cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15128/r1bg257f06h
title: Harnessing energy landscape exploration to control the buckling of cylindrical shells [dataset]

description: Even for relatively simple thin shell morphologies, many different buckled configurations can be stable simultaneously. Which state is observed in practice is highly sensitive to both environmental perturbations and shell imperfections. The complexity and unpredictability of postbuckling responses has therefore raised great challenges to emerging technologies exploiting buckling transitions. Here we show how the buckling landscapes can be explored through a comprehensive survey of the stable states and the transition mechanisms between them, which we demonstrate for cylindrical shells. This is achieved by combining a simple and versatile triangulated lattice model with efficient high-dimensional free-energy minimisation and transition path finding algorithms. We then introduce the method of landscape biasing to show how the landscapes can be exploited to exert control over the postbuckling response, and develop structures which are resistant to lateral perturbations. These methods now offer the potential for studying complex buckling phenomena on a range of elastic shells.
DOI: 10.5281/zenodo.3570666
title: Influence of Paleolithic Range Contraction, Admixture and Long-Distance Dispersal on Genetic Gradients of Modern Humans in Asia

description: Several folders containing genetic data simulated under different evolutionary scenarios and the corresponding PC maps. Consult the README file for explication.
DOI: 10.5281/zenodo.3570831
title: Co-authoring graphs of research teams in a laboratory in computer science

description: Our aim is to study inter-organisational collaborations initiated by researchers in their research activity. We considered the co-authoring graph involving at least researchers from LORIA (https://www.loria.fr/fr/), a French laboratory in computer science. The dataset is collected from the open French archive HAL (https://data.archives-ouvertes.fr/). Each file encodes (in DOT) the co-authoring graph of a team of LORIA. A node represents a researcher, two nodes are linked only if the corresponding researchers published together in 2018. An affiliation attribute is attached to each considered node. The name of researchers and the teams as well as the HAL:id are anonymised. Only affiliations remain the same.
DOI: 10.5281/zenodo.3571039
title: Crystal structure of the coild-coil oligomerisation domain of the transcription factor PHOSPHATE STARVATION RESPONSE 1 (PHR1) from Arabidopsis - native dataset form 3

description: gzipped tar archive contains the raw diffraction images (Pilatus 2M-F detector, SLS beamline PXIII), the data processing directory (xds_nat1) and the scaled and converted structure factors (xdsconv_nat1).
DOI: 10.5281/zenodo.3571040
title: Crystal structure of the coild-coil oligomerisation domain of the transcription factor PHOSPHATE STARVATION RESPONSE 1 (PHR1) from Arabidopsis - native dataset form 3

description: gzipped tar archive contains the raw diffraction images (Pilatus 2M-F detector, SLS beamline PXIII), the data processing directory (xds_nat1) and the scaled and converted structure factors (xdsconv_nat1).
DOI: 10.5519/qd.6hvr2u4a
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1 records)
DOI: 10.15468/bs48mw
title: New endemic species of freshwater crayfish Parastacus Huxley, 1879 (Crustacea: Decapoda: Parastacidae) from the Atlantic forest in southern Brazil

description: This dataset contains the digitized treatments in Plazi based on the original journal article Huber, Augusto Frederico, Ribeiro, Felipe Bezerra, Araujo, Paula Beatriz (2018): New endemic species of freshwater crayfish Parastacus Huxley, 1879 (Crustacea: Decapoda: Parastacidae) from the Atlantic forest in southern Brazil. Nauplius 26: 1-18, DOI: 10.1590/2358-2936e2018015
DOI: 10.5281/zenodo.3571276
title: FAIRnets Dataset

description: This is the FAIRnets dataset. It contains Information about publicly available Neural Networks in RDF*. A Search API to query the dataset can be found under https://km.aifb.kit.edu/services/fairnets/
DOI: 10.5286/isis.e.rb1810584-2
title: Exploring the low energy excitations of the S=1 quasi-1D molecular system Mo3S7(dmit)3

description: The molecular magnetic system Mo3S7(dmit)3 is a semiconductor with a charge gap of around 100 K and no magnetic transition or spin freezing down to 2 K. In the crystal structure the molecules include closely coupled ligand triangles and these triangular units are arranged in hexagonal layers. Theoretical studies indicate that each of the molecular triangles has spin 1 and that the in-plane coupling between triangles is very weak compared to the inter-plane coupling. The system can thus be viewed as a strong-rung three-leg spin ladder which is expected to behave as a symmetry-protected topological phase with a Haldane spin gap on the order of 1 K. muSR studies in longitudinal fields up to 2.4 T will be used to test this picture by observing the changes in the temperature dependent relaxation rate that are expected to take place when the Haldane gap is closed by the magnetic field.
DOI: 10.5286/isis.e.rb1968049
title: Vibrational Contribution to the Thermodynamic Properties of Lithium Ion Battery Cathode Material, LiFePO4

description: We propose to measure phonon density of states in LixFePO4 (x = 0.3, 0.6 and 1.0; three sample) from 300 to 1000 K to understand the role of lithium disorder with change in x values. Vibrational entropy or the phonon entropy plays a significant role in the intercalation potential of the electrode materials. We would study the effect of compositional change in LixFePO4 on the phonon entropy, which in turn governs the intercalation potential for the delithiation process. The measurements would throw light on the real chemical changes occurring in the lattice as battery is operated. The measured phonon density of states along with the ab-initio calculations would be used to calculate the vibrational contribution to the thermodynamic quantities, which is directly associated with the intercalation potential of electrode materials for lithium ion batteries.
DOI: 10.5286/isis.e.rb1968049-1
title: Vibrational Contribution to the Thermodynamic Properties of Lithium Ion Battery Cathode Material, LiFePO4

description: We propose to measure phonon density of states in LixFePO4 (x = 0.3, 0.6 and 1.0; three sample) from 300 to 1000 K to understand the role of lithium disorder with change in x values. Vibrational entropy or the phonon entropy plays a significant role in the intercalation potential of the electrode materials. We would study the effect of compositional change in LixFePO4 on the phonon entropy, which in turn governs the intercalation potential for the delithiation process. The measurements would throw light on the real chemical changes occurring in the lattice as battery is operated. The measured phonon density of states along with the ab-initio calculations would be used to calculate the vibrational contribution to the thermodynamic quantities, which is directly associated with the intercalation potential of electrode materials for lithium ion batteries.
DOI: 10.5286/isis.e.rb1970124
title: Development of new non-destructive analysis method by muonic X-ray imaging for extraterrestrial samples

description: In 2020s, the asteroid explorer Hayabusa-2 will return to the earth and will bring extraterrestrial samples containing organics and water-related materials. We are aiming at applying a non-destructive muonic X-ray imaging method to the return-sample analysis in ~ 0.1 wt% accuracy. For this purpose, we are developing a new detector system composed of a new Ge detector array with Compton suppressor and a multi-wire drift chamber with a low-material component. Here, we propose a performance test of newly developed detectors with the muon beam and demonstrate the advanced muonic X-ray imaging for well-known sample in a practical condition before the explorer returns.
DOI: 10.5286/isis.e.rb1970124-1
title: Development of new non-destructive analysis method by muonic X-ray imaging for extraterrestrial samples

description: In 2020s, the asteroid explorer Hayabusa-2 will return to the earth and will bring extraterrestrial samples containing organics and water-related materials. We are aiming at applying a non-destructive muonic X-ray imaging method to the return-sample analysis in ~ 0.1 wt% accuracy. For this purpose, we are developing a new detector system composed of a new Ge detector array with Compton suppressor and a multi-wire drift chamber with a low-material component. Here, we propose a performance test of newly developed detectors with the muon beam and demonstrate the advanced muonic X-ray imaging for well-known sample in a practical condition before the explorer returns.
DOI: 10.5286/isis.e.rb1920140
title: Spin structure of magnetic exchange springs wound at remanence

description: In a soft magnetic material the directions of the internal magnetic moments are easily changed by an external magnetic field while in a hard magnetic material they are not. In a magnetic exchange spring, which consists of a hard-soft-hard layer sandwich with perpendicular moments of the hard layers, the magnetic moments inside the soft layer are always wound up, like in a spring, even without an applied magnetic field. Going through the soft layer from one hard layer to the other, the directions of the moments in the soft layer will rotate from parallel to either of the hard layers. At Polref, we intend to measure the spring orientation of the moments in the soft layer. This can be done by measuring the intensity difference of reflected neutrons having up and down magnetic polarisation. This type of remanent exchange spring could be used for future memory devices.
DOI: 10.5286/isis.e.rb1920140-1
title: Spin structure of magnetic exchange springs wound at remanence

description: In a soft magnetic material the directions of the internal magnetic moments are easily changed by an external magnetic field while in a hard magnetic material they are not. In a magnetic exchange spring, which consists of a hard-soft-hard layer sandwich with perpendicular moments of the hard layers, the magnetic moments inside the soft layer are always wound up, like in a spring, even without an applied magnetic field. Going through the soft layer from one hard layer to the other, the directions of the moments in the soft layer will rotate from parallel to either of the hard layers. At Polref, we intend to measure the spring orientation of the moments in the soft layer. This can be done by measuring the intensity difference of reflected neutrons having up and down magnetic polarisation. This type of remanent exchange spring could be used for future memory devices.
DOI: 10.5286/isis.e.rb1920210
title: Impact of in-situ strain-tuning on the magnetic structure of Ca3Ru2O7

description: We propose to perform high-resolution neutron diffraction on strained Ca3Ru2O7, a material in which electron correlations, spin-orbit coupling and crystal fields combine to produce exotic behaviours. Ca3Ru2O7 goes through two transitions on cooling: at 56 K it antiferromagnetically orders, and at 48 K the lattice parameters exhibit small changes as large parts of the Fermi surface are gapped. It has been shown that both of these transitions are highly sensitive to hydrostatic and uniaxial pressure, although a detailed understanding of the changes to the crystallographic and magnetic structures as a function of strain remains outstanding. The measurements proposed here contribute to two large ongoing projects exploring novel physics in the layered ruthenates and using strain to reveal an unexplored region of the magnetic phase diagram of this system.
DOI: 10.5286/isis.e.rb1920210-1
title: Impact of in-situ strain-tuning on the magnetic structure of Ca3Ru2O7

description: We propose to perform high-resolution neutron diffraction on strained Ca3Ru2O7, a material in which electron correlations, spin-orbit coupling and crystal fields combine to produce exotic behaviours. Ca3Ru2O7 goes through two transitions on cooling: at 56 K it antiferromagnetically orders, and at 48 K the lattice parameters exhibit small changes as large parts of the Fermi surface are gapped. It has been shown that both of these transitions are highly sensitive to hydrostatic and uniaxial pressure, although a detailed understanding of the changes to the crystallographic and magnetic structures as a function of strain remains outstanding. The measurements proposed here contribute to two large ongoing projects exploring novel physics in the layered ruthenates and using strain to reveal an unexplored region of the magnetic phase diagram of this system.
DOI: 10.5286/isis.e.rb1920679
title: Magnetic Excitations in a Possible Quantum Ferromagnet

description: The proposed experiment is to measure in considerable detail the magnetic excitations inY2V2O7. Bulk measurements on this pyrochlore magnet show that it is a ferromagnet with a transition temperature close to 70 K. Like its counterpart, Lu2V2O7, we expect Y2V2O7 to have significant Dzyaloshinskii-Moriya exchange (DM) leading to a nontrivial Berry curvature and unusual thermal transport properties as well as characteristic magnon damping. Even more interesting, Y2V2O7 is a strong candidate to host Weyl points in its magnon band structure which have not been observed before. Their presence would imply the presence of topologically-protected surface states and potentially other unusual properties. Our experiment will enable us to carry out a complete characterization of the magnetic exchange in this material and potentially observe the magnetic Weyl points.
DOI: 10.5286/isis.e.rb1970101
title: Study of the exotic quantum magnetic state in paratacamite

description: Since the discovery of spin-liquid behaviors in herbertsmithite ZnCu3(OH)6Cl2, thousands of papers have been published on this subject. However, it remains an open issue about the intrinsic nature of the ground state in herbertsmithite, because ZnCu3(OH)6Cl2 was obtained by substituting Cu2(OH)3Cl [or exprssed as Cu4(OH)6Cl2] and inevitably contained a lot of defects. Previously we found unconventional magnetic transitions and coexistence of order and spin fluctuations in clinoatacamite, Cu2(OH)3Cl [2005 Phys. Rev. Lett. 95 057201], which was the parent compound of herbertsmithite [ZnCu3(OH)6Cl2, which was obtained by substituting Cu with non-magnetic Zn]. Fortunately, now we succeeded in synthesizing single crystals of paratacamite Cu2(OH)3Cl which is a polymorphous structure to clinoatacamite but with high symmetry like herbertsmithite. It is the optimum compound to study with muSR.
DOI: 10.5286/isis.e.rb1970101-1
title: Study of the exotic quantum magnetic state in paratacamite

description: Since the discovery of spin-liquid behaviors in herbertsmithite ZnCu3(OH)6Cl2, thousands of papers have been published on this subject. However, it remains an open issue about the intrinsic nature of the ground state in herbertsmithite, because ZnCu3(OH)6Cl2 was obtained by substituting Cu2(OH)3Cl [or exprssed as Cu4(OH)6Cl2] and inevitably contained a lot of defects. Previously we found unconventional magnetic transitions and coexistence of order and spin fluctuations in clinoatacamite, Cu2(OH)3Cl [2005 Phys. Rev. Lett. 95 057201], which was the parent compound of herbertsmithite [ZnCu3(OH)6Cl2, which was obtained by substituting Cu with non-magnetic Zn]. Fortunately, now we succeeded in synthesizing single crystals of paratacamite Cu2(OH)3Cl which is a polymorphous structure to clinoatacamite but with high symmetry like herbertsmithite. It is the optimum compound to study with muSR.
DOI: 10.5286/isis.e.rb1920043
title: Understanding the structure of sunscreen formulations: where does the active sit?

description: The negative effects of exposure to ultraviolet rays, 290-400 nm, are well known. Long exposures to these rays often cause skin damage (e.g. skin burns, melanoma). Topical sunscreen formulations are then of particular interest given their protection against UV damage. These formulations are often comprised of mixtures of active (chemical and physical UV filters) and inactive (polymers, surfactants, silicones, vitamins) ingredients. The interactions between these different components often decide where the active ingredient sits in a formulation. Here, we wish to study the interactions between a range of UV filters with one of the inactive ingredients used in several of these formulations; Poloxamer or Pluronic.
DOI: 10.5286/isis.e.rb1920043-1
title: Understanding the structure of sunscreen formulations: where does the active sit?

description: The negative effects of exposure to ultraviolet rays, 290-400 nm, are well known. Long exposures to these rays often cause skin damage (e.g. skin burns, melanoma). Topical sunscreen formulations are then of particular interest given their protection against UV damage. These formulations are often comprised of mixtures of active (chemical and physical UV filters) and inactive (polymers, surfactants, silicones, vitamins) ingredients. The interactions between these different components often decide where the active ingredient sits in a formulation. Here, we wish to study the interactions between a range of UV filters with one of the inactive ingredients used in several of these formulations; Poloxamer or Pluronic.
DOI: 10.5286/isis.e.rb1920553
title: Structural organization of an acqeous biphasic system for the use of metal recycling

description: Aqueous biphasic systems have been recently proposed for metal separation, using an acidic-ionic liquid based solution. Metals are dissolved in ternary mixture and migrate according to their preferential phase when the solution is heated above ~50 C and separates. Fundamental questions on the separation process are raised, such as the structure of the solution in each of the phases. Following a first characterization based on light scattering, we expect an organization at the nanoscale of the ionic liquid that varies as a function of temperature (phase), composition of the solution and metallic ions present in the solution. Simultaneously, we plan to probe the high -Q region to investigate the structure of the water/acid solution. We propose to characterize the structural organization using small and wide angle diffraction on NIMROD, and request 3 days of beamtime for the experiment.
DOI: 10.5286/isis.e.rb1920553-1
title: Structural organization of an acqeous biphasic system for the use of metal recycling

description: Aqueous biphasic systems have been recently proposed for metal separation, using an acidic-ionic liquid based solution. Metals are dissolved in ternary mixture and migrate according to their preferential phase when the solution is heated above ~50 C and separates. Fundamental questions on the separation process are raised, such as the structure of the solution in each of the phases. Following a first characterization based on light scattering, we expect an organization at the nanoscale of the ionic liquid that varies as a function of temperature (phase), composition of the solution and metallic ions present in the solution. Simultaneously, we plan to probe the high -Q region to investigate the structure of the water/acid solution. We propose to characterize the structural organization using small and wide angle diffraction on NIMROD, and request 3 days of beamtime for the experiment.
DOI: 10.5286/isis.e.rb1920564
title: Determining the interaction between water and carbon dioxide in smectite clay (QENS)

description: Interactions between CO2 and clay minerals have attracted interest in the scientific community recently. This is partly motivated by the presence of large amounts of clays in caprock formations that act as flow barriers in storage sites for anthropogenic CO2. However, sorption mechanisms of carbon dioxide by clay minerals are not completely understood, and previous investigations are far from being complete and their results remain controversial. One of the hypotheses for the driving mechanisms of such process is the interaction between the gas and the residual H2O in the clay interlayer space. This interaction would affect (and maybe control) the kinetics of CO2 intercalation (and retention). To verify this hypothesis, we propose to perform QENS experiments to follow how the diffusivity of H2O is affected by in-situ capture of CO2 in the interlayer space of Li- and Ni-fluorohectorite.
DOI: 10.5286/isis.e.rb1920564-1
title: Determining the interaction between water and carbon dioxide in smectite clay (QENS)

description: Interactions between CO2 and clay minerals have attracted interest in the scientific community recently. This is partly motivated by the presence of large amounts of clays in caprock formations that act as flow barriers in storage sites for anthropogenic CO2. However, sorption mechanisms of carbon dioxide by clay minerals are not completely understood, and previous investigations are far from being complete and their results remain controversial. One of the hypotheses for the driving mechanisms of such process is the interaction between the gas and the residual H2O in the clay interlayer space. This interaction would affect (and maybe control) the kinetics of CO2 intercalation (and retention). To verify this hypothesis, we propose to perform QENS experiments to follow how the diffusivity of H2O is affected by in-situ capture of CO2 in the interlayer space of Li- and Ni-fluorohectorite.
DOI: 10.5286/isis.e.rb1920585
title: Acidity in zeolites - A MuSR perspective

description: Zeolites are microporous materials that are used as heterogeneous acid catalysts in reactions. It is important to study reactive intermediates in zeolites in order to understand the catalytic reactions in these important materials. Avoided Level Crossing muon Spin Resonance will be used to characterize pyridine radicals in zeolites with the variation of Si/Al ratio and with temperature. The silica to aluminium ratio (Si/Al) of ZSM-5 should determine the number of available Brønsted acid sites that may interact with pyridine molecules. This experiment tries to answer an open question regarding how sensitive is MuSR spectroscopy to the chemistry of the acid sites in the most widely employed acid catalysts. Understanding acidity in zeolites is still an open discussion among the zeolite community and we believe our approach will shed light on the structure of acidity.
DOI: 10.5286/isis.e.rb1920585-1
title: Acidity in zeolites - A MuSR perspective

description: Zeolites are microporous materials that are used as heterogeneous acid catalysts in reactions. It is important to study reactive intermediates in zeolites in order to understand the catalytic reactions in these important materials. Avoided Level Crossing muon Spin Resonance will be used to characterize pyridine radicals in zeolites with the variation of Si/Al ratio and with temperature. The silica to aluminium ratio (Si/Al) of ZSM-5 should determine the number of available Brønsted acid sites that may interact with pyridine molecules. This experiment tries to answer an open question regarding how sensitive is MuSR spectroscopy to the chemistry of the acid sites in the most widely employed acid catalysts. Understanding acidity in zeolites is still an open discussion among the zeolite community and we believe our approach will shed light on the structure of acidity.