cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1820012-5
title: Uranium minerals related to geochemical storage of spent nuclear fuels: a powder neutron diffraction study

description: The safe storage of spent nuclear fuels is a complex challenge that belies a simple solution. The biggest scientific challenge is that storage must be over long periods of time, and knowledge of how the complex and interlinked chemistry changes is important to build robust safety cases for underground storage. One important uranium compound is studtite, [UO2(O2)(H2O)2].2H2O which dehydrates to metastudtite [UO2(O2)(H2O)2]. There are subtle structural changes that may impact on the chemical behaviour. In this project we aim to look at the dehydration using powder neutron diffraction to precisely locate the light atoms (oxygen and hydrogen) and explore these structural effects.
DOI: 10.5286/isis.e.rb2000213
title: Exploring the effects of Spin Orbit Coupling on the interplay of topology and superconductivity in CaBi2

description: A new group of materials have recently been identified displaying both superconductivity and topological insulating behaviour, which are of interest in the field of quantum computing. The interplay between superconductivity and topology has yet to be established, making a promising new avenue for research.CaBi2 is proposed to be such a material, with a superconducting transition at 1.95K. Extensive first principles calculations have highlighted the importance of the degree of spin orbit coupling involved to the phonon dispersion and electron-phonon coupling driving the superconductivity. We propose to clarify the significance of it by mapping out the single crystal phonon dispersion, looking at the in-plane Bi modes that are predicted to show a Kohn anomaly in the absence of strong spin orbit coupling.
DOI: 10.5286/isis.e.rb2000213-1
title: Exploring the effects of Spin Orbit Coupling on the interplay of topology and superconductivity in CaBi2

description: A new group of materials have recently been identified displaying both superconductivity and topological insulating behaviour, which are of interest in the field of quantum computing. The interplay between superconductivity and topology has yet to be established, making a promising new avenue for research.CaBi2 is proposed to be such a material, with a superconducting transition at 1.95K. Extensive first principles calculations have highlighted the importance of the degree of spin orbit coupling involved to the phonon dispersion and electron-phonon coupling driving the superconductivity. We propose to clarify the significance of it by mapping out the single crystal phonon dispersion, looking at the in-plane Bi modes that are predicted to show a Kohn anomaly in the absence of strong spin orbit coupling.
DOI: 10.5286/isis.e.rb2000238
title: Thermal excitations in helium as a function of temperature and pressure

description: The low energy roton-phonon excitations have been studied extensively in helium. However, the spectrum at thermal energies has not been characterised. With the development of high pressure time of flight inelastic neutron scattering measurements using helium as the pressure transmitting medium, it is clear that the excitations arising from the helium are of vital significance to understanding the excitations in the actual samples being studied. We have observed this to be the case in our previous measurements on Ammonium Sulfate, in which a strong signal was attributed to the helium. To accurately analyse that data it is vital that we obtain a model for the helium excitations. These results therefore are essential for the PhD work of ISIS funded student Bernet Meijer, and will be of great use to the wider user community.
DOI: 10.17632/4z9njrncbt.1
title: Data for: Dose-independent virulence in phoretic mites that parasitize burying beetles

description: Raw data files for the dose experiment, resource weight experiment, and mite reproduction experiment. Burying beetles with Poecilochirus carabi mites (dose, resource value) or only mites (mite reproduction experiments) were set up for reproduction with different mite doses (mite_dose) and carrion of different weight (carcass_weight; only resource value experiment). Readout variables: mite_offspring: number of mite offspring individuals that developed (deuteronymphs) beetle_offpring_no: number of beetle offspring (pupae) beetle_brood_weight_µg: sum of the weight of all beetle pupae in µg
DOI: 10.5286/isis.e.rb2000238-1
title: Thermal excitations in helium as a function of temperature and pressure

description: The low energy roton-phonon excitations have been studied extensively in helium. However, the spectrum at thermal energies has not been characterised. With the development of high pressure time of flight inelastic neutron scattering measurements using helium as the pressure transmitting medium, it is clear that the excitations arising from the helium are of vital significance to understanding the excitations in the actual samples being studied. We have observed this to be the case in our previous measurements on Ammonium Sulfate, in which a strong signal was attributed to the helium. To accurately analyse that data it is vital that we obtain a model for the helium excitations. These results therefore are essential for the PhD work of ISIS funded student Bernet Meijer, and will be of great use to the wider user community.
DOI: 10.5286/isis.e.rb2010464
title: Topological excitations in the Kondo insulator candidate YbB12

description: Recently, tremendous attention has been devoted to the discovery of new class of materials, known as topological insulator. Topological insulators have insulating bulk properties while their surface states are conducting, and protected by time-reversal symmetry. Topological insulators are interesting from a fundamental perspective due to their unusual electronic band structures and may end up with useful applications to the field of spintronics. In this proposal, we plan to investigate the physics of YbB12, a candidate Kondo topological insulator where Kondo hybridization of the localized f electrons with the conductive electronic bulk band is responsible for band-inversion. To confirm such scenario, we propose to use inelastic neutron scattering to study the electronic band excitations of this material, and determine whether YbB12 is topologically non-trivial.
DOI: 10.5286/isis.e.rb2010464-1
title: Topological excitations in the Kondo insulator candidate YbB12

description: Recently, tremendous attention has been devoted to the discovery of new class of materials, known as topological insulator. Topological insulators have insulating bulk properties while their surface states are conducting, and protected by time-reversal symmetry. Topological insulators are interesting from a fundamental perspective due to their unusual electronic band structures and may end up with useful applications to the field of spintronics. In this proposal, we plan to investigate the physics of YbB12, a candidate Kondo topological insulator where Kondo hybridization of the localized f electrons with the conductive electronic bulk band is responsible for band-inversion. To confirm such scenario, we propose to use inelastic neutron scattering to study the electronic band excitations of this material, and determine whether YbB12 is topologically non-trivial.
DOI: 10.5286/isis.e.rb2000160
title: Neutron imaging of an operational dilution refrigerator

description: We propose to use IMAT for collecting radiographies of an operational dilution refrigerator as a function of time. These images will reveal the dilution processes inside the mixing chamber and dynamics of 3He/4He liquid mixture in the refrigerator’s low temperature unit. Neutron imaging of an operational dilution refrigerator has never been previously attempted. However, with the recently commissioned IMAT Instrument, in combination with the experience and wealth of knowledge that ISIS sample environment group have acquired during decades of dilution fridges operation, this idea can now be experimentally realised for the first time. These images will provide highly valuable information for engineers, scientists and tutors, and are expected to become very popular within low temperature physics community.
DOI: 10.17632/2pj6gf66hv.2
title: Data for: The efficacy of intrawound vancomycin powder and povidone-iodine irrigation to prevent Surgical Site Infections in complex instrumented spine surgery

description: Data regarding surgical site infections in instrumented spinal surgery in a specialized spine surgery hospital. Additional data regarding spinal surgical site infections can be obtained by contacting the corresponding author.
DOI: 10.5286/isis.e.rb2000160-1
title: Neutron imaging of an operational dilution refrigerator

description: We propose to use IMAT for collecting radiographies of an operational dilution refrigerator as a function of time. These images will reveal the dilution processes inside the mixing chamber and dynamics of 3He/4He liquid mixture in the refrigerator’s low temperature unit. Neutron imaging of an operational dilution refrigerator has never been previously attempted. However, with the recently commissioned IMAT Instrument, in combination with the experience and wealth of knowledge that ISIS sample environment group have acquired during decades of dilution fridges operation, this idea can now be experimentally realised for the first time. These images will provide highly valuable information for engineers, scientists and tutors, and are expected to become very popular within low temperature physics community.
DOI: 10.5286/isis.e.rb2000200
title: High-temperature properties of molten salts and their dynamical interactions with neutrons

description: Molten salt reactors (MSRs) are a Gen-IV international forum concept. However, with sparse experimental data, their development is contingent on modelling and simulation methodologies with which to predict the high-temperature properties of molten salts and their dynamical interactions with neutrons. Recently AD and ML developed a multi-scale method for predicting, with unprecedented accuracy, the differential neutron scattering cross-section of molten salts. The method was applied to the prototypal salt sodium chloride, and we are here seeking beam-time to validate the results, fine-tune the methodology, and enable the extension of the approach to molten-salt mixtures relevant to MSRs.
DOI: 10.5286/isis.e.rb2000200-1
title: High-temperature properties of molten salts and their dynamical interactions with neutrons

description: Molten salt reactors (MSRs) are a Gen-IV international forum concept. However, with sparse experimental data, their development is contingent on modelling and simulation methodologies with which to predict the high-temperature properties of molten salts and their dynamical interactions with neutrons. Recently AD and ML developed a multi-scale method for predicting, with unprecedented accuracy, the differential neutron scattering cross-section of molten salts. The method was applied to the prototypal salt sodium chloride, and we are here seeking beam-time to validate the results, fine-tune the methodology, and enable the extension of the approach to molten-salt mixtures relevant to MSRs.
DOI: 10.17632/26m47ktkpb.1
title: Data for: A novel, precise and reliable method of determining lesion size in osteonecrosis of the femoral head using volumes

description: Calculation of intraclass correlation coefficient (ICC) for this study All other pertinent collected data is present in the figures and tables for the study.
DOI: 10.5286/isis.e.rb2010220
title: Can load re-distribution between phases in Ni-based superalloys be tailored using bi-modal microstructures?

description: Superalloys are critical materials in many power generation and jet propulsion applications, and improvements in material performance is critical to allow more efficient combustion in order to reduce fuel consumption and emissions. To allow the use of new materials in these safety-critical applications, it is of outmost importance that their behaviour is understood and can be accurately predicted. The aim of the present proposal is to increase the understanding of the effect of processing conditions on the behaviour of a newly developed superalloy. We will use in-situ neutron diffraction during deformation to understand the underlying mechanisms, and how they are affected by the microstructure. The results will also have wider implications for the entire class of materials, allowing tailoring of the manufacturing process to optimise the structure for different applications.
DOI: 10.5286/isis.e.rb2010220-1
title: Can load re-distribution between phases in Ni-based superalloys be tailored using bi-modal microstructures?

description: Superalloys are critical materials in many power generation and jet propulsion applications, and improvements in material performance is critical to allow more efficient combustion in order to reduce fuel consumption and emissions. To allow the use of new materials in these safety-critical applications, it is of outmost importance that their behaviour is understood and can be accurately predicted. The aim of the present proposal is to increase the understanding of the effect of processing conditions on the behaviour of a newly developed superalloy. We will use in-situ neutron diffraction during deformation to understand the underlying mechanisms, and how they are affected by the microstructure. The results will also have wider implications for the entire class of materials, allowing tailoring of the manufacturing process to optimise the structure for different applications.
DOI: 10.5286/isis.e.rb2068053
title: SANS characterization of developed solid lipid nanoparticles as drug carrier systems

description: Small-Angle Neutron Scattering (SANS) is a technique, which is used for bulk characterisation of multi-component systems over a large size range and is presently envisaged to help visualise structure of solid lipid nanoparticles (SLNs) developed in our lab. SANS will be performed to understand (i) particle size, (ii) shape, (iii) surface charge, (iv) phase, and (v) orientation and arrangement of various components of the SLNs. SANS measurements on the beamline SANS2d will help to undertake an extensive study of the hierarchical structure of the SLNs. It will help in defining configuration and thickness of shell and core, and presence of drug therein can be correlated with in vivo effects of these systems. SANS allows the study of nanoparticle systems in their native environments. SANS will be coupled with suitable molecular modelling and simulation studies to predict the structure.
DOI: 10.5286/isis.e.rb2068053-1
title: SANS characterization of developed solid lipid nanoparticles as drug carrier systems

description: Small-Angle Neutron Scattering (SANS) is a technique, which is used for bulk characterisation of multi-component systems over a large size range and is presently envisaged to help visualise structure of solid lipid nanoparticles (SLNs) developed in our lab. SANS will be performed to understand (i) particle size, (ii) shape, (iii) surface charge, (iv) phase, and (v) orientation and arrangement of various components of the SLNs. SANS measurements on the beamline SANS2d will help to undertake an extensive study of the hierarchical structure of the SLNs. It will help in defining configuration and thickness of shell and core, and presence of drug therein can be correlated with in vivo effects of these systems. SANS allows the study of nanoparticle systems in their native environments. SANS will be coupled with suitable molecular modelling and simulation studies to predict the structure.
DOI: 10.5286/isis.e.rb2010709
title: Field-induced magnetic structure of topological semimetal EuMnSb2

description: This proposal relates to the rapidly-expanding field of topological materials, specifically the search for materials which host Weyl fermions due to time-reversal symmetry breaking. Very recently, the layered antiferromagnet (AFM) EuMnSb2 were proposed as examples of such a system, but the evolution of the magnetic structure in an applied field has not yet been determined. We aim perform careful single crystal diffraction measurements of the magnetic structure in fields of up to 13 T. The measurements will elucidate several spin-flop transitions observed in bulk measurements. The results will establish whether or not changes in magnetic structure of EuMnSb2 can influence the topology of the electronic band structure.
DOI: 10.5286/isis.e.rb2010709-1
title: Field-induced magnetic structure of topological semimetal EuMnSb2

description: This proposal relates to the rapidly-expanding field of topological materials, specifically the search for materials which host Weyl fermions due to time-reversal symmetry breaking. Very recently, the layered antiferromagnet (AFM) EuMnSb2 were proposed as examples of such a system, but the evolution of the magnetic structure in an applied field has not yet been determined. We aim perform careful single crystal diffraction measurements of the magnetic structure in fields of up to 13 T. The measurements will elucidate several spin-flop transitions observed in bulk measurements. The results will establish whether or not changes in magnetic structure of EuMnSb2 can influence the topology of the electronic band structure.
DOI: 10.5286/isis.e.rb2010134
title: Thermodynamics of paramagnetic metal - antiferromagnetic insulator transition in RNiO3 (R = Nd, Pr)

description: In this work, we aim to understand the role of the electron, spin, and lattice degrees of freedom (DOF) in RNiO3 (R = Nd and Pr) across the metal-insulator transition (MIT). One promising approach to decipher the contribution from various DOF is to calculate the thermodynamic stability of the metallic and insulating phases. This is done by calculating the phonon, electron, and spin entropy across MIT and determine the dominant contribution to the total entropy. Using inelastic neutron scattering (INS), we plan to measure phonon and magnon scattering intensity, and subsequently correct for background, multiphonon, and multiple scattering to obtain the phonon and magnon density of states (DOS). From measured DOS, we will calculate the phonon and magnon entropy contributions and combine with simulations of the electron entropy to determine the overall thermodynamic stability across the MIT.
DOI: 10.5286/isis.e.rb2010134-1
title: Thermodynamics of paramagnetic metal - antiferromagnetic insulator transition in RNiO3 (R = Nd, Pr)

description: In this work, we aim to understand the role of the electron, spin, and lattice degrees of freedom (DOF) in RNiO3 (R = Nd and Pr) across the metal-insulator transition (MIT). One promising approach to decipher the contribution from various DOF is to calculate the thermodynamic stability of the metallic and insulating phases. This is done by calculating the phonon, electron, and spin entropy across MIT and determine the dominant contribution to the total entropy. Using inelastic neutron scattering (INS), we plan to measure phonon and magnon scattering intensity, and subsequently correct for background, multiphonon, and multiple scattering to obtain the phonon and magnon density of states (DOS). From measured DOS, we will calculate the phonon and magnon entropy contributions and combine with simulations of the electron entropy to determine the overall thermodynamic stability across the MIT.
DOI: 10.5286/isis.e.rb2000212
title: Reactions of 1-octene over H-ZSM-5: a model system for fluidised catalytic cracking

description: Fluidised catalytic cracking reactions using H-ZSM-5 zeolite are an important source of high-value hydrocarbons, being able to convert gasoline-range hydrocarbons to light olefins such as ethene and propene. As part of an iCASE studentship funded by Johnson Matthey plc, we have studied the effect of temperature and de-alumination on the cracking of a model compound by H-ZSM-5 using microreactor studies. These show striking differences in the nature of the products and the rate of deactivation of the catalyst as the conditions are varied. This prompted an INS study (RB2010486) using MAPS. Unfortunately the resolution of MAPS in the 0-2000 cm-1 region is insufficient to allow definitive assignments of the species present. TOSCA excels in this region and we request time to measure the same samples to enable better understanding of the chemistry in this commercially important reaction.
DOI: 10.17632/kc5yrhtkzj.1
title: Data for: Government Consumption and Investment: Does the Composition of Purchases Affect the Multiplier?

description: Replication code for "Government Consumption and Investment: Does the Composition of Purchases Affect the Multiplier?" by Christoph E. Boehm
DOI: 10.5286/isis.e.rb2000212-1
title: Reactions of 1-octene over H-ZSM-5: a model system for fluidised catalytic cracking

description: Fluidised catalytic cracking reactions using H-ZSM-5 zeolite are an important source of high-value hydrocarbons, being able to convert gasoline-range hydrocarbons to light olefins such as ethene and propene. As part of an iCASE studentship funded by Johnson Matthey plc, we have studied the effect of temperature and de-alumination on the cracking of a model compound by H-ZSM-5 using microreactor studies. These show striking differences in the nature of the products and the rate of deactivation of the catalyst as the conditions are varied. This prompted an INS study (RB2010486) using MAPS. Unfortunately the resolution of MAPS in the 0-2000 cm-1 region is insufficient to allow definitive assignments of the species present. TOSCA excels in this region and we request time to measure the same samples to enable better understanding of the chemistry in this commercially important reaction.
DOI: 10.5286/isis.e.rb2010630
title: Direct observation of protein refolding in mixed surfactant systems using contrast variation SANS

description: Protein renaturation in the presence of ionic-nonionic surfactant mixtures was recently reported for a handful of systems using spectroscopy and small-angle X-ray scattering. However, a mechanistic understanding of this phenomenon is still lacking, and the driving forces and conformational landscape of the protein are yet to be defined. In this experiment, we will use contrast-variation small-angle neutron scattering to elaborate a detailed model of interaction between human growth hormone, sodium dodecyl sulfate and dodecyl maltoside. The use of specific deuteration schemes will provide contrasts that discriminate the contribution to the scattering from different parts of the system, allowing to focus on structural changes on the protein and migration of surfactants between protein and micelles. This investigation is part of an industrial collaboration with Ferring Pharmaceuticals A/S.
DOI: 10.5286/isis.e.rb2010630-1
title: Direct observation of protein refolding in mixed surfactant systems using contrast variation SANS

description: Protein renaturation in the presence of ionic-nonionic surfactant mixtures was recently reported for a handful of systems using spectroscopy and small-angle X-ray scattering. However, a mechanistic understanding of this phenomenon is still lacking, and the driving forces and conformational landscape of the protein are yet to be defined. In this experiment, we will use contrast-variation small-angle neutron scattering to elaborate a detailed model of interaction between human growth hormone, sodium dodecyl sulfate and dodecyl maltoside. The use of specific deuteration schemes will provide contrasts that discriminate the contribution to the scattering from different parts of the system, allowing to focus on structural changes on the protein and migration of surfactants between protein and micelles. This investigation is part of an industrial collaboration with Ferring Pharmaceuticals A/S.