cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2510463-1
title: Neutron diffraction study to reveal the novel cryoprotectant mechanism of para-hydroxy benzoic acid and its binding to HosA transcription factor by potential hydronium ions

description: We propose a neutron diffraction study to investigate the role of hydronium ions in the novel cryoprotectant properties of para-hydroxy benzoic acid (PHB), a sparingly water-soluble organic molecule, observed in X-ray crystallography of protein crystals. PHB exhibits remarkable cryoprotective effects in a proprietary water-based solution with negligible amounts of other solvents, suggesting a hydronium-driven mechanism forming water shell networks. Co-crystal X-ray structures of PHB with a pathogenic bacterial transcription factor HosA, supported by molecular dynamics, revealed a water molecule bound to PHB and carried between sites during simulation. After PHB binding to the exact site on HosA, the water molecule, likely a hydronium ion, interacts with four partners, including a repulsive interaction with a positively charged residue. Diffraction studies at I23 (DLS) detected no anomalous signal at the water site, ruling out a metal ion at this position. Simultaneous neutron diffraction of PHB crystals and HosA-PHB co-crystals can confirm the presence of hydronium ions and provide insight into the possible water shell network orchestrated by them. This discovery could enhance cryoprotection strategies in structural biology improving crystal stability for diffraction successes. Moreover, understanding the possible hydronium-based binding mechanism of PHB to HosA, a key protein in bacterial motility, may expedite drug discovery efforts.
DOI: 10.3535/p1m-5t7-125
title: Misodendrum punctulatum Sol. ex G. Forst.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/zp7-64m-zk6
title: Phleum pratense L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420065-1
title: Request for block allocation of QENS beam time to the UK Catalysis Hub

description: The UK Catalysis Hub was launched in April 2013 with EPSRC funding with the aim of first to establish a world-leading, comprehensive and coordinated programme of catalytic science in the UK; secondly to develop new knowledge and promote innovation in and translation of catalytic science and technology; and thirdly to enable the UK to regain and retain its world leading position in catalysis. In addition to standard beam time proposals, the Hub agreed a mode of access with Diamond called Block Allocation Group (BAG), which was originally for XAFS on B18 but has recently expanded to include XPDF on I15-I. The BAG has been highly productive: since the first beam time allocation period, 67 articles have been published, which is an average of &lt;1½ days beam time per paper. We consider that the BAG model that has proved so successful at Diamond can be usefully replicated at ISIS. We are requesting that 3 days per proposal round for 3 years are allocated to an ISIS QENS BAG, as the Hub team has been particularly effective in exploiting QENS in catalytic science to the mutual benefit of both the Hub and ISIS.
DOI: 10.5286/isis.e.rb2500023
title: the structure of 5TiO2-9.5B2O3-28.5NaO2- 57P2O5

description: Titanium alloys and titanium dioxide, products of the titanium metallurgy industry, are widely used in fields like aviation, aerospace, medicine, and more. The 5TiO2-9.5B2O3-28.5Na2O-57P2O5 glass system features a complex structure, offering valuable insights into atomic arrangements and network formation. Key components like TiO2 contribute to high refractive index and photocatalytic properties, B2O3 aids network formation, Na2O reduces melting temperature, and P2O5 enhances structural integrity and flexibility. Neutron diffraction is an ideal technique for exploring the glass's molecular structure, particularly the role of titanium and phosphorus in the network. These measurements are crucial for advancing the understanding and potential applications of this unique glass system.
DOI: 10.21233/n3x21g
title: Keith Bay pollen surface sample dataset

description: Raw data for the Keith Bay 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/a6d-55m-xx6
title: Pseudopanax K. Koch

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/qd1-mzy-m7n
title: Gevuina avellana Molina

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420065
title: Request for block allocation of QENS beam time to the UK Catalysis Hub

description: The UK Catalysis Hub was launched in April 2013 with EPSRC funding with the aim of first to establish a world-leading, comprehensive and coordinated programme of catalytic science in the UK; secondly to develop new knowledge and promote innovation in and translation of catalytic science and technology; and thirdly to enable the UK to regain and retain its world leading position in catalysis. In addition to standard beam time proposals, the Hub agreed a mode of access with Diamond called Block Allocation Group (BAG), which was originally for XAFS on B18 but has recently expanded to include XPDF on I15-I. The BAG has been highly productive: since the first beam time allocation period, 67 articles have been published, which is an average of &lt;1½ days beam time per paper. We consider that the BAG model that has proved so successful at Diamond can be usefully replicated at ISIS. We are requesting that 3 days per proposal round for 3 years are allocated to an ISIS QENS BAG, as the Hub team has been particularly effective in exploiting QENS in catalytic science to the mutual benefit of both the Hub and ISIS.
DOI: 10.5286/isis.e.rb2510511
title: Residual strain and stress measurements of 3D additive manufactured inherently vibration damped titanium structures

description: This proposal aims to investigate the use of laser shock peening (LSP) as an alternative stress relief method for inherently damped titanium structures manufactured by laser powder bed fusion (LPBF). These structures contain encapsulated powder pocket and demonstrate vibration damping properties crucial for improving aeroengine efficiency and longevity. Conventional heat treatments used to relieve residual stress (RS) in LPBF components lead to the internal powder sintering, negating the damping benefits.
This study proposes using neutron beam diffraction to measure RS distribution around the internal powder pockets in samples made from Ti64, comparing as-printed and LSP-treated specimens. The non-destructive nature of the technique offers insight into internal stresses that are otherwise impossible to measure through conventional methods such as the contour method.
This research aims to evaluate the effectiveness of LSP treatment in mitigating tensile RS introduced by LPBF, gain a better understanding of RS patterns around the powder pockets and inform future development and design of similar inherently damped structures.
DOI: 10.5286/isis.e.rb2510511-1
title: Residual strain and stress measurements of 3D additive manufactured inherently vibration damped titanium structures

description: This proposal aims to investigate the use of laser shock peening (LSP) as an alternative stress relief method for inherently damped titanium structures manufactured by laser powder bed fusion (LPBF). These structures contain encapsulated powder pocket and demonstrate vibration damping properties crucial for improving aeroengine efficiency and longevity. Conventional heat treatments used to relieve residual stress (RS) in LPBF components lead to the internal powder sintering, negating the damping benefits.
This study proposes using neutron beam diffraction to measure RS distribution around the internal powder pockets in samples made from Ti64, comparing as-printed and LSP-treated specimens. The non-destructive nature of the technique offers insight into internal stresses that are otherwise impossible to measure through conventional methods such as the contour method.
This research aims to evaluate the effectiveness of LSP treatment in mitigating tensile RS introduced by LPBF, gain a better understanding of RS patterns around the powder pockets and inform future development and design of similar inherently damped structures.
DOI: 10.3535/hrw-3c6-s3x
title: Filipendula ulmaria (L.) Maxim.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/qx8-cad-tne
title: Convolvulus arvensis L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420030
title: Calcium-pillared layered Na(Mn,Fe,Ni)O2 cathode materials for sodium ion batteries

description: Sodium-ion batteries (NIBs) are a more sustainable, cheaper and safer energy alternative to lithium-ion batteries (LIBs). The best performing NIBs contain sodium layered oxide cathode materials. O3 phase materials have Na ions in elongated octahedral environments, which can accommodate large quantities of Na giving high capacities but often poor cycling stability. Fe based layered oxides are desirable due to their availability and inexpensive starting materials. O3 phase materials combining Mn, Fe and Ni in the TM layer are now widely commercialised and show a combination of acceptable capacity and capacity retention, combined with satisfactory working voltage (~3.1V vs. Na+/Na). However, the performance of Fe based layered oxides often suffers from Fe migration to tetrahedral sites in the Na layer and poorly reversible phase transitions caused by TM layer gliding in the highly charged state. We have substituted Ca in the Na layer as a means of mitigating these drawbacks. Divalent calcium is a similar size to sodium and may act as a pillar, thus increasing the interaction between TM layers and Na layers and reducing the extent of layer gliding. The Ca-pillared materials demonstrate better cycling stability and rate performance and also show much less voltage fade. By using a combination of 44Ca isotopic enrichment of as-prepared materials and varying the transition metal ratios (cycled materials) we aim to unravel the origins of this performance enhancement using Polaris.
DOI: 10.5286/isis.e.rb2420030-1
title: Calcium-pillared layered Na(Mn,Fe,Ni)O2 cathode materials for sodium ion batteries

description: Sodium-ion batteries (NIBs) are a more sustainable, cheaper and safer energy alternative to lithium-ion batteries (LIBs). The best performing NIBs contain sodium layered oxide cathode materials. O3 phase materials have Na ions in elongated octahedral environments, which can accommodate large quantities of Na giving high capacities but often poor cycling stability. Fe based layered oxides are desirable due to their availability and inexpensive starting materials. O3 phase materials combining Mn, Fe and Ni in the TM layer are now widely commercialised and show a combination of acceptable capacity and capacity retention, combined with satisfactory working voltage (~3.1V vs. Na+/Na). However, the performance of Fe based layered oxides often suffers from Fe migration to tetrahedral sites in the Na layer and poorly reversible phase transitions caused by TM layer gliding in the highly charged state. We have substituted Ca in the Na layer as a means of mitigating these drawbacks. Divalent calcium is a similar size to sodium and may act as a pillar, thus increasing the interaction between TM layers and Na layers and reducing the extent of layer gliding. The Ca-pillared materials demonstrate better cycling stability and rate performance and also show much less voltage fade. By using a combination of 44Ca isotopic enrichment of as-prepared materials and varying the transition metal ratios (cycled materials) we aim to unravel the origins of this performance enhancement using Polaris.
DOI: 10.5286/isis.e.rb2510487-1
title: µSR investigations of spin-dynamics and magnetism in Triple Perovskites Ba3MRuIrO9 (M = Mg, Na, Zn, Ni)

description: 6H-perovskites with formula Ba3MAA´O9, which form in triple perovskite P63/mmc structure, display interesting magnetic properties on account of large spin-orbit coupling because of the shorter A-A´ distance in this structure. Among these the Ba3MgRuIrO9, Ba3NiRuIrO9, Ba3ZnRuIrO9 and Ba3NaRuIrO9 with mixed 4d (Ru) and 5d (Ir) moments present an interesting magnetic behavior as a result of competing localized and itinerant magnetism. The magnetic susceptibility measurements show a magnetic transition of complex nature near 17 K in Ba3MgRuIrO9, near 88 K in Ba3NaRuIrO9, near 60 K in Ba3NiRuIrO9 and near 75 K in Ba3ZnRuIrO9 with large splitting between ZFC and FC susceptibility. The magnetic measurements show the presence of short-range ferromagnetic and long-range antiferromagnetic correlations in all these compounds and have been suggested to show spin-liquid-like behaviour. Further investigations using the muon spin relaxation (µSR) measurements would be very informative to understand the magnetism and spin-dynamics in Ba3MRuIrO9 (M = Mg, Na, Zn, Ni). We therefore propose to carry out µSR measurements on these compounds using EMU.
DOI: 10.3535/fb1-hp6-qnh
title: Hydrangea Gronov. ex L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2410387
title: Determination of the magnetic structure of TbCu2

description: Recently, we have discovered a long-range magnetic structure with a periodicity of 5.5 nm in TbCu2 with remarkable robustness against strain and size reduction . This long-range magnetic modulation was not present in the NdTbCu2 compound. In short, we believe that the series of RCu2 will be a phenomenal playground to explore the formation of the magnetic superstructures with the potential to pave the way for further studies.
We wish to perform single crystal diffraction in order to resolve the real magnetic structure of TbCu2.The Bragg peak appears at Q=0.1 Å-1, perfectly suited for SANS
DOI: 10.5286/isis.e.rb2410387-4
title: Determination of the magnetic structure of TbCu2

description: Recently, we have discovered a long-range magnetic structure with a periodicity of 5.5 nm in TbCu2 with remarkable robustness against strain and size reduction . This long-range magnetic modulation was not present in the NdTbCu2 compound. In short, we believe that the series of RCu2 will be a phenomenal playground to explore the formation of the magnetic superstructures with the potential to pave the way for further studies.
We wish to perform single crystal diffraction in order to resolve the real magnetic structure of TbCu2.The Bragg peak appears at Q=0.1 Å-1, perfectly suited for SANS
DOI: 10.5286/isis.e.rb2510487
title: µSR investigations of spin-dynamics and magnetism in Triple Perovskites Ba3MRuIrO9 (M = Mg, Na, Zn, Ni)

description: 6H-perovskites with formula Ba3MAA´O9, which form in triple perovskite P63/mmc structure, display interesting magnetic properties on account of large spin-orbit coupling because of the shorter A-A´ distance in this structure. Among these the Ba3MgRuIrO9, Ba3NiRuIrO9, Ba3ZnRuIrO9 and Ba3NaRuIrO9 with mixed 4d (Ru) and 5d (Ir) moments present an interesting magnetic behavior as a result of competing localized and itinerant magnetism. The magnetic susceptibility measurements show a magnetic transition of complex nature near 17 K in Ba3MgRuIrO9, near 88 K in Ba3NaRuIrO9, near 60 K in Ba3NiRuIrO9 and near 75 K in Ba3ZnRuIrO9 with large splitting between ZFC and FC susceptibility. The magnetic measurements show the presence of short-range ferromagnetic and long-range antiferromagnetic correlations in all these compounds and have been suggested to show spin-liquid-like behaviour. Further investigations using the muon spin relaxation (µSR) measurements would be very informative to understand the magnetism and spin-dynamics in Ba3MRuIrO9 (M = Mg, Na, Zn, Ni). We therefore propose to carry out µSR measurements on these compounds using EMU.
DOI: 10.3535/mqz-69x-3wh
title: Hydrangea serratifolia (Hook. & Arn.) F. Phil.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/q3w-90p-4kl
title: Lysimachia Tourn. ex L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2410486-1
title: Spin dynamics in the U(1) Dirac quantum spin liquid YbZn2GaO5

description: The newly-discovered related material YbZn2GaO5 hosts an ideal triangular lattice of spin-1/2 moments but crucially has no inherent chemical disorder. Neutron scattering data indicate that it may host a U(1) Dirac quantum spin liquid ground state. The first goal of the experiment is to search for any ordered phase down to very low temperature; the second goal is to use longitudinal field measurements to extract the spin correlations and compare against theoretical models of spin diffusion.
DOI: 10.5286/isis.e.rb2420388
title: Temperature Effects upon Monoclonal Antibody Adsorption at PDMS/Water Interface Studied by Neutron Reflection

description: In our previous studies, we have dynamically traced the adsorption of a mAb coded as COE-3 upon different temperatures using Spectroscopic Ellipsometer (SE). However, SE cannot tell us the detailed nanostructure of the adsorbed COE-3 layer. Neutron Reflection is about the only technique that can reveal the finer structure of the adsorbed layer. When combined with deuterium labelling, the orientation of COE-3 as long as its vertical arrangement at varied temperatures can be readily revealed. This study thus can give us the insight view of how protein drugs response to temperature change.
DOI: 10.5286/isis.e.rb2420388-1
title: Temperature Effects upon Monoclonal Antibody Adsorption at PDMS/Water Interface Studied by Neutron Reflection

description: In our previous studies, we have dynamically traced the adsorption of a mAb coded as COE-3 upon different temperatures using Spectroscopic Ellipsometer (SE). However, SE cannot tell us the detailed nanostructure of the adsorbed COE-3 layer. Neutron Reflection is about the only technique that can reveal the finer structure of the adsorbed layer. When combined with deuterium labelling, the orientation of COE-3 as long as its vertical arrangement at varied temperatures can be readily revealed. This study thus can give us the insight view of how protein drugs response to temperature change.
DOI: 10.34816/ifao.archives.232931
title: SAQQARA_nb_1994_05987

description: Référence : nb_1994_05987<br />Site : Saqqara<br />Secteur : Mastaba de Ti<br />Type : photographie<br />
DOI: 10.3535/2ez-90m-5se
title: Phalaris arundinacea L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/8t0-a4y-vqe
title: Centaurea soskae Hayek ex Kosanin

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2410486
title: Spin dynamics in the U(1) Dirac quantum spin liquid YbZn2GaO5

description: The newly-discovered related material YbZn2GaO5 hosts an ideal triangular lattice of spin-1/2 moments but crucially has no inherent chemical disorder. Neutron scattering data indicate that it may host a U(1) Dirac quantum spin liquid ground state. The first goal of the experiment is to search for any ordered phase down to very low temperature; the second goal is to use longitudinal field measurements to extract the spin correlations and compare against theoretical models of spin diffusion.
DOI: 10.5286/isis.e.rb2420460
title: Temperature Dependent Magnetic Structures in Fe/Gd Films

description: Chiral magnetic phases are of significant interest due to their potential low energy, nonvolatile applications in spintronic devices. The proposed system, Fe/Gd multilayers, hosts magnetic, labyrinth / stripe domain and skyrmion chiral phases, and has been characterized by many techniques, including small angle neutron diffraction (SANS). In Fe/Gd multilayers, the stability of the chiral phases is a result of competing dipolar fields and exchange energy, producing an equal population of chiral spin textures with opposite helicity. By introducing Pt/ Ir heavy metals (HMs) into the structure, an additional energy from the interfacial Dzyaloshinkii-Moriya Interaction (DMI) can be introduced, leading to a preferential chirality in the spin textures. Here, we propose using polarized SANS to explore the net chirality through the volume of Fe/Gd multilayers with HMs in labyrinth domain states, which is expected to lead to intensity asymmetry in the resulting Bragg peaks. Preliminary Lorentz microscopy results provide evidence of this preferred chirality and that at temperatures below 180 K, more complex chiral phases exist. Additionally, exploration of the magnetic field (H) - temperature (T) phase space is proposed, which will be compared to Fe/Gd with no HMs. The process of annihilating domains is expected to show a strong dependence on the net chirality of the domain walls, and H-T phase space analyswill help build an understanding of how the DMI contributes to magnetic reversal.
DOI: 10.5286/isis.e.rb2420460-1
title: Temperature Dependent Magnetic Structures in Fe/Gd Films

description: Chiral magnetic phases are of significant interest due to their potential low energy, nonvolatile applications in spintronic devices. The proposed system, Fe/Gd multilayers, hosts magnetic, labyrinth / stripe domain and skyrmion chiral phases, and has been characterized by many techniques, including small angle neutron diffraction (SANS). In Fe/Gd multilayers, the stability of the chiral phases is a result of competing dipolar fields and exchange energy, producing an equal population of chiral spin textures with opposite helicity. By introducing Pt/ Ir heavy metals (HMs) into the structure, an additional energy from the interfacial Dzyaloshinkii-Moriya Interaction (DMI) can be introduced, leading to a preferential chirality in the spin textures. Here, we propose using polarized SANS to explore the net chirality through the volume of Fe/Gd multilayers with HMs in labyrinth domain states, which is expected to lead to intensity asymmetry in the resulting Bragg peaks. Preliminary Lorentz microscopy results provide evidence of this preferred chirality and that at temperatures below 180 K, more complex chiral phases exist. Additionally, exploration of the magnetic field (H) - temperature (T) phase space is proposed, which will be compared to Fe/Gd with no HMs. The process of annihilating domains is expected to show a strong dependence on the net chirality of the domain walls, and H-T phase space analyswill help build an understanding of how the DMI contributes to magnetic reversal.
DOI: 10.3535/84b-pnn-rz4
title: Ranunculus repens L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/9zv-3eg-cad
title: Ranunculus gracilis E. D. Clarke

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