cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1520478
title: Silicon nanoparticles in thermoelectric material applications

description: In order to meet the UK's commitment to reduce 80% of greenhouse gas emissions by 2050, it is necessary make major advances in efficient, clean and secure energy conversion and use. Thermoelectric materials are of interest because they are able to take advantage of wasted or unutilized heat sources, such as in furnaces, car exhausts, and solar cells. These materials are able to convert a temperature gradient into electrical power, and vice versa without mechanical intervention. We have produced ligated silicon nanoparticles that show great potential as thermoelectric materials. Our measurements up to date are bulk measurements of properties of interest such as electrical conduction.  In order to improve these materials by design, it is essential to know the microscopic conduction rates and mechanisms.  Muons as local probes provide the best way of measuring these important properties.
DOI: 10.5286/isis.e.rb1600009
title: Investigating the structure of the pulmonary lung surfactant at the air-water interface
DOI: 10.5286/isis.e.rb1820027
title: Sensing SO2 in Robust Porous MOF Materials via Simultaneous Microwave Dielectric Spectroscopy and Time-resolved Neutron Diffraction

description: We seek to develop new MOFs for sensing and removal of toxic gases (e.g., SO2) and request 4 days on POLARIS to study the structural binding details and dielectric data simultaneously as SO2 is adsorbed in two stable MOFs (MFM-170·H2O and MFM-174). We will use our microwave frequency resonator sample environment and gas delivery system, which has been used successfully at POLARIS. This proposal aims to perform correlation studies that will enable the determination of the structural origins of changes in dielectric behaviour as SO2 molecules are bound within the MOF structure, insights into the mechanism of sequestration as well as offering a new opportunity for the development of ex-situ portable molecular sensors for toxic gases.
DOI: 10.5286/isis.e.rb1820258
title: Interfacial behaviour of L-proline based dual thermal responsive and pH switchable nanogels  at the air/water interface

description: The ability of stimuli-responsive polymeric materials to respond to small changes in the environmental conditions (temperature and pH) has led to a broad range of applications including drug delivery system. The combination of a pH-responsive system with a thermal responsive polymer can further alter the responsiveness of nanogels allowing distinct interfacial conformations at a specific temperature and/or a specific pH. In this proposal, the effect of added drugs onto interfacial properties of a L-proline based dual thermal responsive and pH switchable nanogel will be investigated compared to the unloaded nanogels.
DOI: 10.5286/isis.e.rb1820354
title: Characterisation of the lithium-ion cell cathode material lithium iron phosphate (LFP)

description: With the decreasing cost of energy generation by renewable sources, energy storage is becoming increasingly critical to energy security across the globe. Lithium iron phosphate (LFP) is an attractive electrode material for use in rechargeable batteries due to its low density, low cost, safety, chemical and thermal stability, and appropriate electrochemical properties under ambient conditions. However, LFP suffers from low electrical conductivity and low lithium ion diffusion rates. A better understanding of the material is crucial to the development of improved cathode materials and increased battery efficiencies. This experiments aims to improve our understanding of LFP and will form a solid foundation for future research into the next generation of industrially relevant battery technologies.
DOI: 10.5286/isis.e.rb1820386
title: Quantifying the role of lattice dynamics in the negative gas adsorption behaviour of DUT-49

description: Flexible metal-organic frameworks (MOFs) such as Zn(C3H3N2) (ZIF-4) and Cu2(BBCDC) (DUT-49) show intriguing structural phase transitions when triggered by external stimuli such as temperature and gas sorption. We previously showed that the change in lattice dynamics during these phase transitions can be tracked by temperature dependent inelastic neutron scattering (INS), establishing an experimental blueprint to quantify lattice dynamics in these systems. Here we want to build up on our experience, applying our approach to a more complex system, DUT-49, which recently attracted a lot of attention due to its negative gas adsorption behaviour. We propose to measure INS as a function of CH4 pressure and temperature to quantify the role of low energy lattice dynamics in the flexibility of DUT-49.
DOI: 10.5286/isis.e.rb1900120
title: Validation of Partial Duplication With Compare for FPGA Systems

description: Duplication with compare (DWC) is a digital logic design technique that is used to detect errorscaused by single-event upsets. This technique duplicates the system logic and insertscomparators to identify run-time logic faults. It is especially useful in Field Programmable GateArrays used in high availability systems to immediately detect FPGA CRAM upsets. We havedeveloped a design tool that automatically applies partial duplication on FPGA designs. Thisproposed work will test the viability of partial DWC on a complex FPGA networking design. Byapplying a neutron beam to the FPGA we can evaluate the effects of the FPGA design withoutusing the partial DWC technique and then evaluate the benefits of using partial DWC on the sameFPGA design. We anticipate that we will be able significantly reduce the presence of silent controlcorruption errors caused by FPGA CRAM upsets.
DOI: 10.5286/isis.e.rb1900121
title: RADSAGA

description: RADSAGA (Radiation reliability challenges for electronics to be used in Space, Avionics, Ground and Accelerators) is a program involving 15 PhD students all around Europe. The goal is to assess radiation effects on electronics, mainly on new technology devices, electronic boards and full systems. The ChipIR beamiline at ISIS represents a brand new opportunity for fulfilling the goals of RADSAGA, thanks to the possible applications related to the spallation neutron source typical of atmospheric and ground environments, but that can also be applied to accelerators.
DOI: 10.5286/isis.e.rb1910151
title: Vibrational property study of high entropy alloy (HEA) hydrides.

description: The proposed experiment at ISIS aims at the characterization of the vibrational properties of high entropy alloy (HEA) hydrides based on the transition metals Ti-V-Zr-Hf-Nb from INS spectroscopy using the TOSCA instrument. HEAs have emerged as a new type of materials which are built on an equimolar mix of several different metals (typically 5 or more) with different sizes and are stabilised by a high entropy of mixing. HEAs are capable of absorbing large quantities of hydrogen. Remarkably, it has been shown that HEAs based on Ti-V-Zr-Hf-Nb can accommodate hydrogen in both tetrahedral and octahedral interstitial sites.. Thus, the hydrogen storage capacity of transition metals, which is limited to H/M below 2, may be exceeded with HEAs. INS spectroscopy is expected to provide new fundamental understanding of hydrogen-metal interactions in a mixed transition metal environment.
DOI: 10.5286/isis.e.rb1910256
title: Structural analysis of honeycomb ruthenates - the relationship between the dimer formation and layer stacking pattern

description: Honeycomb ruthenates (Ru4+, 4d4) are the potential playground for exotic magnetism associated with strong spin-orbit coupling. However, the real honeycomb ruthenate Li2RuO3 shows dimerization of Ru atoms where spin and orbital degrees of freedom are quenched and spin-orbit coupling does not work. To suppress the dimerization, we employed ion-exchange technique on Li2RuO3 and obtained new materials such as Cu2RuO3 and H-Li2RuO3. Cu2RuO3 does not show dimerization and displays a Van Vleck-like magnetic susceptibility as expected for d4 system with spin-orbit coupling. The proton exchanged H-Li2RuO3 was found to be non-magnetic as in Li2RuO3, suggesting the presence of dimerization. To understand the relationship between the electronic ground state and crystal structure, we will perform structural analyses with high-resolution powder neutron diffractions on the new honeycomb ruthenates.
DOI: 10.5286/isis.e.rb1910288
title: Residual stress measurement of mooring chains using neutron diffraction (Resubmission)

description: High rate of failure of mooring chains used in the offshore industry necessitates improved understanding of phenomena correlated to the fatigue life of these chains. Although fatigue damage models and methods for lifetime predictions have improved in recent years, the issue of residual stresses (RS) still is a black box. An improved model combined with little knowledge of actual residual stresses is sub-optimal and does not bring the fatigue assessment methodology much further. Hence, providing quantitative information of residual stresses in safety critical components is of high scientific value. The ENGIN-X has been capable of measuring RS in depth in steel materials and, thus, is ideally adapted for RS measurements in the case of large-scale mooring chains. The data will be compared to other measurement techniques and used to validated our numerical models.
DOI: 10.5286/isis.e.rb1910399
title: Further analysis of Indo-Persian sword blades from the Wallace Collection

description: Our long-term aim is a detailed study of the Oriental Arms & Armour in the Wallace Collection, London, which contains nearly one thousand items and is one of the most important collections of Indian arms and armour outside the subcontinent. We want to investigate in depth the quality and the kind of steel used for their production, and the different mechanical and thermal processes that were used in their manufacture. We already measured several Indo-Persian blades from the Wallace Collection in order to determine their phase distribution and microstructure. We propose to study a second set of 16 samples in a continuation experiment. The composition and microstructure of the steel in the 16 selected samples will be a starting point for the classification of the Oriental Arms & Armour section of the Wallace Collection, and indeed, other museums.
DOI: 10.5281/zenodo.2626644
title: Neutrinos from Beta Processes in a Presupernova: Probing the Isotopic Evolution of a Massive Star

description: We present datasets for neutrino luminosity, differential in neutrino energy, of 15 \(M_{\odot}\)and 30 \(M_{\odot}\) presupernova stars at various times during the stellar evolution.  We include here the total luminosity from both pair production and beta processes.  The beta process neutrino luminosities are also split into contributions from individual isotopes.  For more information, please see the attached README.txt file.
description: {"references": ["K. M. Patton, C. Lunardini, R. J. Farmer,  and F. X. Timmes ApJ 851, 6 (2017)"]}
DOI: 10.5281/zenodo.2626645
title: Neutrinos from Beta Processes in a Presupernova: Probing the Isotopic Evolution of a Massive Star

description: We present datasets for neutrino luminosity, differential in neutrino energy, of 15 \(M_{\odot}\)and 30 \(M_{\odot}\) presupernova stars at various times during the stellar evolution.  We include here the total luminosity from both pair production and beta processes.  The beta process neutrino luminosities are also split into contributions from individual isotopes.  For more information, please see the attached README.txt file.
description: {"references": ["K. M. Patton, C. Lunardini, R. J. Farmer,  and F. X. Timmes ApJ 851, 6 (2017)"]}
DOI: 10.5286/isis.e.rb1510274
title: Interaction of the nucleic acid, DNA, with a model biomembrane at the oil-water interface

description: The information gained in the study will be invaluable in aiding our understanding of the structure and transport properties of the cell membrane as well as helping in the development of vehicles to improve the delivery of nucleic acids (i.e. gene). In this experiment we would like to investigate the intermolecular interactions that occur between nucleic acids (i.e. siRNA/DNA) with mixed phospholipid/cholesterol monolayers at the oil-water interface in the presence of the divalent cation, Ca++, using neutron reflectometry in combination with contrast variation. The conformational order of the film as function of DNA/siRNA concentration will be studied and compared with comparable films at the (simpler) air-water interface.
DOI: 10.5286/isis.e.rb1510278
title: Magnetic Excitations in 50% Cu substituted BaFe2-xCuxAs2

description: We find unusual antiferromagnetic order in Cu heavily overdoped BaFeCuAs2 with the order wave vector at (0.5 0.5 1). This anitiferromagnetic signal cannot come from the parent compound directly, so understanding the origin of this AFM order can help us have a deeper understanding on the interplay between doping and magnetism. We propose to map out the whole magnetic spectrum with TOF measurement, and compare it with Co,Ni heavily overdoped BaFe2As2 which have been measured.
DOI: 10.5286/isis.e.rb1510449
title: Exchange interactions and spin gap in Cu2PO4OH

description: The mineral Libethenite, Cu2PO4OH, is an ideal system in which to study low dimensional quantum magnetism. Its magnetic behaviour is complex but is related to systems with potential applications in quantum computing. This material has motivated a number of theoretical and experimental studies but key features of Cu2PO4OH have not yet been measured. Our proposed inelastic neutron scattering experiment seeks to address this and the results will be useful for understanding this and related low-dimensional systems.
DOI: 10.5286/isis.e.rb1520060
title: Structural characterisation of chemisorbed methoxy in ZSM5: an intermediate in the methanol-to-gasoline process

description: Zeolites and zeotype materials are well established in the field of catalytic science. Particularly notable is their use for shape selective, acid-catalyzed conversions of simple hydrocarbons to alcohols, alkenes and aromatics. H-ZSM5 is a well-established catalyst for the commercially important methanol-to-gasoline and methanol-to-olefin processes. For both of these, the first step is to activate methanol by chemisorbing it to the zeolite to generate a chemisorbed methoxy species. The aim of this proposal is to structurally characterise the chemisorbed methoxy group using total scattering neutron diffraction. This will be the first time a reaction intermediate has been structurally characterised inside a zeolite.
DOI: 10.5286/isis.e.rb1520070
title: The action of membrane lytic compounds on model membranes.

description: The study of antifungal and antibacterial action is of great interest and there are still many unknowns concerning the action of membrane lytic materials, and the way that drugs, and other benefit agents cross the cell membrane barrier. Fungal infections have been on the increase in the last 10 years and are becoming increasingly resistant to conventional therapies. Under this EU funded Marie Curie project we hope to boost understanding of the mode of action of membrane lytic materials at the molecular level using a simple proxy of fungal versus mammalian cell membranes.
DOI: 10.5286/isis.e.rb1520132
title: Magnetic excitations from two-dimensional interpenetrating Cu framework in Ba2Cu3O4Cl2

description: The Heisenberg antiferromagnet is a well-known model used to describe the magnetic properties of layered and metal-organic Mott insulators which have been explored both experimentally and theoretically. Recent interest has focused on the static and dynamic studies of CFTD - an almost ideal realisation of a 2D Heisenberg antiferromagnet (AFM) on a square lattice. The excitation spectrum of this system was understood in terms of unbinding of spin-waves into spinon pairs at Q = (pi, 0) position. In this proposal we aim to investigate the inelastic spectrum of a closely related Ba2342 spin-1/2 square-lattice framework which consists of coupled AFM spin systems as a testing ground of the new theoretical model.
DOI: 10.5286/isis.e.rb1520182
title: Unraveling the structural ordering of water in amorphous calcium carbonate using neutron pdf-analysis

description: Calcium carbonates make up some of the most abundant minerals in the world. They are of great importance in geology and in the field of biomaterials as well as having several industrial applications. Despite the high interest, detailed structural information on several calcium carbonates still does not exist. This is especially true for amorphous calcium carbonate, a kinetically stabilized intermediate, also in biological mineralization. Therefore, solving the structure of ACC would increase our understanding of the formation of complex hierarchical biomaterials. Traditionally this has been attempted with MAS-NMR, EXAFS, RAMAN and many other techniques. However, this only gives information on the closest coordination sphere. By performing Neutron PDF on standardized ACC we intent to characterize the structure of ACC with emphasis on the structure of water inside the ACC.
DOI: 10.5286/isis.e.rb1520209
title: Structural studies on drugs and lipids in amphiphilic solutions

description: How drugs cross the formidable blood brain barrier in order to function is not well understood, specifically with respect to the interplay between hydrophobic and hydrophilic interactions in solution.  BBB-crossing drugs must be hydrophilic enough to be delivered to the brain through the blood stream, yet hydrophobic enough to cross into the central nervous systems.  Here we propose to investigate the atomic structure of a drug which can cross the BBB with lipids in amphiphilic solutions which mimic the environment presented by the the central nervous system.  This will provide atomic scale insights into the mechanisms by which drugs molecules can pass into the brain in order to function.
DOI: 10.5286/isis.e.rb1520306
title: Structure of High Density and Low Density solid water

description: The hypothetical connection between liquid water and the two liquid phases: Low Density Liquid (LDL) and High Density Liquid (HDL) has been difficult to prove experimentally because of super-cooled water spontaneous freezing below the homogeneous nucleation temperature and amorphous ice crystallization at crystallization temperature. Here we are proposing the neutron scattering experiment which might allow us to get into HDL and LDL phases. The idea is to build on our previous experiments on SANDALS, RB1210380 and RB1320194 where it was shown that water in a cryo-vitrification solution forms nano-clusters confined into small volumes by the surrounding dynamic matrix of cryoprotectant solvents. These small volumes prevent the formation of crystalline ice because the water in them does not have enough time to relax and expand during cryogenic quenching.
DOI: 10.5286/isis.e.rb1710347
title: Probing the Mechanisms and Control of Catalytic Activity of Perovskite SOFC Anode Materials through In-Situ Dissolution-Exsolution Studies

description: Electrode materials for devices such as solid oxide fuel cells must be catalytically active and good ionic and electronic conductors.  In particular, recent work in our laboratories has shown that A-site deficient perovskite oxides exhibit excellent performance when used in devices such as solid oxide fuel cells.  Two contrasting methods for the synthesis of such perovskites are a conventional exsolution method, or a dissolution-exsolution' method.  The aim of this experiment is to probe the mechanism of the dissolution-exsolution  processes in-situ which will enable us to better understand the structural and chemical changes and will enable us to optimise both our synthetic procedures and crystal chemistry to further optimise the electrochemical performance of such perovskites in a variety of devices.
DOI: 10.5286/isis.e.rb1820073
title: Fractionalized excitations in the zigzag pseudospin-1/2 quantum chain compound PrTiNbO6

description: One-dimensional (1D) S = 1/2 spin chains are a subject of long-standing interest, because conventional long-range ordering can be prevented and novel Luttinger-liquid phase may form due to strong quantum fluctuations. Recently, we first proposed the 4f compound, PrTiNbO6, as a perfect candidate for the 1D zigzag pseudospin-1/2 quantum antiferromagnetic chain. No magnetic transition was detected by heat capacity at least down to 0.1 K, suggesting the promising Luttinger spin-liquid ground state in PrTiNbO6. Direct probe of the ground state, spin dynamics, and excitations, as well as experimental determination of the crystal electric field parameters and the effective pseudospin-1/2 Hamiltonian, are now required to understand the interesting ground-state physics of the spin-chain compound, PrTiNbO6.
DOI: 10.5286/isis.e.rb1820170
title: Sample-cooling effects on the field-induced low-temperature magnetic phase in NaO2

description: Molecular solids like sodium superoxide NaO2 possess relatively simple crystal structures, yet their magnetism is surprisingly complex. This is presumably due to the interplay of spin, orbital and lattice degrees of freedom, which leads to intriguing effects related to reorientation of O2- molecular p orbitals. In such cases the cooling procedure leading to the magnetic ground state may be of high relevance. In our previous muSR studies of NaO2, we have discovered an intriguing magnetic phase below 3 K induced by an applied magnetic field of the order of only 100 G. Two different experiments that have been performed so far indicate a possible cooling-dependence of this effect. Here we propose to carry on the muSR investigation of the field-induced phase after various controlled cooling protocols. We expect that these measurements will finally unveil the mechanism of the observed effect.
DOI: 10.5286/isis.e.rb1820175
title: Dynamics of Solid Ionic Conductors: Na2Si2O5 and Li2Si2O5

description: We would measure vibrational spectra for Li2Si2O5 and Na2Si2O5, as well as quasielastic neutron scattering (QENS) spectra for Na2SiO5. The measurement of phonon spectra over 300-1300 K is required for characterizing the specific phonon modes relevant to the ionic conductivity and thermal expansion behavior. The measurements would help to identify the phonons which show significant changes as a function of temperature. By combining the vibrational 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 in amorphous phase and their relationship to phonons in these compounds.  QENS measurements are scheduled at IRIS during May 9-14, 2018. The present proposal is to study the phonon spectrum as a function of temperature.
DOI: 10.5286/isis.e.rb1820530
title: Water diffusion in small peptide based supramolecular materials

description: Supramolecular materials, especially supramolecular gels, have gained increasing importance in material science due to the ease of modification of these materials through chemical modification of the small organic molecules they are made up of. But whilst more and more novel gelling molecules are published, the materials characterisation is mostly neglected. We have recently investigated a hydrophobic hydrogelator by quasi-elastic neutron scattering (QENS) on LET and found that the solvent in the gel diffuses quicker than in the bulk solvent. In this proposal we would like to investigate the generality of this phenomenon by measuring QENS on two small peptide supramolecular materials, a gel based on Fmoc-diphenylalanine and nanotubes based on diphenylalanine. If the quicker diffusion is a general phenomenon, tailoring diffusion in supramolecular materials will be possible.