cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2420163
title: Investigating S-S bond formation during S2- oxidation in Li-rich sulfide battery materials using Inelastic Neutron Scattering

description: Layered lithium transition metal oxides continue to be the dominant cathode materials for rechargeable Li-ion batteries. However, these materials suffer from practical issues such as voltage hysteresis and capacity fade over cycling due to the formation of O2 molecules both evolved at the surface and trapped within the bulk. Replacing the oxide ions (O2-) with sulfide ions (S2-) to make Li-rich sulfides offers a promising route to mitigate these undesired anionic redox behaviours and opens up a whole new chemical space to discover high energy density cathodes. However, the fundamental mechanism of S-redox remains poorly understood. The nature of the oxidized sulfur species formed as S2- is oxidised during S-redox needs to be properly understood if we are to fully exploit the potential of anionic redox in next generation high energy density batteries. One of the main hypothesis in the field proposed that (S–S)n- dimers (where 0 &lt; n &lt; 4) are the sulfur oxidized species formed when these materials are charged to 3V, but the precise nature of the S-S bonding is not known. We propose to measure the vibrational properties of the S-S bond directly using Inelastic Neutron Scattering (INS) to conclusively determine the bond order in two battery cathodes, namely Li1.2Ti0.8S2 and Li2FeS2.
DOI: 10.5286/isis.e.rb2420434-1
title: The temperature-dependent structure of glass-forming poly and oligo(methyl acrylate)

description: Glassy polymers are important in applications ranging from structural (medical implants, additive manufacturing), to optical components, coatings, or membranes for controlled ion or gas transport. However, the fundamental mechanisms behind glass formation are not well understood, and chain connectivity and flexibility makes glass-formation in polymers particularly complex. The chain-length plays an important role in polymer structure and dynamics and the glass-transition behaviour can be divided into three main regimes: (I) a short-chain regime, (II) an intermediate (~2-10 Kuhn steps), and (III) a long-chain regime where the dynamics are chain-length independent. These regimes show clear structural and dynamic signatures, but the detailed behaviour within these three regimes are not well understood. To address this, we here propose to use neutron diffraction at NIMROD to determine the temperature-dependent structural evolution, in terms of the position and width of the structure factor contributions for a model polymer: poly(methyl acrylate) (PMA). PMA is identified as an ideal model polymer for this investigation due to its: (i) clear regime behaviour, (ii) well-controlled synthesis, (iii) suitability for complementary experimental and computational studies. The analysis of the diffraction data will be supported by MD simulations, and the diffraction data will form an essential basis for future QENS investigations of the dynamics in PMA.
DOI: 10.3535/c5n-t95-mkl
title: Plantae

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/kcj-263-jw1
title: Luzuriaga radicans Ruiz & Pav.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310671
title: Temperature dependent structure of molten borates: application to sealing glass compositions

description: We propose to measure the structure of barium borate and borosilicate glasses and melts in order to further develop and extend the applicability of our structure-property models in this commercially important class of materials. The proposed compositions are simplified sealing glasses, and will be studied over their expected operating temperature ranges in solid oxide fuel cells, and beyond. The data are expected to yield enthalpy and entropy changes for the sp3-sp2 boron isomerization reaction, for comparison to existing results for lithium and sodium borates. Of interest are the extent to which the presence of barium as modifier cation, and silica as an additional network former affect the temperature dependence of the sp3 boron fraction (N4), which is a crucial structural parameter in governing many important physical properties.
DOI: 10.5286/isis.e.rb2310671-2
title: Temperature dependent structure of molten borates: application to sealing glass compositions
DOI: 10.5286/isis.e.rb2420434
title: The temperature-dependent structure of glass-forming poly and oligo(methyl acrylate)

description: Glassy polymers are important in applications ranging from structural (medical implants, additive manufacturing), to optical components, coatings, or membranes for controlled ion or gas transport. However, the fundamental mechanisms behind glass formation are not well understood, and chain connectivity and flexibility makes glass-formation in polymers particularly complex. The chain-length plays an important role in polymer structure and dynamics and the glass-transition behaviour can be divided into three main regimes: (I) a short-chain regime, (II) an intermediate (~2-10 Kuhn steps), and (III) a long-chain regime where the dynamics are chain-length independent. These regimes show clear structural and dynamic signatures, but the detailed behaviour within these three regimes are not well understood. To address this, we here propose to use neutron diffraction at NIMROD to determine the temperature-dependent structural evolution, in terms of the position and width of the structure factor contributions for a model polymer: poly(methyl acrylate) (PMA). PMA is identified as an ideal model polymer for this investigation due to its: (i) clear regime behaviour, (ii) well-controlled synthesis, (iii) suitability for complementary experimental and computational studies. The analysis of the diffraction data will be supported by MD simulations, and the diffraction data will form an essential basis for future QENS investigations of the dynamics in PMA.
DOI: 10.34816/ifao.archives.232884
title: SAQQARA_nb_1994_03363

description: Référence : nb_1994_03363<br />Site : Saqqara<br />Secteur : Mastaba de Ti<br />Type : photographie<br />
DOI: 10.3535/5ng-xwx-gn7
title: Croton monanthogynus Michx.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/zfc-96d-bcd
title: Desmodium paniculatum (L.) DC.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420083-1
title: Active-Targeted Dendritic Systems for Cancer Therapy – A SANS Study to Assess Nanoparticle Size and Distribution in Biorelevant Media

description: New chemotherapeutic drugs are increasingly making use of nanoscale architectures and active targeting approaches to minimise side effects while increasing efficacy. One such approach is the use of dendrimers, highly defined polymeric systems, which allow surface functionality to be tuned, with, for example targeting ligands, such as peptides. However systematic studies on the effect these ligands play on structure and binding are lacking. This work aims to use small angle neutron scattering (SANS) to explore how the number and size of the targeting ligands, and associated dendrimer-peptide linker, affect the size (Rg) and size distribution (PDI) of the peptide-dendrimer conjugated nanoparticles. Both of these effects will be assessed in two different biorelevant media, which simulate the conditions associated with both intravenous and oral dosage routes, to help direct future formulation decisions.
DOI: 10.5286/isis.e.rb2420427
title: Unveiling the structure-function relationships of ionomer for water electrolysis by neutron reflectometry

description: Hydrogen, recognized as one of the most promising, exceptionally efficient, and environmentally friendly clean energy resources, plays a crucial role in shaping the future of sustainable energy. However, traditional water splitting technologies are not yet cost effective. In recent years, one of the most encouraging approaches to produce clean hydrogen is low temperature electrolysis using single-ion-conducting polymers (ionomers), which provides the best opportunity for dynamic and high-current operation and offers system-efficiency gains via differential pressure operation.[1-3] Nevertheless, a lack of holistic understanding of the ionomer interfacial phenomena (e.g., interfacial molecular structure change, critical thickness for electrochemical performance) hinders current progress in this technology.[4] Thus, our proposal is targeted to address this issue by means of fundamentally investigating the complex ionomer interaction with catalyst, its structuration at the catalysts surface, in the typical operation conditions of water electrolyzer. A deep understanding from the atomic and macroscopic level could allow the rational design of the materials, assemblies, and operating conditions for improving the efficiency, durability, and cost effectiveness of water electrolysis.
DOI: 10.5286/isis.e.rb2420427-1
title: Unveiling the structure-function relationships of ionomer for water electrolysis by neutron reflectometry

description: Hydrogen, recognized as one of the most promising, exceptionally efficient, and environmentally friendly clean energy resources, plays a crucial role in shaping the future of sustainable energy. However, traditional water splitting technologies are not yet cost effective. In recent years, one of the most encouraging approaches to produce clean hydrogen is low temperature electrolysis using single-ion-conducting polymers (ionomers), which provides the best opportunity for dynamic and high-current operation and offers system-efficiency gains via differential pressure operation.[1-3] Nevertheless, a lack of holistic understanding of the ionomer interfacial phenomena (e.g., interfacial molecular structure change, critical thickness for electrochemical performance) hinders current progress in this technology.[4] Thus, our proposal is targeted to address this issue by means of fundamentally investigating the complex ionomer interaction with catalyst, its structuration at the catalysts surface, in the typical operation conditions of water electrolyzer. A deep understanding from the atomic and macroscopic level could allow the rational design of the materials, assemblies, and operating conditions for improving the efficiency, durability, and cost effectiveness of water electrolysis.
DOI: 10.21233/n3g21f
title: Sand pollen surface sample dataset

description: Raw data for the Sand pollen surface sample dataset submitted to the Neotoma Paleoecology Database. Data is available through the landing page in JSON format. The landing page referenced by the DOI also contains links to publications and a map-based viewer for the dataset. The Neotoma Paleoecology Database maintains a homepage at https://www.neotomadb.org.
DOI: 10.3535/2d5-ymf-76n
title: Philesia magellanica J.F.Gmel.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/q4l-cs0-dpb
title: Myrceugenia O. Berg

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2220007
title: Crystal structures and phase transitions in the C3Hx hydrocarbons
DOI: 10.5286/isis.e.rb2220007-1
title: Crystal structures and phase transitions in the C3Hx hydrocarbons
DOI: 10.5286/isis.e.rb2420083
title: Active-Targeted Dendritic Systems for Cancer Therapy – A SANS Study to Assess Nanoparticle Size and Distribution in Biorelevant Media

description: New chemotherapeutic drugs are increasingly making use of nanoscale architectures and active targeting approaches to minimise side effects while increasing efficacy. One such approach is the use of dendrimers, highly defined polymeric systems, which allow surface functionality to be tuned, with, for example targeting ligands, such as peptides. However systematic studies on the effect these ligands play on structure and binding are lacking. This work aims to use small angle neutron scattering (SANS) to explore how the number and size of the targeting ligands, and associated dendrimer-peptide linker, affect the size (Rg) and size distribution (PDI) of the peptide-dendrimer conjugated nanoparticles. Both of these effects will be assessed in two different biorelevant media, which simulate the conditions associated with both intravenous and oral dosage routes, to help direct future formulation decisions.
DOI: 10.34816/ifao.archives.232885
title: SAQQARA_nb_1994_03365

description: Référence : nb_1994_03365<br />Site : Saqqara<br />Secteur : Mastaba de Ti<br />Type : photographie<br />
DOI: 10.3535/l40-gkx-faw
title: Grevillea robusta A. Cunn. ex R. Br.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/zzq-44m-fxz
title: Luzuriaga polyphylla (Hook.f.) J.F.Macbr.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2410146
title: Investigating of Yb magnetic ordering and magnetization reversal phenomenon in magnetically compensated YbCrO3

description: The proposed work aims to investigate the exact nature of Yb magnetic ordering and the microscopic cause of the magnetization reversal phenomenon in the YbCrO3 compound by performing the neutron diffraction experiments at various temperatures (1.5-300 K) using a high-intensity and high-resolution WISH diffractometer. Reported neutron diffraction studies show the Yb magnetic ordering at the higher temperature of 120 K (magnetic ordering temperature), which is not expected, as rare-earth orders at low temperatures. The correlation of Yb ordering with the magnetization reversal phenomenon has also not been understood so far. The outcome of this study will shed light on the exact magnetic structure, and will provide the microscopic understanding of the magnetization reversal phenomenon in the YbCrO3 compound.
DOI: 10.5286/isis.e.rb2410146-1
title: Investigating of Yb magnetic ordering and magnetization reversal phenomenon in magnetically compensated YbCrO3

description: The proposed work aims to investigate the exact nature of Yb magnetic ordering and the microscopic cause of the magnetization reversal phenomenon in the YbCrO3 compound by performing the neutron diffraction experiments at various temperatures (1.5-300 K) using a high-intensity and high-resolution WISH diffractometer. Reported neutron diffraction studies show the Yb magnetic ordering at the higher temperature of 120 K (magnetic ordering temperature), which is not expected, as rare-earth orders at low temperatures. The correlation of Yb ordering with the magnetization reversal phenomenon has also not been understood so far. The outcome of this study will shed light on the exact magnetic structure, and will provide the microscopic understanding of the magnetization reversal phenomenon in the YbCrO3 compound.
DOI: 10.5286/isis.e.rb2420509-1
title: Magnetic structure of the layered quasi-two-dimensional magnet NdSb2

description: The RSb2 (R = La-Nd, Sm) series consist of a layered, quasi-two-dimensional crystal structure, and show unusual behaviours such as heavy fermion superconductivity with a very large upper critical field in CeSb2, and the interplay of superconductivity, charge density wave order and band topology in LaSb2. NdSb2 is reported to be a high-mobility low-dimensional magnet with highly quasi-2D electronic and magnetic properties, and is proposed to be a candidate for high performance polarized photodetectors. Measurements of an anomalous Hall effect point to a 2D non-collinear spin arrangement in NdSb2, but direct probes of the magnetic structure are not reported. Here we propose to determine the magnetic structure of NdSb2 by performing neutron diffraction measurements of single crystals using SXD. These results will enable us to gain a microscopic understanding of the low dimensional magnetism of NdSb2, which may be important both for future device applications, and for revealing the mechanisms of diverse unusual magnetic properties in the RSb2 series including the anomalous Hall effect.
DOI: 10.3535/d46-8mr-ev0
title: Stachys truncata Kunze ex Benth.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/z8n-hzx-syp
title: Tapeinia pumila (G.Forst.) Baill.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2410579
title: Revealing relationship among microstructure, SFE, and mechanical performance of additive manufactured 316L stainless steels

description: We propose to perform in situ tensile tests and neutron diffraction on 316L steels after different heat treatment, aiming at providing a well-rounded understanding of the relationship among microstructure, strengthening mechanisms, SFE and corresponding mechanical behaviors.
DOI: 10.5286/isis.e.rb2410579-1
title: Revealing relationship among microstructure, SFE, and mechanical performance of additive manufactured 316L stainless steels

description: We propose to perform in situ tensile tests and neutron diffraction on 316L steels after different heat treatment, aiming at providing a well-rounded understanding of the relationship among microstructure, strengthening mechanisms, SFE and corresponding mechanical behaviors.
DOI: 10.5286/isis.e.rb2420509
title: Magnetic structure of the layered quasi-two-dimensional magnet NdSb2

description: The RSb2 (R = La-Nd, Sm) series consist of a layered, quasi-two-dimensional crystal structure, and show unusual behaviours such as heavy fermion superconductivity with a very large upper critical field in CeSb2, and the interplay of superconductivity, charge density wave order and band topology in LaSb2. NdSb2 is reported to be a high-mobility low-dimensional magnet with highly quasi-2D electronic and magnetic properties, and is proposed to be a candidate for high performance polarized photodetectors. Measurements of an anomalous Hall effect point to a 2D non-collinear spin arrangement in NdSb2, but direct probes of the magnetic structure are not reported. Here we propose to determine the magnetic structure of NdSb2 by performing neutron diffraction measurements of single crystals using SXD. These results will enable us to gain a microscopic understanding of the low dimensional magnetism of NdSb2, which may be important both for future device applications, and for revealing the mechanisms of diverse unusual magnetic properties in the RSb2 series including the anomalous Hall effect.
DOI: 10.34816/ifao.archives.232886
title: SAQQARA_nb_1994_03366

description: Référence : nb_1994_03366<br />Site : Saqqara<br />Secteur : Mastaba de Ti<br />Type : photographie<br />
DOI: 10.3535/116-mzh-bz3
title: Gamochaeta purpurea (L.) Cabrera

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/nep-wzz-gnf
title: Escallonia rosea Griseb.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310248-1
title: Diffusion and Lattice Dynamics in Disordered Li Argyrodites

description: Lithium argyrodites Li6PS5X (X=Cl, Br) have been demonstrated as promising solid-state electrolytes (SSEs) for next-generation batteries owing to their high ionic conductivity. Yet, the key atomistic processes enabling their fast ionic diffusion remain poorly known. It is believed the X/S site disorder plays an important role in Li diffusion. However, this explanation ignores the correlated dynamics between Li diffusion and host lattice, which we have recently uncovered its importance. Specifically, based on inelastic neutron scattering and quasi-elastic neutron scattering measurements on Li6PS5Cl, supplemented with AIMD and machine-learning accelerated MD simulations, we have gained important insights into the coupling of fast ion diffusion with anharmonic framework phonons.

Here, we propose to study the lattice dynamics and ion diffusion on Li6PS5Br with different degrees of S/Br disorder by QENS (and INS). By this systematic study, we will separate effects of structural disorder vs framework vibrations on ionic conductivity, and also get a better understanding of the correlation between phonon dynamics and diffusion behavior in SSEs upon structural changes. This project will refine our understanding of the correlation between phonon dynamics and Li diffusion, building on top of our previous findings, and potentially provide an important insight into how to further increase ion diffusion in SSEs via phonon-engineering.
DOI: 10.5286/isis.e.rb2410666
title: muSR Study on the Spin Dynamics of Hole-doped Organic Metal kappa-(ET)4Hg3-dCl8, d=22%

description: The hole-doped organic metal kappa-(ET)4Hg3-dX8; X = Br, Cl are the exceptional carrier-doped metal among half-filled organics, besides ET dimers (S=½) tend to arrange triangular lattice. The k-HgBr compound undergoes a superconductor while the k-HgCl compound transitions to the insulator and becomes a superconductor under pressure. k-HgBr is proposed as a doped quantum spin liquid (QSL) from its spin susceptibility. Whereas the lattice of k-HgCl is less triangular from ZF-muSR we found a plateau and broad peak at 0.1 K in the temperature dependence of muon relaxation rate. The LF scan at several temperatures down to 0.3 K distinguished the behavior at low- and high-temperature regions just at the plateau around 6.5 K. The plateau itself coincides with the metal-insulator transition. Finer LF-scan below 6.5 K down to the base-temperature of the DR fridge will finalize the characterization of the ground state and spin dynamics of k-HgCl which we proposed involving a quantum critical metal at a higher temperature with charge fluctuations and quantum spin liquid.
DOI: 10.5286/isis.e.rb2410666-1
title: muSR Study on the Spin Dynamics of Hole-doped Organic Metal kappa-(ET)4Hg3-dCl8, d=22%

description: The hole-doped organic metal kappa-(ET)4Hg3-dX8; X = Br, Cl are the exceptional carrier-doped metal among half-filled organics, besides ET dimers (S=½) tend to arrange triangular lattice. The k-HgBr compound undergoes a superconductor while the k-HgCl compound transitions to the insulator and becomes a superconductor under pressure. k-HgBr is proposed as a doped quantum spin liquid (QSL) from its spin susceptibility. Whereas the lattice of k-HgCl is less triangular from ZF-muSR we found a plateau and broad peak at 0.1 K in the temperature dependence of muon relaxation rate. The LF scan at several temperatures down to 0.3 K distinguished the behavior at low- and high-temperature regions just at the plateau around 6.5 K. The plateau itself coincides with the metal-insulator transition. Finer LF-scan below 6.5 K down to the base-temperature of the DR fridge will finalize the characterization of the ground state and spin dynamics of k-HgCl which we proposed involving a quantum critical metal at a higher temperature with charge fluctuations and quantum spin liquid.
DOI: 10.34816/ifao.archives.232887
title: SAQQARA_nb_1994_03367

description: Référence : nb_1994_03367<br />Site : Saqqara<br />Secteur : Mastaba de Ti<br />Type : photographie<br />
DOI: 10.3535/ft1-sz8-8yt
title: Dysopsis glechomoides (A.Rich.) Müll.Arg.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.