cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2010089-1
title: A Quasi Elastic Neutron Scattering study of alkylidyne intermediates on model Raney Cobalt Fischer-Tropsch Catalysts

description: The production of fuels from hydrogen and carbon monoxide, using the Fischer-Tropsch process, allows us to move away from an oil based economy. The chemical reactions in this process happen on a cobalt surface and involve the breaking of carbon monoxide bonds, followed by the connection of carbon-hydrogen "building blocks" to make longer chain fuel molecules. The nature, concentration and mobility of these building block intermediates in the Fischer-Tropsch process plays an important role in its efficiency. Our objective is to use Quasi elastic neutron scattering to measure the motion of hydrogen in these surface building blocks. The distinctly different motions of hydrogen will allow us to identify the chemical nature of possible building block species under a range of reaction conditions. Understanding these species allows us to improve the efficiency of the Fischer-Tropsch process.
DOI: 10.5286/isis.e.rb2000226
title: INS studies on selective oxidation of CH4 to MeOH over a functional MOF

description: Direct partial-oxidation of methane to methanol under ambient conditions is a highly attractive but challenging target due to the robust C–H bonds of methane. We have integrated the photosensitizer and mono-iron sites into porous MOF scaffolds to fabricate a new multifunctional photo-catalyst for methane oxidation with an exceptional MeOH selectivity of 100% under flow conditions at 298 K. We request 3 days on TOSCA to study the binding dynamics of CH4 and the cleavage of its C-H bond over the highly efficient catalyst (ZrMOF-FeRu). The proposed study will investigate the vibrational spectroscopy of the catalyst, adsorption of guest CH4 molecules and any possible reaction intermediates on active sites. This study aims to reveal the role of single iron sites in the binding and activation to guest CH4 molecules, giving direct insights into the selective oxidation of CH4.
DOI: 10.5286/isis.e.rb2000226-1
title: INS studies on selective oxidation of CH4 to MeOH over a functional MOF

description: Direct partial-oxidation of methane to methanol under ambient conditions is a highly attractive but challenging target due to the robust C–H bonds of methane. We have integrated the photosensitizer and mono-iron sites into porous MOF scaffolds to fabricate a new multifunctional photo-catalyst for methane oxidation with an exceptional MeOH selectivity of 100% under flow conditions at 298 K. We request 3 days on TOSCA to study the binding dynamics of CH4 and the cleavage of its C-H bond over the highly efficient catalyst (ZrMOF-FeRu). The proposed study will investigate the vibrational spectroscopy of the catalyst, adsorption of guest CH4 molecules and any possible reaction intermediates on active sites. This study aims to reveal the role of single iron sites in the binding and activation to guest CH4 molecules, giving direct insights into the selective oxidation of CH4.
DOI: 10.17632/sz4nc6shf4.1
title: Data for: Offshoring under Uncertainty

description: The STATA dataset as well as the corresponding do-file allow for a replication of all results in the main empirical analysis of Kohler/Kukharskyy (2019) "Offshoring under Uncertainty".
DOI: 10.5286/isis.e.rb2010100
title: Spin wave dispersion, including possible quantum effect, of Kagome spin ice HoAgGe by inelastic neutron scattering

description: Spin ices are exotic phases of matter characterized by frustrated spins obeying local ice rules, that minimize the number of spatially isolated magnetic monopoles, in analogy with the electric dipoles in water ice. In two dimensions, one can similarly define ice rules for in-plane Ising spins arranged on a kagome lattice, leading to a variety of unique orders and excitations. Based on neutron results, HoAgGe is the first compound to realize classical kagome spin ice state. Clear spin wave excitations appear at 1.5 K on randomly oriented single crystals. The spin wave has a small gap about 0.2 meV, indicating Ising anisotropy in spin Hamiltonian. We plan to conduct inelastic neutron scattering on properly oriented crystals to collect information on exchange coupling strength, and the possible quantum effect with field along c axis, namely perpendicular to the kagome plane of Ho spins.
DOI: 10.5286/isis.e.rb2010655
title: Pressure-induced amorphization in H-bonded solids

description: Ammonia and water are the two most ubiquitous hydrogen-bonded substances, being widespread both on Earth and in extraterrestrial planetary environments such as the Titan, the satellite of Saturn. Understanding their behaviour is crucial both from a fundamental point of view, as the simplest H-bonded binary mixture as well as from a practical one, being the most readily available general-use solvents in chemical manufacturing. Despite their importance and the central place they occupy in physical, chemical and material science, the water-ammonia mixtures are still not fully understood. Part of the difficulty consists in them easily forming amorphous solids not crystalline ones when cooled or compressed, whose structures are yet unknown. We would like to determine the structure of the high pressure amorphous phase and elucidate the mechanism behind H-bonding in ammonia-water.
DOI: 10.5286/isis.e.rb2010655-1
title: Pressure-induced amorphization in H-bonded solids

description: Ammonia and water are the two most ubiquitous hydrogen-bonded substances, being widespread both on Earth and in extraterrestrial planetary environments such as the Titan, the satellite of Saturn. Understanding their behaviour is crucial both from a fundamental point of view, as the simplest H-bonded binary mixture as well as from a practical one, being the most readily available general-use solvents in chemical manufacturing. Despite their importance and the central place they occupy in physical, chemical and material science, the water-ammonia mixtures are still not fully understood. Part of the difficulty consists in them easily forming amorphous solids not crystalline ones when cooled or compressed, whose structures are yet unknown. We would like to determine the structure of the high pressure amorphous phase and elucidate the mechanism behind H-bonding in ammonia-water.
DOI: 10.5286/isis.e.rb2010655-2
title: Pressure-induced amorphization in H-bonded solids

description: Ammonia and water are the two most ubiquitous hydrogen-bonded substances, being widespread both on Earth and in extraterrestrial planetary environments such as the Titan, the satellite of Saturn. Understanding their behaviour is crucial both from a fundamental point of view, as the simplest H-bonded binary mixture as well as from a practical one, being the most readily available general-use solvents in chemical manufacturing. Despite their importance and the central place they occupy in physical, chemical and material science, the water-ammonia mixtures are still not fully understood. Part of the difficulty consists in them easily forming amorphous solids not crystalline ones when cooled or compressed, whose structures are yet unknown. We would like to determine the structure of the high pressure amorphous phase and elucidate the mechanism behind H-bonding in ammonia-water.
DOI: 10.5286/isis.e.rb2010655-3
title: Pressure-induced amorphization in H-bonded solids

description: Ammonia and water are the two most ubiquitous hydrogen-bonded substances, being widespread both on Earth and in extraterrestrial planetary environments such as the Titan, the satellite of Saturn. Understanding their behaviour is crucial both from a fundamental point of view, as the simplest H-bonded binary mixture as well as from a practical one, being the most readily available general-use solvents in chemical manufacturing. Despite their importance and the central place they occupy in physical, chemical and material science, the water-ammonia mixtures are still not fully understood. Part of the difficulty consists in them easily forming amorphous solids not crystalline ones when cooled or compressed, whose structures are yet unknown. We would like to determine the structure of the high pressure amorphous phase and elucidate the mechanism behind H-bonding in ammonia-water.
DOI: 10.17632/c65gdjzc4x.1
title: Data for: Origin and geodynamic significance of the Siuna serpentinite mélange, northeast Nicaragua: insights from the large-scale structure, petrology and geochemistry of the ultramafic blocks and Early Cretaceous age of exhumation

description: Electronic material Appendix B. Summary of 40Ar-39Ar incremental heating experiments of mineral separates Appendix C. Geographical location and representative EMPA major elements compositions of minerals from ultramafic blocks of the Siuna Serpentinite Mélange Appendix D. Representative Laser ablation ICP-MS trace elements analyses of clinopyroxene of the Siuna Serpentinite Mélange Appendix E. Representative whole-rock major and trace element compositions of ultramafic blocks from the Siuna Serpentinite Mélange Appendix F. Representative calculated liquids in equilibrium with clinopyroxene of ultramafic blocks from the Siuna Serpentinite Mélange
DOI: 10.5286/isis.e.rb2000229
title: Understanding the competition between water hydrate and urea solvate interactions in sodium acetate trihydrate/urea eutectic liquids

description: Inorganic salt hydrate eutectics, such as the sodium acetate trihydrate/urea eutectic are of interest as materials for use in latent heat thermal energy storage systems and also a benign solvents for chemical applications being intimately related to ionic liquids and deep eutectic solvents. The objective of this study is to examine the liquid structure of this low melting point inorganic salt eutectic to understand how competition between the two hydrogen-bonding components, water and urea, leads to formation of the low melting point liquid and to provide insight into how to control and manipulate these propotties.
DOI: 10.5286/isis.e.rb2000229-1
title: Understanding the competition between water hydrate and urea solvate interactions in sodium acetate trihydrate/urea eutectic liquids

description: Inorganic salt hydrate eutectics, such as the sodium acetate trihydrate/urea eutectic are of interest as materials for use in latent heat thermal energy storage systems and also a benign solvents for chemical applications being intimately related to ionic liquids and deep eutectic solvents. The objective of this study is to examine the liquid structure of this low melting point inorganic salt eutectic to understand how competition between the two hydrogen-bonding components, water and urea, leads to formation of the low melting point liquid and to provide insight into how to control and manipulate these propotties.
DOI: 10.5286/isis.e.rb2010510
title: The structure of alkali borate glasses

description: The structural complexity and diversity of borate glasses attract researchers to unveil these mysteries. When alkali oxide adds to B2O3 glass, the three-coordinated BO3 in boroxol ring transforms into tetrahedral units [BO4]- and part bridging oxygen atoms change into non-bridging oxygen for balancing the positive charge of metal ions. These transformations result in many superstructural units be present in borate glasses. These species can transform between themselves with the changing of composition and metal oxides. Although a large number of experimental efforts have been made to unveil borate glass structures, their details are incompletely understood and new structures are continually observed. The aim is to reveal the mechanism of structural modification of metal ions on borate glasses and the transformation among these superstructures using neutron diffraction and other methods.
DOI: 10.5286/isis.e.rb2010510-1
title: The structure of alkali borate glasses

description: The structural complexity and diversity of borate glasses attract researchers to unveil these mysteries. When alkali oxide adds to B2O3 glass, the three-coordinated BO3 in boroxol ring transforms into tetrahedral units [BO4]- and part bridging oxygen atoms change into non-bridging oxygen for balancing the positive charge of metal ions. These transformations result in many superstructural units be present in borate glasses. These species can transform between themselves with the changing of composition and metal oxides. Although a large number of experimental efforts have been made to unveil borate glass structures, their details are incompletely understood and new structures are continually observed. The aim is to reveal the mechanism of structural modification of metal ions on borate glasses and the transformation among these superstructures using neutron diffraction and other methods.
DOI: 10.5286/isis.e.rb2010510-2
title: The structure of alkali borate glasses

description: The structural complexity and diversity of borate glasses attract researchers to unveil these mysteries. When alkali oxide adds to B2O3 glass, the three-coordinated BO3 in boroxol ring transforms into tetrahedral units [BO4]- and part bridging oxygen atoms change into non-bridging oxygen for balancing the positive charge of metal ions. These transformations result in many superstructural units be present in borate glasses. These species can transform between themselves with the changing of composition and metal oxides. Although a large number of experimental efforts have been made to unveil borate glass structures, their details are incompletely understood and new structures are continually observed. The aim is to reveal the mechanism of structural modification of metal ions on borate glasses and the transformation among these superstructures using neutron diffraction and other methods.
DOI: 10.5286/isis.e.rb2010510-3
title: The structure of alkali borate glasses

description: The structural complexity and diversity of borate glasses attract researchers to unveil these mysteries. When alkali oxide adds to B2O3 glass, the three-coordinated BO3 in boroxol ring transforms into tetrahedral units [BO4]- and part bridging oxygen atoms change into non-bridging oxygen for balancing the positive charge of metal ions. These transformations result in many superstructural units be present in borate glasses. These species can transform between themselves with the changing of composition and metal oxides. Although a large number of experimental efforts have been made to unveil borate glass structures, their details are incompletely understood and new structures are continually observed. The aim is to reveal the mechanism of structural modification of metal ions on borate glasses and the transformation among these superstructures using neutron diffraction and other methods.
DOI: 10.5286/isis.e.rb1920123-2
title: Magnetic ordering in the layered oxide arsenide Sr2Cr3As2O3

description: This experiment will probe the evolution of magnetic ordering in Sr2Cr3As2O3, a compound containing Cr3+ moments in Cr2O square layers and Cr2+ moments in CrO2 layers. We will use temperature dependent measurements on WISH to probe the magnetic ordering on the two sublattices and whether there is any interaction between the two as well as any effects of the magnetic ordering on the crystal structure. We will compare the behaviour with that of related oxide arsenide and oxide chalcogenide compounds. This is a resubmission of RB1820061 as advised by the panel.
DOI: 10.5286/isis.e.rb2010070
title: The Effect of Grain-level Creep Accommodation on Cavity Nucleation under Creep-fatigue Interaction

description: Nuclear power plants (NPPs) are used extensively as base load sources of electricity as this is the technically simplest mode of operation. However, for countries including the UK with a desire to increase renewable energy sources to create energy mix, the question arises as to whether the NPPs can be operated in a load-following mode. One can indeed assume that because of frequent load-following cycles, the capability to accurately predict the lifetime under creep-fatigue interaction is required. Our theoretical analysis showed that accelerated cavity nucleation occurred during creep dwells and this causes the life reduction. Neutron diffraction measurement will be used to validate the theoretical model prediction. The experiment-validated model will provide important data to support the life prediction of NPPs operating in a load-following mode on a regular basis.
DOI: 10.17632/rdn4mh7f4h.1
title: Data for: China's Emissions Trading System and and ETS-Carbon Tax Hybrid

description: Code of economic model of China written in GAMS. Details in readme.docx file.
DOI: 10.5286/isis.e.rb2010070-1
title: The Effect of Grain-level Creep Accommodation on Cavity Nucleation under Creep-fatigue Interaction

description: Nuclear power plants (NPPs) are used extensively as base load sources of electricity as this is the technically simplest mode of operation. However, for countries including the UK with a desire to increase renewable energy sources to create energy mix, the question arises as to whether the NPPs can be operated in a load-following mode. One can indeed assume that because of frequent load-following cycles, the capability to accurately predict the lifetime under creep-fatigue interaction is required. Our theoretical analysis showed that accelerated cavity nucleation occurred during creep dwells and this causes the life reduction. Neutron diffraction measurement will be used to validate the theoretical model prediction. The experiment-validated model will provide important data to support the life prediction of NPPs operating in a load-following mode on a regular basis.
DOI: 10.5286/isis.e.rb2010396
title: Probing the length scales and structuring in protective polymer films

description: Polymer based barrier coatings are important, they are effective, thin, versatile, and inexpensive relative to the materials they protect. We would like to have much better insight into how the physics and chemical composition of the polymer matrix network links to the overall coating properties and performance. In this proposal we plan to study water transport in the polymer resin matrix using a combination of SANS and SESANS. We will examine the density distributions in pure/filled epoxy resins as they are swollen with various H2O/D2O contrasts. We hope to see measure the density autocorrelation function and extract the length scale distributions for these materials. When we load these with increasing volume fraction of silica fillers, we want to see how this hybrid material structures. This information will provide key insight into how water transport occurs within these layers.
DOI: 10.5286/isis.e.rb2010396-1
title: Probing the length scales and structuring in protective polymer films

description: Polymer based barrier coatings are important, they are effective, thin, versatile, and inexpensive relative to the materials they protect. We would like to have much better insight into how the physics and chemical composition of the polymer matrix network links to the overall coating properties and performance. In this proposal we plan to study water transport in the polymer resin matrix using a combination of SANS and SESANS. We will examine the density distributions in pure/filled epoxy resins as they are swollen with various H2O/D2O contrasts. We hope to see measure the density autocorrelation function and extract the length scale distributions for these materials. When we load these with increasing volume fraction of silica fillers, we want to see how this hybrid material structures. This information will provide key insight into how water transport occurs within these layers.
DOI: 10.5286/isis.e.rb2010048-2
title: Investigating the relationship between pressure-induced tilting and A-site cations in Prussian blue analogues

description: We propose a high-pressure study of a number of Prussian blue analogues (PBAs) of formula AMn[Co(CN)6] (where A = Cs+, Rb+, K+) to investigate the influence of the A-site cation size on the high-pressure behaviour. Preliminary X-ray experiments show that CsMn[Co(CN)6] transforms to a tetragonal phase upon compression, whereas A-site deficient PBAs of similar composition behave fundamentally differently. We now wish to understand the compression behaviour in more detail by using neutron radiation to accurately locate the cyanide ions. Amongst other things, this will enable us to monitor changes in tilt angles upon compression. The interplay between cations and tilting distortion is a crucial consideration for the development of PBAs as cathodes in alkali ion batteries, and our study—although fundamental in nature—has implications for applications in electrochemical energy storage.
DOI: 10.17632/j8sss7xtgf.1
title: Data for: Measuring the Covariance Risk of Consumer Debt Portfolios

description: his article provides data on the simulation results of consumer debt default for banks' consumer loans in Chile, using the model described in Madeira (2017). Furthermore, I provide a summary description of all the codes used for the simulation exercises and how to implement them from publicly available microdata sources. The data is of particular interest for those interested in analyzing the sensitivity of consumer loan default to heterogeneous labor market shocks and aggregate interest rates. All the codes and datasets are in Stata format.
DOI: 10.5286/isis.e.rb2010291
title: Effects of Chain length on the Nanoscopic Dynamics of Surface Active Ionic Liquid Micelles

description: Ionic liquids (ILs) have a huge upsurge of interest in the field of chemical synthesis, catalysis, electrochemistry and pharmacology mainly due to their highly tunable nature and exceptional properties. Surface active ionic liquids (SAILs), a subclass of ILs, can form micelles in aqueous solution and are therefore emerging as novel surfactants. The lipophilicity of SAILs can easily be tailored by changing its alkyl chain length which modulates various properties of these micelles including size, shape and aggregation number. This is mainly due to the alteration of the molecular packing in the micelles and thus expected to affect the dynamics significantly. The aim of the proposed experiment is to investigate effects of chain length on the dynamics of SAIL based micelles and to establish a correlation with the microstructure of the micelles.
DOI: 10.5286/isis.e.rb2010291-1
title: Effects of Chain length on the Nanoscopic Dynamics of Surface Active Ionic Liquid Micelles

description: Ionic liquids (ILs) have a huge upsurge of interest in the field of chemical synthesis, catalysis, electrochemistry and pharmacology mainly due to their highly tunable nature and exceptional properties. Surface active ionic liquids (SAILs), a subclass of ILs, can form micelles in aqueous solution and are therefore emerging as novel surfactants. The lipophilicity of SAILs can easily be tailored by changing its alkyl chain length which modulates various properties of these micelles including size, shape and aggregation number. This is mainly due to the alteration of the molecular packing in the micelles and thus expected to affect the dynamics significantly. The aim of the proposed experiment is to investigate effects of chain length on the dynamics of SAIL based micelles and to establish a correlation with the microstructure of the micelles.
DOI: 10.17632/nfxr9s8rd8.1
title: Data for: Noise Comparison of Triple Frequency GNSS Carrier Phase, Doppler and Pseudorange Observables

description: Raw RINEX file and the individual observables for each satellite considered in the paper. RINEX data created from the data file freely available at the Curtin GNSS Research Centre at Curtin University. http://saegnss2.curtin.edu.au/ldc/