e.rb1661001
title: Tin-plague and other alteration in ancient organ pipes:ND and NRCA joint diagnosis of the best conservation and preservation practices
DOI: 10.3886/e109167v2
title: Cora Dataset

description: The Cora data contains bibliographic records of machine learning papers that have been manually clustered into groups that refer to the same publication. Originally, Cora was prepared by Andrew McCallum, and his versions of this data set are available on his Data web page. The data is also hosted here. Note that various versions of the Cora data set have been used by many publications in record linkage and entity resolution over the years.
DOI: 10.5061/dryad.6505nf4/1
title: TraitsDryad-Ecology

description: Trait data for 6 tree species distributed across an altitudinal gradient in, El Yunque, Puerto Rico.
DOI: 10.5286/isis.e.rb1320062
title: Evolution of long-range magnetic order in [Ni(HF2)(pyrazine)2]X (X = PF6 , SbF6 ) with applied pressure

description: Antiferromagnetic S = 1 one-dimensional chains exhibit a myriad of magnetic ground states depending on the balance between the spin exchange parameter and the single-ion anisotropy. We propose a neutron powder diffraction experiment, to be performed on WISH, in order to determine the magnetic structure of magnetically chain-like coordination polymers [Ni(HF2)(pyz)2]SbF6 and [Ni(HF2)(pyz)2]PF6. In doing so we will test the predictions that one polymorph of the latter material exhibits XY ordering, while another has a Ising-like ground state. We will then measure the former material as a function of pressure to ascertain the evolution of the magnetism across the phase diagram previously mapped out by Diamond experiments. In particular, we will determine whether the structural phase transition observed leads to a predicted change in the universality class of the magnetic ground state.
DOI: 10.5286/isis.e.rb1520294
title: Probing nanophase segregation in aqueous solutions

description: In recent experiments we accidentally observed the onset of nanophase segregation in concentrated LiCl-water solutions by increasing dilution, in the deeply undercooled regime. We could assign  an unexpected extra-signal observed in Traansient Grating spectra to the formation of clusters of most likely pure water of nanometre size (3-5 nm). This result was further corroborated by SANS and SAXS experiments, but the high background contribution from the cryostat prevented a quantitative analysis of the size and cluster distribution. Here we propose to take advantage of the unique Q-range of the Nimrod spectrometer to measure in a single scan the onset of the observed heterogeneities, and the evolution of the cluster distribution. The observation of nanophase segregation could provide an alternative interpretation to the highly debated liquid-liquid transition observed in aqueous solutions
DOI: 10.5286/isis.e.rb1520379
title: In-situ Neutron Diffraction Study on the Tension and Creep Behavior of the Al0.3CoCrFeNi High-entropy Alloy at High Temperatures

description: Resubmitted proposal. High-entropy alloys (HEAs) are loosely defined as solid solution alloys that contain more than five principal elements in equal or near equal atomic percent (at.%). The concept of high entropy introduces a new path of developing advanced materials with unique properties. In-situ neutron diffraction techniques subjected to continuous tension are used to study lattice strain changes, elastic constants, and elastic moduli as a function of temperature in the single-phase CoCrFeMnNi HEA. However, no studies have explored the conventional creep behavior of HEAs. We propose to study the evolution of the average phase strains, (hkl) plane-specific lattice strains, interphase lattice misfit, and grain-orientation texture during creep deformation and tension tests of the single-phase Al0.3CoCrFeNi (FCC) and dual-phase Al0.3CoCrFeNi (FCC + B2) HEAs at high temperatures.
DOI: 10.5286/isis.e.rb1520451
title: Local structure study of multiferroic region of cupric(II) oxide

description: Cupric(II) oxide (CuO) has recently found to be both antiferromagnetic and ferroelectric in temperature region from 213 K to 230 K. This high temperature multiferroic material attracts much attention because of its potential for application. The underpinning mechanism however is not clearly understood up to now. We are aiming in this proposal to see whether we can find any local structural changes and dynamical evidence that intrigue this unique property. Total neutron scattering experiments will be combined with Reverse Monte Carlo analysis to give both the atomic and magnetic structures and fluctuations across the range of temperature of all three phases.