cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1920150
title: Mapping water dynamics in icy carbonaceous environments

description: Polycyclic aromatic hydrocarbons (PAHs), a wide class of organic molecules with multiply fusedaromatic rings, are ubiquitous in the interstellar medium. In the condensed phase they areexpected as precursors to small graphitic grains or condensation nuclei for icy grain mantles, from which they can be transformed into more complex organic and bio-relevant molecules. However, the paths for these processes remain relatively unexplored and little is known of the dynamic behaviour around these carbonaceous, icy grains. To complete our previous studies of the dynamics of PAHs co-adsorbed with water on graphitic surfaces, we propose to measure the dynamics of water as the sole adsorbate in order to faciliate full interpretation of the data we have already obtained for this astrochemical model system.
DOI: 10.5286/isis.e.rb1920150-1
title: Mapping water dynamics in icy carbonaceous environments

description: Polycyclic aromatic hydrocarbons (PAHs), a wide class of organic molecules with multiply fusedaromatic rings, are ubiquitous in the interstellar medium. In the condensed phase they areexpected as precursors to small graphitic grains or condensation nuclei for icy grain mantles, from which they can be transformed into more complex organic and bio-relevant molecules. However, the paths for these processes remain relatively unexplored and little is known of the dynamic behaviour around these carbonaceous, icy grains. To complete our previous studies of the dynamics of PAHs co-adsorbed with water on graphitic surfaces, we propose to measure the dynamics of water as the sole adsorbate in order to faciliate full interpretation of the data we have already obtained for this astrochemical model system.
DOI: 10.5286/isis.e.rb1920213
title: Impact of particle properties on the structure of supramolecular hydrogels

description: For biomaterial applications, it is important that the properties of self-assembled hydrogels are well controlled and match the requirements of the application. The influence of the surrounding surface properties on gel characteristics is poorly understood but very important because it is always present. Preliminary data shows a measurable impact of particle inclusion in the gel on gel stiffness (rheology) and gel fibre structure (AFM). Here, we aim to use scattering techniques to understand the changes caused in the structure of gel fibres when particles with different surface properties are present in the gel. This will lead to a better understanding of the influence of particles on gel properties and, hence, the performance of composite gels to enable rational design and control over these widely used materials.
DOI: 10.5286/isis.e.rb1920213-1
title: Impact of particle properties on the structure of supramolecular hydrogels

description: For biomaterial applications, it is important that the properties of self-assembled hydrogels are well controlled and match the requirements of the application. The influence of the surrounding surface properties on gel characteristics is poorly understood but very important because it is always present. Preliminary data shows a measurable impact of particle inclusion in the gel on gel stiffness (rheology) and gel fibre structure (AFM). Here, we aim to use scattering techniques to understand the changes caused in the structure of gel fibres when particles with different surface properties are present in the gel. This will lead to a better understanding of the influence of particles on gel properties and, hence, the performance of composite gels to enable rational design and control over these widely used materials.
DOI: 10.5286/isis.e.rb1920225
title: Technological study of ancient byzantine 12 Nummi coins  Part II

description: Byzantine bronze coins (6th cent. AD) minted in Alexandria, and now in the Kunsthistorisches Museum Vienna, are studied with focus on technological aspects. For the leaded bronze alloys, the formation of inhomogeneous phase distributions (Cu-Sn and Pb based phases) during the casting of the blanks is to be expected. Non-destructive investigations of the bulk compositions, the distribution of the Pb rich phase, and the textures of the coins are very important for numismatics to better understand the traditions of coin production in Byzantine antiquity up to the 6th century AD. The project requires joint-up neutron imaging and diffraction analyses, and as museum objects cannot be easily transported to large scale facilities for analyses it seems highly appropriate to combine diffraction measurements on GEM with tomography studies on the newly installed IMAT instrument.
DOI: 10.5286/isis.e.rb1920225-1
title: Technological study of ancient byzantine 12 Nummi coins  Part II

description: Byzantine bronze coins (6th cent. AD) minted in Alexandria, and now in the Kunsthistorisches Museum Vienna, are studied with focus on technological aspects. For the leaded bronze alloys, the formation of inhomogeneous phase distributions (Cu-Sn and Pb based phases) during the casting of the blanks is to be expected. Non-destructive investigations of the bulk compositions, the distribution of the Pb rich phase, and the textures of the coins are very important for numismatics to better understand the traditions of coin production in Byzantine antiquity up to the 6th century AD. The project requires joint-up neutron imaging and diffraction analyses, and as museum objects cannot be easily transported to large scale facilities for analyses it seems highly appropriate to combine diffraction measurements on GEM with tomography studies on the newly installed IMAT instrument.
DOI: 10.5286/isis.e.rb1920262-1
title: Acceptor-doped BiFeO3: Oxide Ion Conduction and Possible Structural Disorder.

description: 2 days of beamtime is requested on Polaris to study the defect structure of an oxide-ion conductor Bi1-xBaxFeO3-x/2. RT total neutron scattering studies on samples heat treated in air, contain Fe3+/Fe4+ and are dominated by electronic conduction and contrast with samples annealed in N2 where oxidation is suppressed and oxide-ion conductivity is appreciable. The oxide-ion conductivity does not show a strong dependence across a wide range of x and is not in agreement with the enhanced conductivity maximum associated with the cross over from weak- to strong-electrolyte behaviour commonly reported for acceptor-doped oxide-ion conductors. Total neutron scattering data are required to investigate possible changes in local structure via clustering of oxygen vacancies and/or ordering of metal ions. This could lead to new strategies to develop new electrolytes for fuel cells.
DOI: 10.17632/cj6c5k2pj7.1
title: Benchmark of optimal control problems - Comparison of coordinate and dynamic formulations

description: These folders contain the optimal control problems to predict the swing movement from an initial to a final state. They were solved using 8 models of different complexity (from 3 to 10 degrres of freedom - DoF), with 4 types of coordinates (absolute, natural, relative from hip and relative from ankle), and with two dynamic formulations (implicit and explicit). Each folder contains the files needed to run the optimal control problems for each DoF model. In each folder, one can find four files starting with "main_...", which contains the optimal control problems for each type of coordinate. The user can run the optimal control problems running the files starting with "main_...". At the beginning of these files, the user can choose either solving the optimal control problems using an implicit dynamic formulation (Options.Implicit=1) or using an explicit dynamic formulation (Options.Implicit=0). The files starting with "Equations_" contain the equations of motion and the user does not need to modify them. The results of these optimal control problems show that the number of iterations needed to find an optimal solution is related to the conditioning of the Hessian of the NLP problem and mass matrices simultaneously.
DOI: 10.17632/dm2pkrrvwd.1
title: Data for: Titanium Isotopic Fractionation in Kilauea Iki Lava Lake Driven by Oxide Crystallization

description: Data relating to the investigation of Ti isotope fractionation in Kilauea Iki lava lake drill core samples and mineral separates.
DOI: 10.17632/gv5j2gk467.7
title: Decoding medical image features for human cancer

description: Here are all the raw data about the study of "Decoding medical image feature for human cancer: a systematic review". Including the proposed correlation atlas to clarify the relationship between medical imaging features and human cancers, and the original image data of 1000 lung cancer patients for discovering the pattern of distribution of values of the texture features and explaining the visual difference of different image feature values, and all of the source code of this study.
DOI: 10.17632/gv5j2gk467.8
title: Decoding medical image features for human cancer

description: Here are all the raw data about the study of "Decoding medical image feature for human cancer". Including the proposed correlation atlas to clarify the relationship between medical imaging features and human cancers, and the CT image dataset of 1000 lung cancer patients for discovering the pattern of distribution of values of the texture features and explaining the visual difference of different image feature values, and all of the source code of this study.
DOI: 10.5286/isis.e.rb1910427
title: Molecular interactions of Paracetamol in solution

description: Active Pharmaceutical Ingredients (APIs) are frequently delivered to the patient in the solid state as part of an approved dosage form (e.g. tablets, capsules, etc.) Drug compounds tend to crystallise into different crystal forms depending on their environment, one of these influences can be the type of solvent used. We are investigating the factors that lead to the crystallisation of different forms with special interest in comparing molecular interactions in the neet amorphous state (melt) with that in solution. Paracetamol exists in at least three polymorphs (forms I, II and III) with only form III formed from the melt. In a successful proposal we are scheduled to measure paracetamol in the neat melt. We now propose to measure total neutron scattering on SANDALS for paracetamol in DMSO solution to investigate the molecular interactions leading to the crystallisation of form I
DOI: 10.5286/isis.e.rb1910427-1
title: Molecular interactions of Paracetamol in solution

description: Active Pharmaceutical Ingredients (APIs) are frequently delivered to the patient in the solid state as part of an approved dosage form (e.g. tablets, capsules, etc.) Drug compounds tend to crystallise into different crystal forms depending on their environment, one of these influences can be the type of solvent used. We are investigating the factors that lead to the crystallisation of different forms with special interest in comparing molecular interactions in the neet amorphous state (melt) with that in solution. Paracetamol exists in at least three polymorphs (forms I, II and III) with only form III formed from the melt. In a successful proposal we are scheduled to measure paracetamol in the neat melt. We now propose to measure total neutron scattering on SANDALS for paracetamol in DMSO solution to investigate the molecular interactions leading to the crystallisation of form I
DOI: 10.5286/isis.e.rb1910466
title: Magnetic excitations in a spin-liquid candidate K2Ni2(SO4)3

description: In majority of magnetic compounds interactions between spins, that reside on magnetic ions, result in a long-range ordered state below a critical temperature. In some materials spins are arranged in triangles, which when coupled with antiferromagnetic interaction results in a strongly correlated magnetic system without long-range order (spin-liquids). Majority of research has been devoted to quasi-2D, S=1/2 systems, where quantum fluctuations are expected to play a dominant role. The title compound is different in several ways: i) Ni ions support S=1, which still allows significant quantum corrections, ii) it is a 3D system (cubic space group) without an inversion center (non-trivial topological properties) and iii) triangles form a network of pentagons, which increases the level of frustration. We wish to explore magnetic excitations in this system using inelastic neutron scattering.
DOI: 10.5286/isis.e.rb1910466-1
title: Magnetic excitations in a spin-liquid candidate K2Ni2(SO4)3

description: In majority of magnetic compounds interactions between spins, that reside on magnetic ions, result in a long-range ordered state below a critical temperature. In some materials spins are arranged in triangles, which when coupled with antiferromagnetic interaction results in a strongly correlated magnetic system without long-range order (spin-liquids). Majority of research has been devoted to quasi-2D, S=1/2 systems, where quantum fluctuations are expected to play a dominant role. The title compound is different in several ways: i) Ni ions support S=1, which still allows significant quantum corrections, ii) it is a 3D system (cubic space group) without an inversion center (non-trivial topological properties) and iii) triangles form a network of pentagons, which increases the level of frustration. We wish to explore magnetic excitations in this system using inelastic neutron scattering.
DOI: 10.5286/isis.e.rb1920015
title: Vibrational Neutron Spectroscopy Studies of Porous Metal-Organic Framework Materials for Hydrocarbon Adsorption

description: The research of new porous metal-organic frameworks (MOFs) is receiving considerable attention worldwide owing to their potential for gas adsorption, storage and separation. Separation of light hydrocarbons is a highly challenging and energy-intensive industrial process. We seek to develop highly robust MOF materials as high capacity hydrocarbon separation systems and request 9 days on TOSCA to study the binding interaction between adsorbed gas molecules (C2H2/C2H4/C2H6/C3H6/C3H8) and a robust porous MOF material (MFM-520) as a function of gas loading. This proposed study will investigate the vibrational properties exhibited by both adsorbed gas substrates and the porous hosts. MFM-520 exhibits exceptionally high separation capacity for (C2H2/C2H4/C2H6 and C3H6/C3H8) at ambient conditions with fully repeatable cycles, suggesting the presence of specific guest-host interaction.
DOI: 10.5286/isis.e.rb1920015-1
title: Vibrational Neutron Spectroscopy Studies of Porous Metal-Organic Framework Materials for Hydrocarbon Adsorption

description: The research of new porous metal-organic frameworks (MOFs) is receiving considerable attention worldwide owing to their potential for gas adsorption, storage and separation. Separation of light hydrocarbons is a highly challenging and energy-intensive industrial process. We seek to develop highly robust MOF materials as high capacity hydrocarbon separation systems and request 9 days on TOSCA to study the binding interaction between adsorbed gas molecules (C2H2/C2H4/C2H6/C3H6/C3H8) and a robust porous MOF material (MFM-520) as a function of gas loading. This proposed study will investigate the vibrational properties exhibited by both adsorbed gas substrates and the porous hosts. MFM-520 exhibits exceptionally high separation capacity for (C2H2/C2H4/C2H6 and C3H6/C3H8) at ambient conditions with fully repeatable cycles, suggesting the presence of specific guest-host interaction.
DOI: 10.5286/isis.e.rb1920266
title: Insight into the adsorbed water layer of hydration shells around iron oxide nanoparticles

description: With this proposal we want to study the (deuterated) hydration shell of facetted iron oxide nanoparticles (IONPs). IONPwater interfaces are of great importance for biomedical applications. Recently, we showed by X-ray PDF, that even 7 nm IONPs exhibit pronounced water ordering in the adsorbed water layer and beyond out to 15 Å. Thereby, we distinguished interatomic distances of adsorbed H2O at &lt; 3 Å. Yet, questions regarding the interfacial hydrogen bond network remain. The higher sensitivity of neutrons towards H and D will allow to elucidate the contributions of surface O-D groups and ligands. Therefore, we aim to characterize the interfacial structure of dry and wet (protonated and deuteriated) IONP powders as well as the hydration shells in 0.5 wt% IONP dispersions. This proposal will shed light on the complex interplay of ligand, solvent and nanoparticle at colloidal interfaces.
DOI: 10.5286/isis.e.rb1920266-1
title: Insight into the adsorbed water layer of hydration shells around iron oxide nanoparticles

description: With this proposal we want to study the (deuterated) hydration shell of facetted iron oxide nanoparticles (IONPs). IONPwater interfaces are of great importance for biomedical applications. Recently, we showed by X-ray PDF, that even 7 nm IONPs exhibit pronounced water ordering in the adsorbed water layer and beyond out to 15 Å. Thereby, we distinguished interatomic distances of adsorbed H2O at &lt; 3 Å. Yet, questions regarding the interfacial hydrogen bond network remain. The higher sensitivity of neutrons towards H and D will allow to elucidate the contributions of surface O-D groups and ligands. Therefore, we aim to characterize the interfacial structure of dry and wet (protonated and deuteriated) IONP powders as well as the hydration shells in 0.5 wt% IONP dispersions. This proposal will shed light on the complex interplay of ligand, solvent and nanoparticle at colloidal interfaces.
DOI: 10.5286/isis.e.rb1920693
title: Spin wave excitations in antiferromagnetic CrI2(pyz-d4)2

description: Our previous INS experiments on the metal-organic ferrimagnetic compound CrCl2(pyz)2 revealed only a very weak dispersive mode below 1 meV. This energy scale is significantly lower than the critical temperature, Tc = 55K. We tentatively attribute this to the non-innocence of the pyrazine ligands: Both Cr and pyrazine have finite spin densities and the associated moments are antiparallel, giving rise to a ferrimagnetic ground state. In order to draw this conclusion with confidence, we propose to study magnetic excitations in the sister compund CrI2(pyz)2 in which there is no electron transfer from Cr to pyrazine. We expect the excitation spectrum to be conventional in this case. The expected results will allow us to gain insight into the complex role of pyrazines in this family of materials.
DOI: 10.5286/isis.e.rb1920693-1
title: Spin wave excitations in antiferromagnetic CrI2(pyz-d4)2

description: Our previous INS experiments on the metal-organic ferrimagnetic compound CrCl2(pyz)2 revealed only a very weak dispersive mode below 1 meV. This energy scale is significantly lower than the critical temperature, Tc = 55K. We tentatively attribute this to the non-innocence of the pyrazine ligands: Both Cr and pyrazine have finite spin densities and the associated moments are antiparallel, giving rise to a ferrimagnetic ground state. In order to draw this conclusion with confidence, we propose to study magnetic excitations in the sister compund CrI2(pyz)2 in which there is no electron transfer from Cr to pyrazine. We expect the excitation spectrum to be conventional in this case. The expected results will allow us to gain insight into the complex role of pyrazines in this family of materials.
DOI: 10.17632/9z9p2yr97s.1
title: Supplementary file 1 Raw data of crab and plant sample

description: Supplementary file 1 Raw data of crab and plant sample
DOI: 10.17632/mm4nm7ndp2.2
title: BDI-SPEECH

description: Data concerning depressive symptoms using the Bahasa Malaysia version of the Beck Depression Inventory-II (Malay-BDI II) questionnaire with the associated acoustic features of speech and demographic information. The data was gathered from a population on social media of Bahasa Malaysia Speaker.
DOI: 10.17632/v2c93n28rj.1
title: Technical and economic data of renewable heat supply systems for different heat sub-sectors.

description: German heat supply market was differentiated into 19 heat sub-sectors with a total number of 49 different heat supply systems with a focus on renewable options including biomass utilization. The data set was created as input data for a numerical modelling of the heat supply between 2015 and 2050 with a special focus on bioenergy utilization and reduction of GHG emissions in the heating sector. For more information about the objectives, the method and results of the modelling see Matthias Jordan, Volker Lenz, Markus Millinger, Katja Oehmichen, Daniela Thrän: Future competitive bioenergy technologies in the German heat sector: Findings from an economic optimization approach. Each heat sub-sector is representing a cluster of buildings or heat utilizations with equal heat demand according to temperature level, nominal power demand, relation between domestic hot water and heating of the building. 14 of the 19 heat sub-sectors deal with the heat provision for buildings. Here, the input data about the standardized average buildings are very detailed and the described heat supply systems are quite detailed and specified. All measures of a centralized heat supply via heating grids are summed up in only one heat sub-sector. Therefore, the description of the market is only very general and the compared technological systems are not very detailed and comparable to real solutions. This sub-market is only used to calculate an overall estimation of the uptake of biomass in this market. Furthermore, the four industrial heat sub-sectors are strongly generalized and the described technological systems are only some possible examples of the variety of possible concepts which allow a rough estimation of the biomass allocation in these markets. For all heat sub-sectors at least one fossil representative technological concept is integrated – in most cases based on gas. This technology is also representing all the other fossil heat supply concepts, i.e. no oil boilers are described. In addition, at least one renewable technology not using biomass is integrated (e.g. heat pump). However, the main focus is on biomass solutions in different systems as full supply technology or as combined solution with other renewables. All systems were pre-selected by experience and pre-calculations according to the sub-sector to avoid too long calculation times for the model. All data sets describe annual efficiencies, live time expectations, investment and installation costs, power demand as well as increasing efficiency and decreasing costs over time. PV systems are sized according to the annual power demand of the utilized heat pumps. According to the total power demand of the building including the heating system a factor is calculated describing the part of the directly used power production. The rest is fed into the grid and afterwards taken from the grid according to the demand of the heat pump.
DOI: 10.5286/isis.e.rb1910317
title: Comparison of Dynamical Behaviour in MAPbX3 and FAPbX3: How Do They Differ ?

description: Organic-inorganic lead halide perovskite compounds are shown to be very promising candidates for low cost, solution-processable, highly efficient (&gt;22%) solar cells with a short energy payback time. The interesting feature of these materials is the presence of an organic molecular ion at the A site of the ABX3 structure. Many of the remarkable properties of the halide perovskites have been attributed to the dipolar nature and the dynamic behaviour of these cations. Therefore dynamics of molecular motion is an important prerequisite for mechanistic explanations of the outstanding optoelectronic properties of these systems. Methylammonium lead hallide (MAPbX3) and formamidinium lead hallide (FAPbX3), X=I, Br, Cl, has been the subject of great interest. We would like to investigate the dynamical behaviour of these systems using quasielastic neutron scattering technique.