cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1970123
title: muSR study of charge carrier dynamics in active layer of hybrid solar cells

description: Recently, hybrid solar cell has been developed owing to the combined advantage between organic material P3HT and inorganic material ZnO. We have studied the microscopic intrinsic charge carrier dynamics in active material of P3HT:ZnO and P3HT:ZnO:PCBM along and perpendicular to the chain by using LF muSR. We found that the charge carrier mobility changes from intra-chain to inter-chain diffusion both above 25 K. We have also measured charge carrier dynamics of P3HT:ZnO with light irradiation. We found small changes of asymmetry when light irradiation on and off, however we cannot observe significant effect due to low intensity of light irradiation. Here, we propose to study the effect of high intensity light irradiation to elucidate the intra- and inter-chain charge carrier dynamics in P3HT:ZnO and P3HT:ZnO:PCBM by using LF muSR at various temperature down to 10 K from 0 to 3950 G.
DOI: 10.5286/isis.e.rb2410686
title: Relaxation mechanisms in the YZGO family of spin liquids

description: Our recently published LF-muSR study of the triangular lattice quantum spin liquid system YbZnGaO4 [PRB 106, L060401 (2022)] found that the muon spin relaxation rate measured in fields up to 0.45 T could be represented by the sum of two contributions, one dependent on field and the other independent of field. The first term was assigned to Yb ions with predominant contact hyperfine coupling to the muon, with the field dependence reflecting 2D spin diffusion, whereas the second term was assigned to Yb ions with predominant dipolar coupling to the muon. This partition of coupling types is likely to be a generic feature of this type of structure, applicable to other related systems such as YbZn2GaO5, so we wish to test this relaxation model by extending the field range of the measurements to determine whether any field dependence can be detected in the second component at fields higher than 0.45 T, which would allow us to make a further refinement of the relaxation model. Single crystal measurements will be made here to allow comparison with the powder data, allowing us also to determine the effect of anisotropy on the measured muon spin relaxation in this type of system.
DOI: 10.5286/isis.e.rb2410686-1
title: Relaxation mechanisms in the YZGO family of spin liquids

description: Our recently published LF-muSR study of the triangular lattice quantum spin liquid system YbZnGaO4 [PRB 106, L060401 (2022)] found that the muon spin relaxation rate measured in fields up to 0.45 T could be represented by the sum of two contributions, one dependent on field and the other independent of field. The first term was assigned to Yb ions with predominant contact hyperfine coupling to the muon, with the field dependence reflecting 2D spin diffusion, whereas the second term was assigned to Yb ions with predominant dipolar coupling to the muon. This partition of coupling types is likely to be a generic feature of this type of structure, applicable to other related systems such as YbZn2GaO5, so we wish to test this relaxation model by extending the field range of the measurements to determine whether any field dependence can be detected in the second component at fields higher than 0.45 T, which would allow us to make a further refinement of the relaxation model. Single crystal measurements will be made here to allow comparison with the powder data, allowing us also to determine the effect of anisotropy on the measured muon spin relaxation in this type of system.
DOI: 10.3535/b8y-2b4-jx5
title: Phaeoptilum spinosum Radlk.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/vk8-7xd-yvw
title: Caldcluvia D. Don

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2500010
title: Quantitative calibration of Neutron Resonance Transmission Imaging in binary copper – tin and ternary copper – tin– lead solution

description: Historical metallurgy and in particular bronze and other copper alloy metallurgy represents a research topic of strong importance in the study of the artistic and technological evolution of different civilizations. The current proposal represents a further step into the calibration of copper alloys in the frame of the CHNet_BRONZE project. It is part of a group of three proposals, aiming at performing a basic calibration study starting from reference samples of known elemental, phase and microstructural composition. We intend to analyse through NRTI cast ingots made of binary and ternary alloys containing Cu-Sn and Cu-Sn-Pb respectively, within compositional range derived from elemental analysis of historical bronze artefacts from Ancient Greece to Renaissance time. 
We expect to be able to improve the quantitative analysis of the NRTI method for the Cu-Sn alloys, while a tentative for ternary Cu-Sb-Pb will be performed to determine if lead signal can be detected for solid samples with the highest lead content.
DOI: 10.5286/isis.e.rb2500010-1
title: Quantitative calibration of Neutron Resonance Transmission Imaging in binary copper – tin and ternary copper – tin– lead solution

description: Historical metallurgy and in particular bronze and other copper alloy metallurgy represents a research topic of strong importance in the study of the artistic and technological evolution of different civilizations. The current proposal represents a further step into the calibration of copper alloys in the frame of the CHNet_BRONZE project. It is part of a group of three proposals, aiming at performing a basic calibration study starting from reference samples of known elemental, phase and microstructural composition. We intend to analyse through NRTI cast ingots made of binary and ternary alloys containing Cu-Sn and Cu-Sn-Pb respectively, within compositional range derived from elemental analysis of historical bronze artefacts from Ancient Greece to Renaissance time. 
We expect to be able to improve the quantitative analysis of the NRTI method for the Cu-Sn alloys, while a tentative for ternary Cu-Sb-Pb will be performed to determine if lead signal can be detected for solid samples with the highest lead content.
DOI: 10.5286/isis.e.rb2510442-1
title: Microheterogeneity structure of water-dimethylformamide (DMF) mixtures

description: Some binary liquid mixtures display “microheterogeneity” (MH), where molecular clustering of each component is observed on the microscale, but on the macroscale the components are fully miscible. This is suggested to be the reason behind certain mixture characteristics, such as non-ideal thermodynamic quantities and water activity.
Our overarching project aims to investigate how the structure of binary solvent mixtures influences the outcome of solute recrystallisation. The groups prior work using MH water-acetonitrile mixtures has shown that solute-solute and solute-solvent interactions change with the occurrence of solvent clustering. Water-DMF mixtures have been chosen for this experiment, as MD simulations suggest these mixtures show MH. Water, DMF and mixtures are valuable solvents in industrial synthesis and recrystallisation, hence it is important to know how these solvents are structured so we can link structure to experimental outcomes.
We propose to investigate mixtures at 15, 35 & 50 mole% DMF as this will provide a wide compositional range to gauge clear differences in the solution structure. 7 isotopic substitutions will be used to differentiate between DMF and water hydrogen atoms, totalling to 21 samples. Assuming 4 hours per sample and 2 hours per standard, we request 5 days of beamtime on NIMROD. This will (dis-)prove the existence of molecular clustering and provide a baseline for future experiments investigating these mixtures with solute.
DOI: 10.3535/d04-da5-7j8
title: Arabis hirsuta (L.) Scop.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/r4f-x5d-nek
title: Phaeoptilum spinosum Radlk.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420126-1
title: Inelastic neutron scattering to validate multi-scale catalytic reactor models

description: Large-scale simulations of chemical reactions and processes are invaluable for optimising product yields, lowering energetic and financial costs, and ensuring the safe operation of a catalytic process. As such simulations, combining multiple length scales such as Computational Fluid Dynamics (CFD), Molecular Dynamics (MD), and Density Functional Theory (DFT) are vital for developing more sustainable chemical processes. In this proposal we will use inelastic neutron scattering to validate our DFT calculations, before incorporating into our unique multiscale reactor models, to test on propane diffusing through a bed of a microporous zeolite; SAPO-34. 
Optimising catalytic industrial processes, and accelerating scale up of emerging technologies, relies heavily on in silico predictions and simulations, the precision of which depends on the accuracy of computational models. In particular, multiscale models predict variations in local flows and temperatures, within a catalytic fixed bed reactor, over a wide length scale (mm to m), while simultaneously kinetic models predict product and reagent concentrations. We are currently working to harmonise a computational model that covers both the macroscopic, and microscopic length scales, by combining DFT and CFD models. This INS study will provide experimental data for the binding of propane into the pores to create a hybrid model.
DOI: 10.5286/isis.e.rb2510442
title: Microheterogeneity structure of water-dimethylformamide (DMF) mixtures

description: Some binary liquid mixtures display “microheterogeneity” (MH), where molecular clustering of each component is observed on the microscale, but on the macroscale the components are fully miscible. This is suggested to be the reason behind certain mixture characteristics, such as non-ideal thermodynamic quantities and water activity.
Our overarching project aims to investigate how the structure of binary solvent mixtures influences the outcome of solute recrystallisation. The groups prior work using MH water-acetonitrile mixtures has shown that solute-solute and solute-solvent interactions change with the occurrence of solvent clustering. Water-DMF mixtures have been chosen for this experiment, as MD simulations suggest these mixtures show MH. Water, DMF and mixtures are valuable solvents in industrial synthesis and recrystallisation, hence it is important to know how these solvents are structured so we can link structure to experimental outcomes.
We propose to investigate mixtures at 15, 35 & 50 mole% DMF as this will provide a wide compositional range to gauge clear differences in the solution structure. 7 isotopic substitutions will be used to differentiate between DMF and water hydrogen atoms, totalling to 21 samples. Assuming 4 hours per sample and 2 hours per standard, we request 5 days of beamtime on NIMROD. This will (dis-)prove the existence of molecular clustering and provide a baseline for future experiments investigating these mixtures with solute.
DOI: 10.5286/isis.e.rb2590105-1
title: Room-temperature Magnetic Interactions of Defective Hexagonal Boron Nitride (h-BN) by µSR
DOI: 10.3535/1a4-ds2-kzt
title: Ajuga L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420126
title: Inelastic neutron scattering to validate multi-scale catalytic reactor models

description: Large-scale simulations of chemical reactions and processes are invaluable for optimising product yields, lowering energetic and financial costs, and ensuring the safe operation of a catalytic process. As such simulations, combining multiple length scales such as Computational Fluid Dynamics (CFD), Molecular Dynamics (MD), and Density Functional Theory (DFT) are vital for developing more sustainable chemical processes. In this proposal we will use inelastic neutron scattering to validate our DFT calculations, before incorporating into our unique multiscale reactor models, to test on propane diffusing through a bed of a microporous zeolite; SAPO-34. 
Optimising catalytic industrial processes, and accelerating scale up of emerging technologies, relies heavily on in silico predictions and simulations, the precision of which depends on the accuracy of computational models. In particular, multiscale models predict variations in local flows and temperatures, within a catalytic fixed bed reactor, over a wide length scale (mm to m), while simultaneously kinetic models predict product and reagent concentrations. We are currently working to harmonise a computational model that covers both the macroscopic, and microscopic length scales, by combining DFT and CFD models. This INS study will provide experimental data for the binding of propane into the pores to create a hybrid model.
DOI: 10.5286/isis.e.rb2510013
title: QENS study of Proton Diffusion in Decorated Porous Materials

description: Porous materials showing high proton conductivity have attracted increasing interest in the development of proton-exchange membrane fuel cells to promote the delivery of global ‘Net Zero’ target. We recently developed two porous phosphate materials, namely Ni-PMOF and Ni-Phos-Z, showing high proton conductivities of 8.59×10-3 and 1.17 × 10-3 S cm-1, respectively, at 90 °C and 99% relative humidity (RH). These materials were further impregnated by sulfuric acid, and the proton conductivity of the decorated materials increased to 4.55×10-2 S·cm-1 for H2SO4 @Ni-PMOF and 3.58×10-2 S·cm-1 for H2SO4 @Ni-Phos-Z, comparable with commercial Nifon polymers. We request 10 days on IRIS to study the motions of active protons within these MOFs, aiming to uncover the nature of the proton conductivity by analysing variable temperature QENS data.
DOI: 10.5286/isis.e.rb2510013-1
title: QENS study of Proton Diffusion in Decorated Porous Materials

description: Porous materials showing high proton conductivity have attracted increasing interest in the development of proton-exchange membrane fuel cells to promote the delivery of global ‘Net Zero’ target. We recently developed two porous phosphate materials, namely Ni-PMOF and Ni-Phos-Z, showing high proton conductivities of 8.59×10-3 and 1.17 × 10-3 S cm-1, respectively, at 90 °C and 99% relative humidity (RH). These materials were further impregnated by sulfuric acid, and the proton conductivity of the decorated materials increased to 4.55×10-2 S·cm-1 for H2SO4 @Ni-PMOF and 3.58×10-2 S·cm-1 for H2SO4 @Ni-Phos-Z, comparable with commercial Nifon polymers. We request 10 days on IRIS to study the motions of active protons within these MOFs, aiming to uncover the nature of the proton conductivity by analysing variable temperature QENS data.
DOI: 10.3535/c4q-jb9-j0h
title: Prunella vulgaris L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/ewg-l4a-4q7
title: Capsella bursa-pastoris (L.) Medik.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2270007
title: Study on spin fluctuations introduced by nanoparticulation of strongly correlated electron materials
DOI: 10.5286/isis.e.rb2270007-3
title: Study on spin fluctuations introduced by nanoparticulation of strongly correlated electron materials

description: Strongly correlated (SC) manganites R1-xAxMnO3 (R: rare earth, A: alkaline earth) are known to exhibit various novel properties related to electron-spin correlation[1], such as negative magnetoresistance. Since these SC phenomena are strongly dependent on the spin arrangement, the introduction of spin fluctuations due to nanoparticle fabrication is expected to lead to the emergent properties with gigantic response, as well as new insights on the effect of spin fluctuations in SC phenomena. In fact, we have found complete suppression of the well-known charge ordering phenomena and loss of antiferromagnetic order in La1-xCaxMnO3 nanoparticles with a diameter of ~20 nm. We will therefore perform μSR studies on these nanoparticles to elucidate the temperature dependence of spatially and temporally fluctuating spin states in the nanoparticles. [1] Y. Horibe, et al, EPL100, 67007 (2012).
DOI: 10.5286/isis.e.rb2420393-3
title: Temperature-dependent Behaviour of Jahn−Teller Distortions in Defect-free LiNiO2

description: This work aims to investigate the nature of Jahn−Teller (JT) distortions in candidate lithium-ion cathode material lithium nickel oxide, LiNiO2 (LNO). LNO typically crystallises in the rhombohedral space group R-3m, where the threefold symmetry precludes a macroscopic JT distortion despite the low-spin d7 electronic configuration of the Ni3+. Previous neutron PDF measurements confirm local JT distortions in this material at low temperatures but their exact nature—whether they are dynamic or static, and in turn their spatial distribution—remains an open question. Our previous AIMD calculations indicate the important role that point defects play in the behaviour and spatial coherence of the JT distortions, pinning the undistorted domains. We have an ion-exchanged LNO sample, synthesised from the sodium analogue NaNiO2 (NNO), which retains the defect-free property of the NNO. A deeper understanding of the JT distortions and their temperature sensitivity in a sample with no defects will improve our understanding of the interplay between orbital, magnetic and elastic degrees of freedom in LNO, and act as a starting point for understanding the wider influence of point-defects in LNO as well as the structure of the material at different stages of lithiation.
DOI: 10.3535/lhp-c8y-agy
title: Capsella bursa-pastoris (L.) Medik.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/qbe-0bn-r00
title: Plantae

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2510193-2
title: Observation of Berry curvature and chirality in Mn3Ge Weyl semimetal using polarized SANS

description: Antiferromagnetic (AFM) Weyl semimetals, such as Mn3Ge, are topological materials exhibiting anomalous transport properties, including the anomalous Hall effect (AHE), anomalous magneto-optic Kerr effect (MOKE), and anomalous Nernst effect, all driven by nonvanishing Berry curvature. Mn3Ge stands out for its noncollinear AFM structure in the a-b plane, which breaks time-reversal symmetry, resulting in a large Berry curvature. This Berry curvature, arising from broken time-reversal symmetry, acts like an intrinsic magnetic field, leading to real-space effects similar to ferromagnetic (FM) materials. Since neutrons also sense the Berry phase, we propose that small-angle neutron scattering (SANS) of AFM Weyl semimetals, such as Mn3Ge, will show field-dependent patterns akin to those observed in FM systems. This experiment could provide new insights into the interaction between neutrons and Berry phase. Moreover, when a small magnetic field (at least 20 mT) is applied in the x-y crystallographic plane, an imbalance of magnetic domains with specific (net) chirality is created, leading to nonzero Berry curvature and observable effects like AHE and MOKE. We anticipate that the net chirality of magnetic domains can be detected using polarized SANS (SANSPOL), revealing asymmetry in the SANS cross-section when the magnetic field is applied within the x-y plane. This experiment will enhance the understanding of Berry curvature and chiral magnetism in AFM systems.
DOI: 10.5286/isis.e.rb2510659
title: Bragg Edge imaging of strains in aperiodically ordered, SLM manufactured honeycombs

description: Mechanical meta-materials, such as honeycombs and lattice structures have seen an insurgence of interest as a result of the design and manufacturing freedoms now possible due to additive technologies. One specific driver for these topologies is to create structures with low elastic modulus for orthopaedic implant applications. Many designs suffer from anisotropic mechanical performance and as a result are difficult to integrate into components. Here, a new class of mechanical meta-material based on aperiodic tilings are to be studied. Initial findings show unprecedented design flexibility in terms of isotropic mechanical properties for such structures, however the local stress states of these structure are not understood. This proposed experiment will elucidate the local strain state using Bragg edge imaging, to validate a new highly efficient model and to take the structures a step closer to possible adaption into application
DOI: 10.5286/isis.e.rb2510659-1
title: Bragg Edge imaging of strains in aperiodically ordered, SLM manufactured honeycombs

description: Mechanical meta-materials, such as honeycombs and lattice structures have seen an insurgence of interest as a result of the design and manufacturing freedoms now possible due to additive technologies. One specific driver for these topologies is to create structures with low elastic modulus for orthopaedic implant applications. Many designs suffer from anisotropic mechanical performance and as a result are difficult to integrate into components. Here, a new class of mechanical meta-material based on aperiodic tilings are to be studied. Initial findings show unprecedented design flexibility in terms of isotropic mechanical properties for such structures, however the local stress states of these structure are not understood. This proposed experiment will elucidate the local strain state using Bragg edge imaging, to validate a new highly efficient model and to take the structures a step closer to possible adaption into application
DOI: 10.3535/cx9-1nz-se6
title: Ajuga genevensis L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/yll-j47-pds
title: Rorippa sylvestris (L.) Besser

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420024-1
title: Investigate the effective model in a Kitaev candidate material

description: Recently, magnetic systems with significant anisotropic properties have garnered considerable interest. The renowned S = 1/2 Kitaev model proposes a route to achieve the quantum spin liquid ground state and unique anyonic excitations through bond-dependent anisotropy. Thus, studying and realizing this model is important for exploring new quantum phases and advancing quantum computations. Recently, discussions on Kitaev physics have expanded to include the S=1 case, with predictions of reduced isotropic Heisenberg terms and the derivation of Kitaev terms from the strong SOC of ligand ions via super-exchange processes. These proposals potentially enrich the pool of Kitaev material candidates. NiI2, a van der Waals material, is a rare example of an S=1 magnet proposed to host Kitaev physics. Additionally, such systems with noncollinear magnetic structures and potential bond-dependent anisotropy contain rich physics, such as magnon decay and avoided decay due to strong magnon-magnon interactions. Furthermore, type-2 multiferroics near room temperature, along with magnetic control, make NiI2 a promising platform for creating faster and smaller memory devices. Investigations into the magnetic excitations of NiI2 are crucial to resolving these issues. Therefore, INS data is urgently required. We believe that research on NiI2 will significantly advance our understanding of the physics derived from the Kitaev models, particularly those involving higher spins.