cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1920617-1
title: Layered Honeycomb Frameworks for Potassium-ion Battery Applications: Part II

description: Lithium (Li) ion batteries is the most common battery technology but lately also potassium (K) batteries are being considered. One reason is that the Li-reserves are limited and if with increasing use of electric vehicles, we might have to reconsider the Li-ion technology. From a material point of view, K is heavier than Li, hence, K-ion batteries are assumed to be bulkier and more suitable for stationary applications e.g. energy storage from solar panels and wind turbines. However, K has also many advantages over Li. K is e.g. one of the most abundant elements in nature, which makes them &gt;10 times cheaper than Li. Further, K-batteries are further though to be better from a safety and environment/health point of view. In this research project we will study a series of new series of recently discovered K-ion battery materials that initially have shown very promising performance.
DOI: 10.5286/isis.e.rb2000056
title: IMAT Commissioning: Detailed characterization of an intensified thermal neutron camera

description: In phase 1 of the Photek B4I program to evaluate a new thermal neutron imager, a lower cost and simpler detector based on GADOX phosphor deposited directly onto a standard image intensifier performed as well or better than the neutron MCP devices originally envisioned. Based on these results Photek has moved forward with the design and fabrication of a full scale prototype of a neutron camera using this alternative technology, GADOX directly deposited onto a 75 mm diameter Image Intensifier readout by a cooled sCMOS camera and containing a remote focus mechanism. Using IMAT we will determine the detector’s overall stability, intrinsic imaging resolution, and effective detection efficiency, confirming that the design deficiencies from the initial test detectors have been successfully addressed.
DOI: 10.5286/isis.e.rb2000056-1
title: IMAT Commissioning: Detailed characterization of an intensified thermal neutron camera

description: In phase 1 of the Photek B4I program to evaluate a new thermal neutron imager, a lower cost and simpler detector based on GADOX phosphor deposited directly onto a standard image intensifier performed as well or better than the neutron MCP devices originally envisioned. Based on these results Photek has moved forward with the design and fabrication of a full scale prototype of a neutron camera using this alternative technology, GADOX directly deposited onto a 75 mm diameter Image Intensifier readout by a cooled sCMOS camera and containing a remote focus mechanism. Using IMAT we will determine the detector’s overall stability, intrinsic imaging resolution, and effective detection efficiency, confirming that the design deficiencies from the initial test detectors have been successfully addressed.
DOI: 10.7910/dvn/piokqz/hsaysg
title: 03_00_Improved_Rangeland_Questionnaire.pdf

description: :unav
DOI: 10.5286/isis.e.rb1920190
title: The origin of the dissolution of cellulose in alkali/urea aqueous solution

description: Cellulose is produced over tens of billions of tons every year in the world. It is one of the most abundant natural polymer resources. Compared with petroleum-based polymers, cellulose has very excellent features, such as renewability, wide availability, low-cost, biocompatibility, biodegradability and carbon-neutrality, etc. So it is considered as a competitive candidate to replace petroleum-based polymer materials. Unfortunately, natural cellulose molecules are always close packed by inter-/intra-hydrogen bonds, and are very difficult to be dissolved in common solvent. In recent years, it is found that urea can improve the solubility and stability of cellulose in aqueous alkali solution. The dissolution mechanism and role of urea have not been understood clearly, so we propose to use Sandals to study the cellulose dissolution mechanism and the role of urea in the process.
DOI: 10.5286/isis.e.rb1920190-1
title: The origin of the dissolution of cellulose in alkali/urea aqueous solution

description: Cellulose is produced over tens of billions of tons every year in the world. It is one of the most abundant natural polymer resources. Compared with petroleum-based polymers, cellulose has very excellent features, such as renewability, wide availability, low-cost, biocompatibility, biodegradability and carbon-neutrality, etc. So it is considered as a competitive candidate to replace petroleum-based polymer materials. Unfortunately, natural cellulose molecules are always close packed by inter-/intra-hydrogen bonds, and are very difficult to be dissolved in common solvent. In recent years, it is found that urea can improve the solubility and stability of cellulose in aqueous alkali solution. The dissolution mechanism and role of urea have not been understood clearly, so we propose to use Sandals to study the cellulose dissolution mechanism and the role of urea in the process.
DOI: 10.5286/isis.e.rb1920380
title: The inner workings of the earthquake cycle: New insight from microstructural & textural analysis of natural fault rocks II

description: Identification of the mechanochemical processes occurring during fault slip is of fundamental importance to understand earthquake nucleation and propagation. We will use textural analysis to explore the micromechanical processes occurring during and after slip at seismic rates utilizing an unique sample set of active fault samples from the Central Apennines, Italy, which has been subject to devastating earthquakes. These slip zones are characterized by extreme grain size reduction necessitating the textural analysis capabilities available at ISIS. Preliminary microstructural and GPS data show that brittle, seismic failure is followed by interseismic periods where crystal plasticity i.e. ductile flow may occur. Outcomes will allow us to evaluate the significance of ductile flow during the earthquake cycle and therefore advance our understanding of fault dynamics and seismic hazard.
DOI: 10.5286/isis.e.rb1920535
title: The structure of polar aprotic solvents in cylindrical nanopores

description: The aim of this experiment is to understand the structure of two widely used polar organic solvents, N,N-Dimethylformamide (DMF) and N-Methyl-2-pyrrolidone (NMP), in cylindrical geometry nanopores. Neutron scattering has already given us deep insight into the interactions between the solvent molecules in bulk liquids, but in many situations we need to understand how they behave at interfaces. Key questions centre around the orientational preferences, including which direction the dipole moments point (for example, axial or normal to the surface). To answer such questions we will place isotopically labelled NMP and DMF in templated porous carbons, with cylindrical pores of diameters 3 nm and 5.5 nm. The NIMROD instrument is ideally suited to this study, as it allows us to probe the length-scales that cover the correlations within and between the pores.
DOI: 10.5286/isis.e.rb1920535-1
title: The structure of polar aprotic solvents in cylindrical nanopores

description: The aim of this experiment is to understand the structure of two widely used polar organic solvents, N,N-Dimethylformamide (DMF) and N-Methyl-2-pyrrolidone (NMP), in cylindrical geometry nanopores. Neutron scattering has already given us deep insight into the interactions between the solvent molecules in bulk liquids, but in many situations we need to understand how they behave at interfaces. Key questions centre around the orientational preferences, including which direction the dipole moments point (for example, axial or normal to the surface). To answer such questions we will place isotopically labelled NMP and DMF in templated porous carbons, with cylindrical pores of diameters 3 nm and 5.5 nm. The NIMROD instrument is ideally suited to this study, as it allows us to probe the length-scales that cover the correlations within and between the pores.
DOI: 10.5286/isis.e.rb1920559-1
title: In-situ neutron diffraction during reversible deuterium loading in under-stoichiometric and Mn,Cu-substituted Ti(Fe,Mn,Cu)0.9 alloys

description: Hydrogen is an efficient energy carrier that can be produced from renewable sources and stored in alloys in solid-state for long period enabling the transition towards CO2-free energy.TiFe intermetallic compound can store 1.86wt.% H2. TiFe0.90 exhibits no activation process for the first hydrogenation, and Ti(FeM)0.90 (M=Mn,Cu) substituted alloys can lead fine tuning of equilibrium pressure as a function of the final application. Our aim is to analyse the influence of stoichiometry and Mn,Cu for Fe substitution in TiFe-type alloys on structural properties during reversible deuterium loading, still unsolved and unexplored. The study will enable understanding on hydrogen storage properties, basic structural knowledge and support to the industrial application of TiFe-type alloys for the development of an integrated hydrogen tank in the frame of the framework of the HyCARE European project.
DOI: 10.25810/558f-c477.19
title: Australia Newspaper Coverage of Climate Change or Global Warming, 2004-2019 - October 2019

description: The Media and Climate Change Observatory Data monitors 74 sources (across newspapers, radio and TV) in 38 countries in seven different regions around the world. Data is assembled by accessing archives through the Lexis Nexis, Proquest and Factiva databases via the University of Colorado libraries. More information may be found at: http://sciencepolicy.colorado.edu/icecaps/research/media_coverage/index.html. These data include Excel (.xlsx), CSV (.csv), and plain-text README files (.txt).
DOI: 10.5286/isis.e.rb1920002
title: Impact dynamics of energetic materials  INS/DFT study of DADNE

description: The goal of the project is to be able to computationally predict impact sensitivities of novel energetic materials using very exact methods for single-molecule calculations. This is done by assuring transferability of high accuracy electron correlated picture of a single molecule into the solid phase description. To accomplish this, a highly accurate neutron vibrational spectra need to be generated for both phases. INS is the preferred technique, considering some of the decomposition pathways include proton transfer reaction.
DOI: 10.5286/isis.e.rb1920002-1
title: Impact dynamics of energetic materials  INS/DFT study of DADNE

description: The goal of the project is to be able to computationally predict impact sensitivities of novel energetic materials using very exact methods for single-molecule calculations. This is done by assuring transferability of high accuracy electron correlated picture of a single molecule into the solid phase description. To accomplish this, a highly accurate neutron vibrational spectra need to be generated for both phases. INS is the preferred technique, considering some of the decomposition pathways include proton transfer reaction.
DOI: 10.5286/isis.e.rb1920380-1
title: The inner workings of the earthquake cycle: New insight from microstructural & textural analysis of natural fault rocks II

description: Identification of the mechanochemical processes occurring during fault slip is of fundamental importance to understand earthquake nucleation and propagation. We will use textural analysis to explore the micromechanical processes occurring during and after slip at seismic rates utilizing an unique sample set of active fault samples from the Central Apennines, Italy, which has been subject to devastating earthquakes. These slip zones are characterized by extreme grain size reduction necessitating the textural analysis capabilities available at ISIS. Preliminary microstructural and GPS data show that brittle, seismic failure is followed by interseismic periods where crystal plasticity i.e. ductile flow may occur. Outcomes will allow us to evaluate the significance of ductile flow during the earthquake cycle and therefore advance our understanding of fault dynamics and seismic hazard.
DOI: 10.5286/isis.e.rb1920442
title: Operando neutron reflectometry of of a crystalline silicon anode protected by an artificial SEI during lithiation/delithiation The role of

description: Silicon electrodes for Li-batteries have a ten times higher gravimetric energy density than current electrodes. The major drawback is the big capacity fading associated with the volume expansion(~300%) and the continious growth of the solid-electrolyte-interphase(SEI) layerwhile consuming electrolyte and active material. It was shown that artificial SEI-layer may suppress the SEI-formation. However, if the native silicon oxide (SiOx) layer was not removed before the artificial SEI layer deposition, it will be still present as buried interface. Since the removal of this native silicon oxide layer is time-consuming and expensive. It is therefore important to understand the influence of this layer. Neutron reflectometry is an excellent tool for this investigation because of the high scattering length density contrast of silicon and lithium as well as the high sensitivity to thin layers.
DOI: 10.5286/isis.e.rb1920442-1
title: Operando neutron reflectometry of of a crystalline silicon anode protected by an artificial SEI during lithiation/delithiation The role of

description: Silicon electrodes for Li-batteries have a ten times higher gravimetric energy density than current electrodes. The major drawback is the big capacity fading associated with the volume expansion(~300%) and the continious growth of the solid-electrolyte-interphase(SEI) layerwhile consuming electrolyte and active material. It was shown that artificial SEI-layer may suppress the SEI-formation. However, if the native silicon oxide (SiOx) layer was not removed before the artificial SEI layer deposition, it will be still present as buried interface. Since the removal of this native silicon oxide layer is time-consuming and expensive. It is therefore important to understand the influence of this layer. Neutron reflectometry is an excellent tool for this investigation because of the high scattering length density contrast of silicon and lithium as well as the high sensitivity to thin layers.
DOI: 10.5286/isis.e.rb1969000
title: The location of an essential ceramide for skin barrier function within the long periodicity phase

description: The body is protected from the external environment by the stratum corneum (SC) layer of the skin. It is believed that the lamellar lipid matrix, which encases the corneocytes, is an important component of the skin barrier by providing the only continuous pathway through the SC. Many skin diseases are linked to alterations in the lipid matrix composition and structure, and thus compromising this barrier. During this experiment we aim to determine the position of ceramide (CER) NP (shown to exhibit greater barrier properties compared to other CER subclasses), alongside CER NS (a well studied CER), within the LPP. The recognition of the position of CER NP will enable us to identify why its role in the skin barrier function is important, as compared to other CERs, once itself and its neighbouring lipids location within the LPP are determined.
DOI: 10.5286/isis.e.rb1969000-1
title: The location of an essential ceramide for skin barrier function within the long periodicity phase

description: The body is protected from the external environment by the stratum corneum (SC) layer of the skin. It is believed that the lamellar lipid matrix, which encases the corneocytes, is an important component of the skin barrier by providing the only continuous pathway through the SC. Many skin diseases are linked to alterations in the lipid matrix composition and structure, and thus compromising this barrier. During this experiment we aim to determine the position of ceramide (CER) NP (shown to exhibit greater barrier properties compared to other CER subclasses), alongside CER NS (a well studied CER), within the LPP. The recognition of the position of CER NP will enable us to identify why its role in the skin barrier function is important, as compared to other CERs, once itself and its neighbouring lipids location within the LPP are determined.
DOI: 10.5286/isis.e.rb1910186
title: Thermal expansion and magnetostriction in fayalite, Fe2SiO4

description: Olivines - in particular the solid-solution between forsterite (Mg2SiO4) and fayalite (Fe2SiO4) - are important rock-forming minerals on Earth, also occurring in meteorites and interstellar dust. Olivines form the major component of Earth's upper mantle and the point at which their structure becomes unstable with respect to denser minerals marks the upper boundary of the transition zone between the upper and lower mantle. The thermal expansion of fayalite (Fe2SiO4) is unusual and not well understood at present. The expansion coefficients of two of the axes of the crystal have a "normal" temperature dependence, tending to zero as T goes to 0 K and becoming almost constant at high T; however, for the other axis the expansion coefficient is roughly constant between about 80 K and 1100 K. The purpose of our experiment is to understand the structural basis of these differences in behaviour
DOI: 10.5286/isis.e.rb1910186-1
title: Thermal expansion and magnetostriction in fayalite, Fe2SiO4

description: Olivines - in particular the solid-solution between forsterite (Mg2SiO4) and fayalite (Fe2SiO4) - are important rock-forming minerals on Earth, also occurring in meteorites and interstellar dust. Olivines form the major component of Earth's upper mantle and the point at which their structure becomes unstable with respect to denser minerals marks the upper boundary of the transition zone between the upper and lower mantle. The thermal expansion of fayalite (Fe2SiO4) is unusual and not well understood at present. The expansion coefficients of two of the axes of the crystal have a "normal" temperature dependence, tending to zero as T goes to 0 K and becoming almost constant at high T; however, for the other axis the expansion coefficient is roughly constant between about 80 K and 1100 K. The purpose of our experiment is to understand the structural basis of these differences in behaviour
DOI: 10.5286/isis.e.rb1920325
title: SANS investigation of proteins trapped in hydrogels formed by binary mixtures of G/GMP in water

description: Aqueous solutions of guanosine 5-monophosphate (GMP) can turn into isotropic gels by the addition of guanine (Gua). The Gua:GMP hydrogel property of including a significant amount of water opens a series of applications in the field of biocompatible nanomaterials, including the trapping of proteins and enzymes. Recently, we have investigated the properties of Gua:GMP hydrogels, with and without trapped bovine serum albumin or myoglobin by using AFM and micro DSC techniques. Depending on composition, proteins can be trapped as monomers, in the large water domains of the gel, or as protein clusters, located at the junction points of the gel fibres. On this basis, we intend to in-deep investigate with SANS structure and aggregation state of proteins trapped in the hydrogel. Experiments will be performed at the optimum matching conditions between D2O/H2O and hydrogel
DOI: 10.5286/isis.e.rb1920325-1
title: SANS investigation of proteins trapped in hydrogels formed by binary mixtures of G/GMP in water

description: Aqueous solutions of guanosine 5-monophosphate (GMP) can turn into isotropic gels by the addition of guanine (Gua). The Gua:GMP hydrogel property of including a significant amount of water opens a series of applications in the field of biocompatible nanomaterials, including the trapping of proteins and enzymes. Recently, we have investigated the properties of Gua:GMP hydrogels, with and without trapped bovine serum albumin or myoglobin by using AFM and micro DSC techniques. Depending on composition, proteins can be trapped as monomers, in the large water domains of the gel, or as protein clusters, located at the junction points of the gel fibres. On this basis, we intend to in-deep investigate with SANS structure and aggregation state of proteins trapped in the hydrogel. Experiments will be performed at the optimum matching conditions between D2O/H2O and hydrogel
DOI: 10.5286/isis.e.rb1920327-2
title: Frustration-stabilized skyrmions in centrosymmetric compounds

description: Skyrmions are chiral magnetic spin textures that exist in a variety of different magnetic materials. Skyrmions are usually stabilized in noncentrosymmetric chiral materials by Dzyaloshinskii-Moriya interactions, and we have shown the muSR is a powerful technique to study skyrmions in these systems. Recently, skyrmions have been discovered in the two centrosymmetric compounds Gd3Ru4Al12 and GdPdSi3 where they are thought to be stabilized instead by magnetic frustration. Complex magnetic states that are not yet well understood have also been found in the related compound Tb2PdSi3. We propose to perform muSR measurements of Gd3Ru4Al12 and Tb2PdSi3 to study this novel frustration-stabilized skyrmion state, and the related magnetic states, which will complement our recent ISIS measurements on GdPdSi3. This will help uncover the physics behind this new stabilization mechanism for skyrmions.
DOI: 10.5286/isis.e.rb1920437
title: Inelastic neutron scattering studies of bismuth oxyhalide photocatalysts

description: The material Bi24O31Br10(OH)x; is a novel highly efficient photocatalyst for organic redox reactions, and we are currently investigating structurally similar bismuth oxyhalides for their photocatalytic properties. Herein we propose to perform combined inelastic neutron scattering and Raman spectroscopy studies at MAPS to elucidate the hydrogen transfer step of an alcohol oxidation reaction. We aim to correlate the role of the hydrogen-to-catalyst interaction with the catalyst performance. Such knowledge may contribute to rational design of future photocatalysts.
DOI: 10.5286/isis.e.rb1920437-1
title: Inelastic neutron scattering studies of bismuth oxyhalide photocatalysts

description: The material Bi24O31Br10(OH)x; is a novel highly efficient photocatalyst for organic redox reactions, and we are currently investigating structurally similar bismuth oxyhalides for their photocatalytic properties. Herein we propose to perform combined inelastic neutron scattering and Raman spectroscopy studies at MAPS to elucidate the hydrogen transfer step of an alcohol oxidation reaction. We aim to correlate the role of the hydrogen-to-catalyst interaction with the catalyst performance. Such knowledge may contribute to rational design of future photocatalysts.
DOI: 10.5281/zenodo.3541788
title: S38 | SOLNSLMCTPS | SOLUTIONS Predicted Transformation Products by LMC

description: This is the collection associated with list S38 SOLNSLMCTPS on the NORMAN Suspect List Exchange. https://www.norman-network.com/?q=suspect-list-exchange S38 SOLNSLMCTPS <strong>SOLUTIONS Predicted Transformation Products by LMC</strong> Original File XLSX (14/02/2019) SOLNSLMCTPS InChIKeys (14/02/2019) Predicted Transformation Products calculated by LMC during the SOLUTIONS project, interactive table available here. 14/11/19 update: added CSV version