cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2010794
title: Spin-phonon coupling in Mn1-xFexSi

description: We propose to investigate the coupling of lattice to spin degrees of freedom in the helimagnet MnSi and study the effect of Fe substitution in Mn1-xFexSi with x=0.09 and 0.14. Previously, we found magnetically induced renormalization of phonons in isostructural FeSi and preliminary data for MnSi encourage a detailed study – in particular with respect to the fascinating magnetic properties of the latter compound. The focus of the study will be on the momentum dependent phonon renormalization for which we need to investigate a significant part of reciprocal space with a particular focus on the 110-001 scattering plane since we found strongly increased phonon line widths in FeSi at Q=(2.5,2.5,2.5).The high sensitivity of magnetic phenomena to extrinsic parameters makes this compound series ideal to unravel and understand magnetism-induced phonon renormalization.
DOI: 10.5286/isis.e.rb2010794-1
title: Spin-phonon coupling in Mn1-xFexSi

description: We propose to investigate the coupling of lattice to spin degrees of freedom in the helimagnet MnSi and study the effect of Fe substitution in Mn1-xFexSi with x=0.09 and 0.14. Previously, we found magnetically induced renormalization of phonons in isostructural FeSi and preliminary data for MnSi encourage a detailed study – in particular with respect to the fascinating magnetic properties of the latter compound. The focus of the study will be on the momentum dependent phonon renormalization for which we need to investigate a significant part of reciprocal space with a particular focus on the 110-001 scattering plane since we found strongly increased phonon line widths in FeSi at Q=(2.5,2.5,2.5).The high sensitivity of magnetic phenomena to extrinsic parameters makes this compound series ideal to unravel and understand magnetism-induced phonon renormalization.
DOI: 10.5286/isis.e.rb2010546
title: Doped YAG nanoparticles: neutron diffraction to explain luminescent properties by the lattice features

description: Doped YAG is an important material with interesting technological applications in inorganic electroluminescence displays, X-ray scintillators, etc. In order to control the morphology and particle size of products, we modified the preparation methods by adding some additives (polymers, metals and glasses), thus improving the luminescent properties. Particularly, one of the most interesting and puzzling result is that, when dealing with nano-powders with the same particle size, we observed the same emission spectra but values of the quantum efficiency changing about twice. In addition to this, in some samples it was observed a small red shift of the emission band. The goal of this study is to investigate the lattice disorder and strain content of crystalline structure of cerium doped YAG nanoparticles obtained via modified urea glass route by combining Neutron and X-Ray Diffraction.
DOI: 10.5286/isis.e.rb2010546-1
title: Doped YAG nanoparticles: neutron diffraction to explain luminescent properties by the lattice features

description: Doped YAG is an important material with interesting technological applications in inorganic electroluminescence displays, X-ray scintillators, etc. In order to control the morphology and particle size of products, we modified the preparation methods by adding some additives (polymers, metals and glasses), thus improving the luminescent properties. Particularly, one of the most interesting and puzzling result is that, when dealing with nano-powders with the same particle size, we observed the same emission spectra but values of the quantum efficiency changing about twice. In addition to this, in some samples it was observed a small red shift of the emission band. The goal of this study is to investigate the lattice disorder and strain content of crystalline structure of cerium doped YAG nanoparticles obtained via modified urea glass route by combining Neutron and X-Ray Diffraction.
DOI: 10.5286/isis.e.rb2010596
title: Probing 1D Magnetism in Lanthanide Formate Oxalate Frameworks

description: Coordination frameworks built from connecting metal centres with organic ligands are ideal hosts for low dimensional magnetic behaviour, which is of significant interest due to the exotic states associated with it. We have recently shown that the Ln(HCO2)3 phases can host strong Ising-like 1D ferromagnetic order, which combined with frustrated triangular antiferromagnetic coupling between neighbouring chains, gives rise to unique forms of magnetic order at low temperature. The Ln(HCO2)(C2O4) frameworks adopt a closely related structure to the Ln(HCO2)3 phases but with symmetry lowering, likely to affect their extent of magnetic frustration and zig-zag chains, which may affect the orientation of the Ising-like anisotropy. We propose to study the diffuse magnetic scattering in Tb(HCO2)(C2O4) and Ho(HCO2)(C2O4) to provide insight into the local magnetic correlations in these materials.
DOI: 10.5286/isis.e.rb2010596-1
title: Probing 1D Magnetism in Lanthanide Formate Oxalate Frameworks

description: Coordination frameworks built from connecting metal centres with organic ligands are ideal hosts for low dimensional magnetic behaviour, which is of significant interest due to the exotic states associated with it. We have recently shown that the Ln(HCO2)3 phases can host strong Ising-like 1D ferromagnetic order, which combined with frustrated triangular antiferromagnetic coupling between neighbouring chains, gives rise to unique forms of magnetic order at low temperature. The Ln(HCO2)(C2O4) frameworks adopt a closely related structure to the Ln(HCO2)3 phases but with symmetry lowering, likely to affect their extent of magnetic frustration and zig-zag chains, which may affect the orientation of the Ising-like anisotropy. We propose to study the diffuse magnetic scattering in Tb(HCO2)(C2O4) and Ho(HCO2)(C2O4) to provide insight into the local magnetic correlations in these materials.
DOI: 10.5286/isis.e.rb2010152
title: Plant Antimicrobial Protein Interactions with Self-Assembled Floating Membrane Models of Plant and Bacterial Membranes

description: Previously (RB1910140) we developed free floating model plant and pathogen membranes where complex unsaturated lipid mixtures and sterols which can be self-assembled adjacent to anionic PEGylated thiol self-assembling monolayers (SAM). Here, we will examine the interaction of plant defence protein purothionin, under physiologically accurate conditions using this sample system. Furthermore, we will examine whether this novel sample system has any particular issues relating to this kind of interaction studies and how the disruption of the floating bilayer affects the system behaviour. For our study we will generate four different membranes – two plant plasma membrane models of different complexity in their lipid composition and two bacterial models. The distribution of purothionin across each membrane, as well as the position and condition of each membrane itself will be elucidated.
DOI: 10.5286/isis.e.rb2010152-1
title: Plant Antimicrobial Protein Interactions with Self-Assembled Floating Membrane Models of Plant and Bacterial Membranes

description: Previously (RB1910140) we developed free floating model plant and pathogen membranes where complex unsaturated lipid mixtures and sterols which can be self-assembled adjacent to anionic PEGylated thiol self-assembling monolayers (SAM). Here, we will examine the interaction of plant defence protein purothionin, under physiologically accurate conditions using this sample system. Furthermore, we will examine whether this novel sample system has any particular issues relating to this kind of interaction studies and how the disruption of the floating bilayer affects the system behaviour. For our study we will generate four different membranes – two plant plasma membrane models of different complexity in their lipid composition and two bacterial models. The distribution of purothionin across each membrane, as well as the position and condition of each membrane itself will be elucidated.
DOI: 10.5286/isis.e.rb1920020
title: Watching the Birth & Death of Chemical Bonds with Pulsed Neutrons: The Case of Nitric Oxide

description: The primary aim of this proposal is to explore new ways for neutrons to probe the creation & disruption of chemical bonds in condensed matter. The system of choice for this programme of work is nitric oxide across its solid and liquid phases, given its ability to dimerise by electron-spin-pairing mechanisms in a controllable and well-defined manner as a function of pressure and temperature. In addition to these drivers, these experiments will also address a number of pending questions, including changes to chemical bonding and structure in both the liquid and solid relative to the isolated molecule. We anticipate that the lessons learnt from this work will find immediate application to the study of more complex systems of practical interest, given the relevance and importance of this diatomic system as a chemical intermediate in environmental and industrial processes.
DOI: 10.5286/isis.e.rb1920020-1
title: Watching the Birth & Death of Chemical Bonds with Pulsed Neutrons: The Case of Nitric Oxide

description: The primary aim of this proposal is to explore new ways for neutrons to probe the creation & disruption of chemical bonds in condensed matter. The system of choice for this programme of work is nitric oxide across its solid and liquid phases, given its ability to dimerise by electron-spin-pairing mechanisms in a controllable and well-defined manner as a function of pressure and temperature. In addition to these drivers, these experiments will also address a number of pending questions, including changes to chemical bonding and structure in both the liquid and solid relative to the isolated molecule. We anticipate that the lessons learnt from this work will find immediate application to the study of more complex systems of practical interest, given the relevance and importance of this diatomic system as a chemical intermediate in environmental and industrial processes.
DOI: 10.5286/isis.e.rb1920020-2
title: Watching the Birth & Death of Chemical Bonds with Pulsed Neutrons: The Case of Nitric Oxide

description: The primary aim of this proposal is to explore new ways for neutrons to probe the creation & disruption of chemical bonds in condensed matter. The system of choice for this programme of work is nitric oxide across its solid and liquid phases, given its ability to dimerise by electron-spin-pairing mechanisms in a controllable and well-defined manner as a function of pressure and temperature. In addition to these drivers, these experiments will also address a number of pending questions, including changes to chemical bonding and structure in both the liquid and solid relative to the isolated molecule. We anticipate that the lessons learnt from this work will find immediate application to the study of more complex systems of practical interest, given the relevance and importance of this diatomic system as a chemical intermediate in environmental and industrial processes.
DOI: 10.5286/isis.e.rb2010156
title: Inelastic Neutron Scattering for Poly-indolequinones

description: The poly-indolequinone polymers such as polydopamine and the melanins have seen an explosion of interest in the past decade due to their potential application ranging from multifunctional coatings to functional materials in devices and sensors. Recently, we have performed the first ever inelastic neutron scattering (INS) experiment on one of the poly indolequinone polymers, melanin, to help investigate some of its properties in light of previous conductivity and heat capacity measurements. Furthermore, we have been modelling the spectra utilising a new computational approach. We wish to validate this new approach. We wish to obtain new INS spectra on simpler materials (polydopamine and starting monomers) to confirm our new methods.
DOI: 10.5286/isis.e.rb2010156-1
title: Inelastic Neutron Scattering for Poly-indolequinones

description: The poly-indolequinone polymers such as polydopamine and the melanins have seen an explosion of interest in the past decade due to their potential application ranging from multifunctional coatings to functional materials in devices and sensors. Recently, we have performed the first ever inelastic neutron scattering (INS) experiment on one of the poly indolequinone polymers, melanin, to help investigate some of its properties in light of previous conductivity and heat capacity measurements. Furthermore, we have been modelling the spectra utilising a new computational approach. We wish to validate this new approach. We wish to obtain new INS spectra on simpler materials (polydopamine and starting monomers) to confirm our new methods.
DOI: 10.5286/isis.e.rb2010283-2
title: Muon Spin Relaxation studies on superconducting Ba1-xSrxNi2As2

description: The interplay between nematicity, magnetism and superconductivity is the key to understand the physics of iron-based superconductivity. Recently, BaNi2As2 and SrNi2As2, both being superconducting below 0.6 K without evidence of magnetic order or fluctuations, offers a unique opportunity to study the role of nematic fluctuations in the electron Cooper pairing without the effect of magnetic fluctuations. To elucidate the precise relationship between nematicity and superconductivity in Ba1-xSrxNi2As2, we propose to perform μSR experiments to measure the magnetic penetration depth of Ba1-xSrxNi2As2 (x = 0, 0.7, and 1). The success of the experiments will tell us the doping evolution the superconducting gap symmetry, which should help to understand how nematic fluctuations enhance superconductivity in Ba1-xSrxNi2As2.
DOI: 10.5286/isis.e.rb2010380
title: The effect of Framework Structure, Composition and Sorbate - Framework Interactions on Controlled Anticancer Drug Release by Zeolites.

description: Zeolites are a promising group of materials for use in controlled delivery systems of anticancer drugs such as 5-Fluorouracil (5-FU) as they are crystalline, relatively cheap and possess channels and cavities that are suitable for accommodating different drugs. We will use INS to probe the interactions of 5-FU upon adsorption into acidic faujasite (FAU) and beta type (BEA) zeolites, (counterion H+) whilst varying the Si/Al ratios (Si/Al = 5 and 80 for FAU, 12.5 and 360 for BEA) and thus the number of adsorption sites. We aim to observe shifts and broadenings of bands for both the zeolite hydroxyls and the 5-FU functional groups upon interaction with zeolite Brønsted acid sites. Understanding the strength of such interactions will help us gain significant insight into preliminary data from experimental release profiles, which shows faster release in zeolites with higher Si/Al ratios.
DOI: 10.5286/isis.e.rb2010380-1
title: The effect of Framework Structure, Composition and Sorbate - Framework Interactions on Controlled Anticancer Drug Release by Zeolites.

description: Zeolites are a promising group of materials for use in controlled delivery systems of anticancer drugs such as 5-Fluorouracil (5-FU) as they are crystalline, relatively cheap and possess channels and cavities that are suitable for accommodating different drugs. We will use INS to probe the interactions of 5-FU upon adsorption into acidic faujasite (FAU) and beta type (BEA) zeolites, (counterion H+) whilst varying the Si/Al ratios (Si/Al = 5 and 80 for FAU, 12.5 and 360 for BEA) and thus the number of adsorption sites. We aim to observe shifts and broadenings of bands for both the zeolite hydroxyls and the 5-FU functional groups upon interaction with zeolite Brønsted acid sites. Understanding the strength of such interactions will help us gain significant insight into preliminary data from experimental release profiles, which shows faster release in zeolites with higher Si/Al ratios.
DOI: 10.5286/isis.e.rb2010424
title: New oxide ion conductors: Local structure and structure-property relationships

description: Oxide ion conductors are key components in a number of technologically important applications. Our research programme on the development of new oxide ion conductors, using neutron scattering methods in conjunction with computational modelling, has resulted in new insight into the relationships between structure, dynamics and properties in some of the leading solid electrolytes. In this proposal we request 3 days of POLARIS beamtime to investigate the structural properties of a new family of oxide ion conductors. POLARIS will be essential to understand both their long-range average structure and the detailed changes in local coordination environments responsible for conductivity.
DOI: 10.5286/isis.e.rb2010424-1
title: New oxide ion conductors: Local structure and structure-property relationships

description: Oxide ion conductors are key components in a number of technologically important applications. Our research programme on the development of new oxide ion conductors, using neutron scattering methods in conjunction with computational modelling, has resulted in new insight into the relationships between structure, dynamics and properties in some of the leading solid electrolytes. In this proposal we request 3 days of POLARIS beamtime to investigate the structural properties of a new family of oxide ion conductors. POLARIS will be essential to understand both their long-range average structure and the detailed changes in local coordination environments responsible for conductivity.
DOI: 10.5286/isis.e.rb2010689
title: Studying Lattice Dynamics in Layered Transition Metal Oxide Materials for Lithium ion Batteries

description: Lithium ion batteries are very important candidates for energy storage in mobile systems, e.g. electric vehicles. For cost-competitiveness, however, the positive electrode has to be significantly improved. To date, the positive electrode consists of a layered transition metal oxide system LiMO2 consisting of alternating lithium and transition metal layers. The latter contains ions of Ni,Mn,Co, and Li at varying stoichiometry. Depending on the applied stoichiometry, a number of processes can occur, e.g. defect formation and surface degradation. Here, we want to study the effect of different stoichiometries on lattice dynamics. For this, we want to perform phonon density of states measurements on twelve samples at the MARI time of flight spectrometer. We hope that our results we shed a light on the dynamic processes eventually being able to predict most suitable stoichiometries.
DOI: 10.5286/isis.e.rb2010689-1
title: Studying Lattice Dynamics in Layered Transition Metal Oxide Materials for Lithium ion Batteries

description: Lithium ion batteries are very important candidates for energy storage in mobile systems, e.g. electric vehicles. For cost-competitiveness, however, the positive electrode has to be significantly improved. To date, the positive electrode consists of a layered transition metal oxide system LiMO2 consisting of alternating lithium and transition metal layers. The latter contains ions of Ni,Mn,Co, and Li at varying stoichiometry. Depending on the applied stoichiometry, a number of processes can occur, e.g. defect formation and surface degradation. Here, we want to study the effect of different stoichiometries on lattice dynamics. For this, we want to perform phonon density of states measurements on twelve samples at the MARI time of flight spectrometer. We hope that our results we shed a light on the dynamic processes eventually being able to predict most suitable stoichiometries.
DOI: 10.5286/isis.e.rb2010680
title: Exploring oxygen coordination in defect-fluorite Dy2Zr2O7

description: Defect-fluorite is the generic name given to samples with chemical formula RE2B2O7 (where RE, B, and O are rare-earth, transition metal and oxygen, respectively), which were not formed in the Fd-3m space group. The space group Fm-3m describes the highest symmetry those compounds can adopt, but atomic occupancies, especially of the oxygen anion, may vary considerably from the nominal 2-2-7 values. The motivation of this proposal is to investigate these variations and determine how they affect the structure of defect-fluorites locally and on average. To do so, we propose to carry out total neutron scattering measurements on POLARIS. These data are going to contribute to a better understanding of the (most often) neglected fluorite compounds.
DOI: 10.5286/isis.e.rb2010680-1
title: Exploring oxygen coordination in defect-fluorite Dy2Zr2O7

description: Defect-fluorite is the generic name given to samples with chemical formula RE2B2O7 (where RE, B, and O are rare-earth, transition metal and oxygen, respectively), which were not formed in the Fd-3m space group. The space group Fm-3m describes the highest symmetry those compounds can adopt, but atomic occupancies, especially of the oxygen anion, may vary considerably from the nominal 2-2-7 values. The motivation of this proposal is to investigate these variations and determine how they affect the structure of defect-fluorites locally and on average. To do so, we propose to carry out total neutron scattering measurements on POLARIS. These data are going to contribute to a better understanding of the (most often) neglected fluorite compounds.
DOI: 10.5286/isis.e.rb2010228
title: A TOTAL SCATTERING NEUTRON STUDY OF BIOCHAR: A NOVEL SOLID ACID CATALYST

description: Pyrolysis is considered as a sustainable way to generate energy from bio-oil, however, biochar – a solid residue by-product– is inevitably produced in the production line. We have previously attempted to modify biochar as a solid acid catalyst with magnetic functionality. The material showed promising catalytic activity for the esterification of oleic acid and methanol to give a 64% yield of biodiesel. In order to optimise their catalytic performance, a deeper understanding of the surface properties of biochar is essential.Total scattering neutron is a useful method to determine the local atomic structure of a material. We would like to understand how the structure of biochar is modified upon sulfonation, amination, oxidation and metal addition. The use of biochar as a low cost and renewable carbon based solid acid catalyst will open new applications in industrial catalysis.
DOI: 10.5286/isis.e.rb2010228-1
title: A TOTAL SCATTERING NEUTRON STUDY OF BIOCHAR: A NOVEL SOLID ACID CATALYST

description: Pyrolysis is considered as a sustainable way to generate energy from bio-oil, however, biochar – a solid residue by-product– is inevitably produced in the production line. We have previously attempted to modify biochar as a solid acid catalyst with magnetic functionality. The material showed promising catalytic activity for the esterification of oleic acid and methanol to give a 64% yield of biodiesel. In order to optimise their catalytic performance, a deeper understanding of the surface properties of biochar is essential.Total scattering neutron is a useful method to determine the local atomic structure of a material. We would like to understand how the structure of biochar is modified upon sulfonation, amination, oxidation and metal addition. The use of biochar as a low cost and renewable carbon based solid acid catalyst will open new applications in industrial catalysis.