cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2210214-1
title: Probing the efficacy of Li-ion and Na-ion storage in hard carbon electrodes via total neutron scattering at different states of discharge

description: Sodium-ion battery technology is an emerging topic of interest for energy storage applications due to its lower cost and safer nature compared to lithium-ion (Li-ion) batteries. Amorphous hard carbon (HC) materials, which were employed during the commercialization of Li-ion batteries by Sony have been suggested as a leading candidate for the Na-ion battery anode. In this project, we will continue to study HC electrodes post cycling, which according to our recent review has not to the best of our knowledge been performed. By studying the structure of the materials post-cycling and relating the performance to the HC structure we hope to elucidate charge storage mechanisms and guide the design of HC materials for optimized performance in Na-ion batteries. By studying HC vs Li post cycling we aim to be able to further elucidate the structure-performance relationship against the literature.
DOI: 10.5286/isis.e.rb2210378
title: Dynamic imaging of twin formation in NiMnGa based magnetic shapememory alloys under cyclic magnetic field.

description: Magnetic shape memory alloys (MSMA) are a unique class of material which produce huge elongation (up to 6%) upon the application of a magnetic field. This combined with their fast response makes them ideal for actuator applications. They achieve these unique properties through a deformation mechanism called twinning. Twinning is an important phenomenon which is widespread in metals and alloys. Because of the high speed of twinning these are often studied after the phenomenon has occurred. We are proposing a new stroboscopic imaging method to directly view the twinning phenomenon in magnetic shape memory alloys while the material undergoes twinning in a cyclic way. In a first of its kind experiment, we will be using a custom made rig to apply a cyclic magnetic field while synchronously collecting 4D neutron data to elucidate the dynamic nature of the twinning phenomenon.
DOI: 10.5286/isis.e.rb2210378-1
title: Dynamic imaging of twin formation in NiMnGa based magnetic shapememory alloys under cyclic magnetic field.

description: Magnetic shape memory alloys (MSMA) are a unique class of material which produce huge elongation (up to 6%) upon the application of a magnetic field. This combined with their fast response makes them ideal for actuator applications. They achieve these unique properties through a deformation mechanism called twinning. Twinning is an important phenomenon which is widespread in metals and alloys. Because of the high speed of twinning these are often studied after the phenomenon has occurred. We are proposing a new stroboscopic imaging method to directly view the twinning phenomenon in magnetic shape memory alloys while the material undergoes twinning in a cyclic way. In a first of its kind experiment, we will be using a custom made rig to apply a cyclic magnetic field while synchronously collecting 4D neutron data to elucidate the dynamic nature of the twinning phenomenon.
DOI: 10.48370/ofd/pg9fsb/xwdlb8
title: Chmiel Joanna.pdf

description: :unav
DOI: 10.48370/ofd/pg9fsb
title: Analiza gospodarki odpadami komunalnymi w mieście Siemiatycze

description: Promotor: Elżbieta Malzahn
DOI: 10.5286/isis.e.rb2210314
title: Using neutron tomography to understand Neoproterozoic stromatolite morphology and mineral phase relationships

description: Stromatolites are laminated organo-sedimentary structures formed due to complex interactions between biological activity, sedimentation, and mineral precipitation. In this proposal, we seek to conduct high-resolution (spatial resolution = 0.06 mm) neutron tomography of diverse 1000–900 million-year-old fossil stromatolites from the Neoproterozoic Era, a period of environmental perturbations featuring major glacial events and rapid atmospheric oxygenation. We will acquire 3D volumes within three distinct stromatolites in order to understand relationships between biological layers and carbonate layers, identifying mineralogical phenomena and spatial distributions of diverse carbonate minerals to elucidate their mineralisation pathways, and provide 3D contextualisation of inorganic geochemical analyses that are also being conducted on these materials as part of a wider research programme.
DOI: 10.5286/isis.e.rb2210314-1
title: Using neutron tomography to understand Neoproterozoic stromatolite morphology and mineral phase relationships

description: Stromatolites are laminated organo-sedimentary structures formed due to complex interactions between biological activity, sedimentation, and mineral precipitation. In this proposal, we seek to conduct high-resolution (spatial resolution = 0.06 mm) neutron tomography of diverse 1000–900 million-year-old fossil stromatolites from the Neoproterozoic Era, a period of environmental perturbations featuring major glacial events and rapid atmospheric oxygenation. We will acquire 3D volumes within three distinct stromatolites in order to understand relationships between biological layers and carbonate layers, identifying mineralogical phenomena and spatial distributions of diverse carbonate minerals to elucidate their mineralisation pathways, and provide 3D contextualisation of inorganic geochemical analyses that are also being conducted on these materials as part of a wider research programme.
DOI: 10.5286/isis.e.rb2210134
title: Self-assembly of the beta blocker, acebutolol hydrochloride

description: Some drug molecules are surface active and, as such, self-assemble into micellar structures when present above a concentration known as their critical micelle concentration (cmc), although there is evidence of pre-micellar aggregation with some drugs. What is not currently understood is whether this “surfactant-like” behaviour is important for the drug's therapeutic activity. As part of a larger study aimed at gaining insight into the structure-function relationship between a drug’s surface active nature and its therapeutic activity, we wish to perform contrast variation SANS experiments in order to understand how the conditions that the drug, here the commonly used beta blocker acebutolol hydrochloride, would encounter in the body might influence its aggregation behaviour. The results of this study will be combined with the results of molecular dynamic simulations.
DOI: 10.5286/isis.e.rb2210134-1
title: Self-assembly of the beta blocker, acebutolol hydrochloride

description: Some drug molecules are surface active and, as such, self-assemble into micellar structures when present above a concentration known as their critical micelle concentration (cmc), although there is evidence of pre-micellar aggregation with some drugs. What is not currently understood is whether this “surfactant-like” behaviour is important for the drug's therapeutic activity. As part of a larger study aimed at gaining insight into the structure-function relationship between a drug’s surface active nature and its therapeutic activity, we wish to perform contrast variation SANS experiments in order to understand how the conditions that the drug, here the commonly used beta blocker acebutolol hydrochloride, would encounter in the body might influence its aggregation behaviour. The results of this study will be combined with the results of molecular dynamic simulations.
DOI: 10.48370/ofd/xbufpt
title: Hypoxylon fuscum (Persoon) Fries, 2585

description: Fungarium Macromycetes
DOI: 10.5286/isis.e.rb2210135
title: New insight into interactions of statins with lipid monolayers

description: Statins are commonly administered to reduce cholesterol. Drug-lipid interactions determine the passive transport of drugs through membranes, yet work is required to elucidate the structure-function relationship of series of statins. Here we build on recent work comparing interactions of pravastatin, fluvastatin and simvastatin (different hydrophobicity) with DMPS and DMPC lipid monolayers (different charge). We learned in a recent neutron reflectometry experiment a great depth of information about relative squeeze out of these drugs with changing surface pressure, as well as prolonged interactions of simvastatin. However, our structural dataset is incomplete, and we do not know is pravastatin rearranges to avoid squeeze out with DMPC or if there is an extended structure for simvastatin with DMPS. The proposed additional measurements will allow us to complete this study for publication.
DOI: 10.5286/isis.e.rb2210135-1
title: New insight into interactions of statins with lipid monolayers

description: Statins are commonly administered to reduce cholesterol. Drug-lipid interactions determine the passive transport of drugs through membranes, yet work is required to elucidate the structure-function relationship of series of statins. Here we build on recent work comparing interactions of pravastatin, fluvastatin and simvastatin (different hydrophobicity) with DMPS and DMPC lipid monolayers (different charge). We learned in a recent neutron reflectometry experiment a great depth of information about relative squeeze out of these drugs with changing surface pressure, as well as prolonged interactions of simvastatin. However, our structural dataset is incomplete, and we do not know is pravastatin rearranges to avoid squeeze out with DMPC or if there is an extended structure for simvastatin with DMPS. The proposed additional measurements will allow us to complete this study for publication.
DOI: 10.5286/isis.e.rb2210289
title: Probing the change in the structure of an ionic liquid upon a liquid-liquid transition

description: Crystalline solids are characterised by high ordering at a microscopic level, forming a crystal lattice. It is common for a crystalline material to occur at different crystalline forms, with different lattices (polymorphism). In liquids, molecules are disordered, albeit strongly interacting, and are able to move freely with respect to one another. Although some elements and metal oxides have more than one liquid structure, displaying high-temperature liquid-liquid transitions (LLTs), only a handful of room-temperature liquids display LLTs. Recently, an entire family of ionic liquids (salts that are liquid around room temperature) have been reported to display LLTs below ambient temperature. This study aims to uncover, for the first time, how molecules of ionic liquids rearrange themselves upon such transition, and how this phenomenon could be used to design new functional liquids.
DOI: 10.5281/zenodo.6323745
title: Burst experiment

description: Data set and scripts used for a manuscript entitled "Revisiting the burst experiment for fracture toughness under confining pressure". Please refer "Readme.md" for details.
DOI: 10.5286/isis.e.rb2210289-1
title: Probing the change in the structure of an ionic liquid upon a liquid-liquid transition

description: Crystalline solids are characterised by high ordering at a microscopic level, forming a crystal lattice. It is common for a crystalline material to occur at different crystalline forms, with different lattices (polymorphism). In liquids, molecules are disordered, albeit strongly interacting, and are able to move freely with respect to one another. Although some elements and metal oxides have more than one liquid structure, displaying high-temperature liquid-liquid transitions (LLTs), only a handful of room-temperature liquids display LLTs. Recently, an entire family of ionic liquids (salts that are liquid around room temperature) have been reported to display LLTs below ambient temperature. This study aims to uncover, for the first time, how molecules of ionic liquids rearrange themselves upon such transition, and how this phenomenon could be used to design new functional liquids.
DOI: 10.5281/zenodo.6323744
title: Burst experiment

description: Data set and scripts used for a manuscript entitled "Revisiting the burst experiment for fracture toughness under confining pressure". Please refer "Readme.md" for details.
DOI: 10.5286/isis.e.rb2200006
title: Analysing the Impact of Atmospheric Neutrons on Zynq MPSoC Accelerated Applications

description: System-on-Chip FPGAs (SoC-FPGAs) are increasingly used in several areas, such as datacenters and edge applications, to improve energy efficiency and computation latency. However, modern SoC-FPGAs are susceptible to Single Event Upsets (SEUs) that can corrupt the device’s configuration and user memories, leading to application failures. In May 2021, the University of Piraeus, the University of Manchester, and scientists from the RAL ISIS facility performed neutron radiation experiments to characterize a Zynq UltraScale+ MPSoC and evaluate the reliability of datacenter applications, most of which were SW-only designs. This proposal continues research in the same direction, but with an emphasis on evaluating the reliability of various SW/HW co-design applications targeting the Zynq UltraScale+ MPSoC and the Zynq-7020 APSoC device.
DOI: 10.5286/isis.e.rb2200006-1
title: Analysing the Impact of Atmospheric Neutrons on Zynq MPSoC Accelerated Applications

description: System-on-Chip FPGAs (SoC-FPGAs) are increasingly used in several areas, such as datacenters and edge applications, to improve energy efficiency and computation latency. However, modern SoC-FPGAs are susceptible to Single Event Upsets (SEUs) that can corrupt the device’s configuration and user memories, leading to application failures. In May 2021, the University of Piraeus, the University of Manchester, and scientists from the RAL ISIS facility performed neutron radiation experiments to characterize a Zynq UltraScale+ MPSoC and evaluate the reliability of datacenter applications, most of which were SW-only designs. This proposal continues research in the same direction, but with an emphasis on evaluating the reliability of various SW/HW co-design applications targeting the Zynq UltraScale+ MPSoC and the Zynq-7020 APSoC device.
DOI: 10.5286/isis.e.rb2210320
title: SANS structural characterization of composite polymeric electrolytes based on microporous materials for lithium-ion batteries

description: The combination of a PVDF-based polymer matrix with different types of nanofillers is an actively being studied research topic. Microporous materials, particularly metal–organic frameworks (MOFs) and zeolites not only can function as extra liquid electrolyte storage areas: they also excel in acting as enhancers of the migration process of the lithium ions. Nonetheless, there is still a lack of understanding of which is the real mechanism of battery improvement induced by the usage of these materials: which characteristics of the nanofillers made of MOF and zeolites are key to modulate the structure and performance of the PVDF host matrix. This proposal aims at studying the structural characterization of the aforementioned nanocomposites at the nanoscale, to link the performance of these nanocomposite-based materials with the characteristics of the electrolytes of which they are composed
DOI: 10.5286/isis.e.rb2210320-1
title: SANS structural characterization of composite polymeric electrolytes based on microporous materials for lithium-ion batteries

description: The combination of a PVDF-based polymer matrix with different types of nanofillers is an actively being studied research topic. Microporous materials, particularly metal–organic frameworks (MOFs) and zeolites not only can function as extra liquid electrolyte storage areas: they also excel in acting as enhancers of the migration process of the lithium ions. Nonetheless, there is still a lack of understanding of which is the real mechanism of battery improvement induced by the usage of these materials: which characteristics of the nanofillers made of MOF and zeolites are key to modulate the structure and performance of the PVDF host matrix. This proposal aims at studying the structural characterization of the aforementioned nanocomposites at the nanoscale, to link the performance of these nanocomposite-based materials with the characteristics of the electrolytes of which they are composed
DOI: 10.5286/isis.e.rb2210326
title: Endosomal Interaction of Lipid Nanoparticles

description: There has been a shift in the pharmaceutical industry's focus towards development of therapeutic molecules that act at specific sub-cellular compartments, thereby creating a demand for advanced delivery vehicles that convey their payload to the required site of action. A common feature of intracellular delivery is that the delivery vehicle is taken up by the target cells via endocytosis with the vehicle becoming engulfed in the endosome. In order for the therapeutic molecule to exert its action, it must escape from the endosome. Neutron reflectometry will help to unravel the interaction(s) between the lipid nanoparticles, carrying nucleic acid, of interest here and the endosomal membranes (and in particular the early stage endosomal membranes) to enable the design of efficient delivery vehicles that can escape the endosome at an early stage with an intact nucleic acid payload.
DOI: 10.5286/isis.e.rb2210326-1
title: Endosomal Interaction of Lipid Nanoparticles

description: There has been a shift in the pharmaceutical industry's focus towards development of therapeutic molecules that act at specific sub-cellular compartments, thereby creating a demand for advanced delivery vehicles that convey their payload to the required site of action. A common feature of intracellular delivery is that the delivery vehicle is taken up by the target cells via endocytosis with the vehicle becoming engulfed in the endosome. In order for the therapeutic molecule to exert its action, it must escape from the endosome. Neutron reflectometry will help to unravel the interaction(s) between the lipid nanoparticles, carrying nucleic acid, of interest here and the endosomal membranes (and in particular the early stage endosomal membranes) to enable the design of efficient delivery vehicles that can escape the endosome at an early stage with an intact nucleic acid payload.
DOI: 10.5286/isis.e.rb2210141
title: 3D mapping of the tilted spiral and low temperature skyrmion state in Cu2OSeO3 Instrument

description: Recently, a low temperature skyrmion (LTS) state has been observed in Cu2OSeO3, stabilised by magnetic anisotropies. With the LTS state, a tilted spiral (TS) state has also been observed,mediating the transition of the system into the LTS state. In previous measurements, we observed an anomalous loss of conical intensity for positive applied field compared to negative. Motivated by these observations, we plan to exploit the unique 3-D vector field available at ISIS to 3D map the magnetic scattering profile of the conical, TS and LTS states.
DOI: 10.5286/isis.e.rb2210141-1
title: 3D mapping of the tilted spiral and low temperature skyrmion state in Cu2OSeO3 Instrument

description: Recently, a low temperature skyrmion (LTS) state has been observed in Cu2OSeO3, stabilised by magnetic anisotropies. With the LTS state, a tilted spiral (TS) state has also been observed,mediating the transition of the system into the LTS state. In previous measurements, we observed an anomalous loss of conical intensity for positive applied field compared to negative. Motivated by these observations, we plan to exploit the unique 3-D vector field available at ISIS to 3D map the magnetic scattering profile of the conical, TS and LTS states.
DOI: 10.5286/isis.e.rb2210383
title: Characterisation of adsorbed hydrogen on a novel Co/C catalyst

description: Evonik Industries have recently developed a novel carbon supported cobalt catalyst. The catalyst is active for a variety of selective hydrogenation reactions and the conversion of syngas (CO+H2) into light olefins and alcohols under mild conditions. Our previous INS studies of the interaction of hydrogen with the catalyst observed an intense peak at 46 cm−1, which we assigned as the J = 0 → 1 rotational transition of adsorbed H2. For the transition to fall to 46 cm−1 would require the H–H bondlength to increase to ~1.2 Å from 0.746 Å. Such a pronounced change in bondlength should be easily detectable by NIMROD and is the aim of this proposal. The H–H distance of H2 adsorbed on a supported catalyst has never been directly measured, so even a null result (an unchanged bondlength) is publishable. If there is a dramatic increase in the H2 bondlength, this will be a major result.
DOI: 10.5286/isis.e.rb2210383-1
title: Characterisation of adsorbed hydrogen on a novel Co/C catalyst

description: Evonik Industries have recently developed a novel carbon supported cobalt catalyst. The catalyst is active for a variety of selective hydrogenation reactions and the conversion of syngas (CO+H2) into light olefins and alcohols under mild conditions. Our previous INS studies of the interaction of hydrogen with the catalyst observed an intense peak at 46 cm−1, which we assigned as the J = 0 → 1 rotational transition of adsorbed H2. For the transition to fall to 46 cm−1 would require the H–H bondlength to increase to ~1.2 Å from 0.746 Å. Such a pronounced change in bondlength should be easily detectable by NIMROD and is the aim of this proposal. The H–H distance of H2 adsorbed on a supported catalyst has never been directly measured, so even a null result (an unchanged bondlength) is publishable. If there is a dramatic increase in the H2 bondlength, this will be a major result.
DOI: 10.5286/isis.e.rb2210385
title: Solving the origin of high viscoelasticity in films of cyclodextrin inclusion complexes with mixed surfactants

description: We have investigated highly viscoelastic films of alpha-cyclodextrin/surfactant mixtures at the air/water interface for over a decade with the aim of understanding and controlling their behavior to design new functional coatings. The most viscoelastic films comprise a monolayer of inclusion complexes and occur at lower than ambient temperature. Recently, we have started to investigate systems involving mixed surfactant headgroups where even higher viscoelasticities have been revealed in certain mixtures. Even so, the interfacial compositions have not yet been resolved. In September, we conducted an experiment on 40 samples using FIGARO, but in order to publish our results, we are missing data on samples involving one surfactant and we require some repeats to reduce random errors in the dataset. We duly request 1 day of beam time on INTER to complete this study for immediate publication.
DOI: 10.5286/isis.e.rb2210385-1
title: Solving the origin of high viscoelasticity in films of cyclodextrin inclusion complexes with mixed surfactants

description: We have investigated highly viscoelastic films of alpha-cyclodextrin/surfactant mixtures at the air/water interface for over a decade with the aim of understanding and controlling their behavior to design new functional coatings. The most viscoelastic films comprise a monolayer of inclusion complexes and occur at lower than ambient temperature. Recently, we have started to investigate systems involving mixed surfactant headgroups where even higher viscoelasticities have been revealed in certain mixtures. Even so, the interfacial compositions have not yet been resolved. In September, we conducted an experiment on 40 samples using FIGARO, but in order to publish our results, we are missing data on samples involving one surfactant and we require some repeats to reduce random errors in the dataset. We duly request 1 day of beam time on INTER to complete this study for immediate publication.