cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2420387-1
title: Understanding temperature-pressure dependence of molecular dynamics influencing thermal hysteresis in barocaloric plastic crystal composites

description: Plastic crystals (PCs) are emerging as highly promising phase change materials for applications in solid-state energy storage and barocaloric heating & cooling technologies. This is attributed to their pressure-driven solid-solid first order phase transitions (FOPT), characterized by significant entropy changes associated with molecular rotations. However, notable drawbacks associated with these materials include low thermal conductivity and significant thermal hysteresis. We have recently demonstrated that the thermal hysteresis of the plastic crystal neopentyl glycol (NPG) can be reduced to varying degrees by forming composites with inorganic inclusions. Our prior quasielastic neutron scattering (QENS) experiments have been essential in determining that inclusions play a pivotal role in altering molecular reorientations approaching phase transitions in NPG composites, leading to a notable reduction in thermal hysteresis. Here we propose to explore the effect of both the inclusion type and hydrostatic pressure on the molecular dynamics in NPG composites. The results will provide a more complete picture of the physical processes underlying thermal hysteresis in BC PCs, representing a crucial step towards the systematic design of novel barocaloric materials with practical applications in advancing solid-state heating & cooling technologies.
DOI: 10.5286/isis.e.rb2455025-2
title: Airbus DELTA
DOI: 10.3535/e3g-d52-lrg
title: Laurelia sempervirens (Ruiz & Pav.) Tul.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420234-1
title: Unveiling the mechanism of proton transfer in H2O-loaded zeolites

description: The transition to more eco-friendly biomass feedstocks, which are rich in H2O compared to fossil feedstocks, necessitates the
development of a detailed atomic-level understanding of H2O-loaded zeolites to understand the amount and type of protonated H2O
cluster and create new and improved catalysts. This proposal aims to comprehend the mechanism of protonation in H2O-loaded zeolites
by studying two distinct zeolites (RHO and CHA) with distinct Si/Al ratios and H2O-loading using inelastic neutron spectroscopy (INS).
Reactive machine learning potentials (MLP) enable long molecular dynamics simulations, inaccessible with conventional ab initio
methods, and allow modelling of the behaviour of zeolites at the experimental conditions. INS data will be compared with results from
the vibrational density of states, derived from MLP-based trajectories, and with complementary experimental methods, such as 1H NMR.
In an attempt to provide an atomic-level description of how the Al and H2O content, pore size, and shape influence the amount and type
species formed, namely H-bonded and protonated H(H2O)n+ (n&gt;1), and identify the mechanism of proton transfer between Brønsted acid
sites and water.
DOI: 10.5286/isis.e.rb2420387
title: Understanding temperature-pressure dependence of molecular dynamics influencing thermal hysteresis in barocaloric plastic crystal composites

description: Plastic crystals (PCs) are emerging as highly promising phase change materials for applications in solid-state energy storage and barocaloric heating & cooling technologies. This is attributed to their pressure-driven solid-solid first order phase transitions (FOPT), characterized by significant entropy changes associated with molecular rotations. However, notable drawbacks associated with these materials include low thermal conductivity and significant thermal hysteresis. We have recently demonstrated that the thermal hysteresis of the plastic crystal neopentyl glycol (NPG) can be reduced to varying degrees by forming composites with inorganic inclusions. Our prior quasielastic neutron scattering (QENS) experiments have been essential in determining that inclusions play a pivotal role in altering molecular reorientations approaching phase transitions in NPG composites, leading to a notable reduction in thermal hysteresis. Here we propose to explore the effect of both the inclusion type and hydrostatic pressure on the molecular dynamics in NPG composites. The results will provide a more complete picture of the physical processes underlying thermal hysteresis in BC PCs, representing a crucial step towards the systematic design of novel barocaloric materials with practical applications in advancing solid-state heating & cooling technologies.
DOI: 10.34816/ifao.archives.232927
title: SAQQARA_nb_1994_05982

description: Référence : nb_1994_05982<br />Site : Saqqara<br />Secteur : Mastaba de Ti<br />Type : photographie<br />
DOI: 10.3535/v1s-tf9-hn0
title: Tepualia stipularis (Hook. fil.) Griseb.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/wpx-req-5fn
title: Lomatia hirsuta (Lam.) Diels

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420234
title: Unveiling the mechanism of proton transfer in H2O-loaded zeolites

description: The transition to more eco-friendly biomass feedstocks, which are rich in H2O compared to fossil feedstocks, necessitates the
development of a detailed atomic-level understanding of H2O-loaded zeolites to understand the amount and type of protonated H2O
cluster and create new and improved catalysts. This proposal aims to comprehend the mechanism of protonation in H2O-loaded zeolites
by studying two distinct zeolites (RHO and CHA) with distinct Si/Al ratios and H2O-loading using inelastic neutron spectroscopy (INS).
Reactive machine learning potentials (MLP) enable long molecular dynamics simulations, inaccessible with conventional ab initio
methods, and allow modelling of the behaviour of zeolites at the experimental conditions. INS data will be compared with results from
the vibrational density of states, derived from MLP-based trajectories, and with complementary experimental methods, such as 1H NMR.
In an attempt to provide an atomic-level description of how the Al and H2O content, pore size, and shape influence the amount and type
species formed, namely H-bonded and protonated H(H2O)n+ (n&gt;1), and identify the mechanism of proton transfer between Brønsted acid
sites and water.
DOI: 10.5286/isis.e.rb2420374
title: Lithium Environments in Lithium-rich Borogermanate Glasses and Binary Precursor Glasses

description: Previously, our exploration of the Li+ environment in oxide glasses employed the null isotope method on Li2O-TeO2 glasses and revealed variations in Li-O distances depending on composition. Specifically, in compositions with lower Li2O content, we observed two distinct Li-O peaks at 1.99 and 2.11 Å. The shorter peak corresponds to 4-coordinated Li, while the longer peak resembles the Li configuration found in its crystalline counterpart, high-temperature β-Li2Te2O5. We then studied the more complex xLi2O-yBO1.5-(100-x-y)GeO2 system (x, y = 10, 20, 30) and identified two distinct Li-O peaks at 1.75 and 1.99 Å. The 1.75 Å peak is notably shorter than the typical 4-coordinated Li. We conjectured that these differing distances could be linked to the borate and germanate networks. To validate and expand upon these findings, we wish to extend our investigation into Li2O-BO1.5-GeO2 with higher Li2O content (40 mol%) and to also explore the Li environments within the precursor binary systems Li2O-B2O3 and Li2O-GeO2 at the same Li2O compositions. This comprehensive approach will enhance our understanding of how Li+ coordinates with its neighbouring atoms and establish correlations between its structural configuration and mobility, thereby providing valuable insights for the development of lithium-based solid-state batteries. We will also consider the factors which constrain the resolution of this technique.
DOI: 10.5286/isis.e.rb2420374-1
title: Lithium Environments in Lithium-rich Borogermanate Glasses and Binary Precursor Glasses

description: Previously, our exploration of the Li+ environment in oxide glasses employed the null isotope method on Li2O-TeO2 glasses and revealed variations in Li-O distances depending on composition. Specifically, in compositions with lower Li2O content, we observed two distinct Li-O peaks at 1.99 and 2.11 Å. The shorter peak corresponds to 4-coordinated Li, while the longer peak resembles the Li configuration found in its crystalline counterpart, high-temperature β-Li2Te2O5. We then studied the more complex xLi2O-yBO1.5-(100-x-y)GeO2 system (x, y = 10, 20, 30) and identified two distinct Li-O peaks at 1.75 and 1.99 Å. The 1.75 Å peak is notably shorter than the typical 4-coordinated Li. We conjectured that these differing distances could be linked to the borate and germanate networks. To validate and expand upon these findings, we wish to extend our investigation into Li2O-BO1.5-GeO2 with higher Li2O content (40 mol%) and to also explore the Li environments within the precursor binary systems Li2O-B2O3 and Li2O-GeO2 at the same Li2O compositions. This comprehensive approach will enhance our understanding of how Li+ coordinates with its neighbouring atoms and establish correlations between its structural configuration and mobility, thereby providing valuable insights for the development of lithium-based solid-state batteries. We will also consider the factors which constrain the resolution of this technique.
DOI: 10.3535/04x-7hs-1kb
title: Embothrium coccineum J. R. Forst. & G. Forst.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/3mp-wkv-9w2
title: Embothrium J. R. Forst. & G. Forst.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420527
title: Probing the liquid structure of monoethanolamine (MEA).

description: We are requesting 3 days on SANDALS to fundamentally study the structure of bulk and aqueous monoethanolamine (MEA), as a precursor to hybrid solvent investigations. We aim to understand the intra- and inter- molecular hydrogen bonding ability of the molecule in the pure liquid and when in an aqueous environment. This proposal has been re-justified to focus solely on the in bulk and hydrated structure of MEA, with future investigations now involving three-component aqueous MEA systems as opposed to CO2 treated aqueous MEA.
DOI: 10.5286/isis.e.rb2420527-1
title: Probing the liquid structure of monoethanolamine (MEA).

description: We are requesting 3 days on SANDALS to fundamentally study the structure of bulk and aqueous monoethanolamine (MEA), as a precursor to hybrid solvent investigations. We aim to understand the intra- and inter- molecular hydrogen bonding ability of the molecule in the pure liquid and when in an aqueous environment. This proposal has been re-justified to focus solely on the in bulk and hydrated structure of MEA, with future investigations now involving three-component aqueous MEA systems as opposed to CO2 treated aqueous MEA.
DOI: 10.5286/isis.e.rb2510707-1
title: The Role of Spin-Orbit Coupling and Anisotropy in Multi-Q Magnetic Order

description: Multi-Q magnetism is a form of magnetic order in which the arms of the star of magnetic propagation are interconnected, so that a two-dimensional (or indeed higher-dimensional) superstructures form. Skyrmions, vortex-like magnetic structures, are perhaps the most notable example of multi-Q order. Multi-Q order frequently gives rise to emergent phenomena such as the topological Hall effect and non-reciprocal response, and these effects may well find use in topological spintronics. 
The primary objective of this experiment will be to measure and analyse the crystal field excitations in TbRu2Si2 and TbRu2Ge2 using the MARI spectrometer. With this information, we will be able to determine the form of magnetic anisotropy in both materials, which will feed into the development of model Hamiltonians so that the magnetic phase diagrams for both materials and moreover the fundamental mechanism behind the multi-Q order in both materials may be understood.
DOI: 10.21233/n31v33
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: 10.34816/ifao.archives.232928
title: SAQQARA_nb_1994_05983

description: Référence : nb_1994_05983<br />Site : Saqqara<br />Secteur : Mastaba de Ti<br />Type : photographie<br />
DOI: 10.3535/cw9-07j-ckk
title: Rubus ulmifolius Schott

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/kbx-akq-yn0
title: Macrachaenium gracile Hook. fil.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2320123-2
title: Investigation of Headgroup Chemistry-Induced Changes on the Formation of Organic Friction Modifier Films at the Iron Oxide/Oil Interfaces

description: Lubrication ensures the reliable operation of combustion engines whilst also offering a reduction in emissions and fuel consumption. Organic friction modifiers(OFMs) are a common class of friction-reducing additives included in engine lubricants, and are known to adsorb at metal surfaces. However, the exact mechanism by which they operate has yet to be defined. In order to utilise these compounds optimally, this mechanism must be precisely understood, informing the next generation of OFMs. To understand how these additives function at elevated temperatures and under shear, a novel tribometer rig has been developed. In this experiment, the structure of a range of OFM candidates will be investigated at the iron oxide-dodecane interface using static and sheared neutron reflectivity. The compounds we will study are related to Ethomeen 18/12 (E1812), a successful OFM candidate that we have characterised in our previous experiments. We will investigate how changes in headgroup nature affect the interfacial composition of OFM films as a function of shear rate and chemistry type, and how the resulting structures compare to that of adsorbed E1812. This work will exploit the use of INTER and deuteration to understand adsorption mechanisms on hematite.
DOI: 10.5286/isis.e.rb2500009-1
title: Calibration of quantitative multiphase analysis 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. 
During ongoing research, based on neutron imaging, diffraction and transmission studies, our group addressed technological, degradation and conservation issues on ancient bronze artifacts. We intend to analyze 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. This proposal is relative to the optimization of multiphase analysis using Rietveld refinement of ToF-ND data. The samples will be analysed also using pyrolysis and SEM-EDX measurements on specifically extracted and prepared parts. 
We expect to be able to calibrate lattice parameter displacement in the Cu-Sn alloy and Uiso parameter in order to correctly evaluate the relative concentration of the Cu-Sn and Pb phases. While Uiso for lead was already derived, we expect Uiso will be changing with the Sn content in the Cu-Sn substitutional alloy.
DOI: 10.5286/isis.e.rb2510707
title: The Role of Spin-Orbit Coupling and Anisotropy in Multi-Q Magnetic Order

description: Multi-Q magnetism is a form of magnetic order in which the arms of the star of magnetic propagation are interconnected, so that a two-dimensional (or indeed higher-dimensional) superstructures form. Skyrmions, vortex-like magnetic structures, are perhaps the most notable example of multi-Q order. Multi-Q order frequently gives rise to emergent phenomena such as the topological Hall effect and non-reciprocal response, and these effects may well find use in topological spintronics. 
The primary objective of this experiment will be to measure and analyse the crystal field excitations in TbRu2Si2 and TbRu2Ge2 using the MARI spectrometer. With this information, we will be able to determine the form of magnetic anisotropy in both materials, which will feed into the development of model Hamiltonians so that the magnetic phase diagrams for both materials and moreover the fundamental mechanism behind the multi-Q order in both materials may be understood.
DOI: 10.3535/hwg-m3b-yr6
title: Ugni molinae Turcz.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/vsh-hzb-8j6
title: Plantae

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2500009
title: Calibration of quantitative multiphase analysis 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. 
During ongoing research, based on neutron imaging, diffraction and transmission studies, our group addressed technological, degradation and conservation issues on ancient bronze artifacts. We intend to analyze 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. This proposal is relative to the optimization of multiphase analysis using Rietveld refinement of ToF-ND data. The samples will be analysed also using pyrolysis and SEM-EDX measurements on specifically extracted and prepared parts. 
We expect to be able to calibrate lattice parameter displacement in the Cu-Sn alloy and Uiso parameter in order to correctly evaluate the relative concentration of the Cu-Sn and Pb phases. While Uiso for lead was already derived, we expect Uiso will be changing with the Sn content in the Cu-Sn substitutional alloy.
DOI: 10.5286/isis.e.rb2510540
title: Investigation of the dynamical magnetism of the new pyrochlore compounds Yb2-xNdxTi2O7 via the μSR techniques

description: This proposal aims to investigate the spin dynamics in the ground state of the pyrochlore series Yb2-xNdxTi2O7, where the magnetic lattice is randomly occupied by Yb3+ and Nd3+. Previous research on Yb2Ti2O7 and Nd2M2O7 (where M=Zr,Hf,Sn) compounds has revealed intriguing magnetic behaviors, such as quantum spin-ice behaviour, and magnetic ordering with persistent spin dynamics. Both rare-earth cations Yb and Nd, as Kramers doublets and with low-spin dimensionality, when mixed are of great interest because their distinct single-ion properties may lead to a persistent spin dynamics deep in their ground state. Our ac magnetic susceptibility characterization reveals a transition into a long-range ordering with large susceptibility values at the lowest temperature measured suggesting the system remains dynamic. This makes the Yb2-xNdxTi2O7 series ideal for studying spin dynamics as well the static order indicated by the oscillation of the muon polarization. Our objective is to study the observed long-range magnetic ordering in Yb2-xNdxTi2O7 via μSR techniques and look for evidence of persistent dynamical fluctuations that could favor the observation of emergent excitations.
DOI: 10.5286/isis.e.rb2510540-1
title: Investigation of the dynamical magnetism of the new pyrochlore compounds Yb2-xNdxTi2O7 via the μSR techniques

description: This proposal aims to investigate the spin dynamics in the ground state of the pyrochlore series Yb2-xNdxTi2O7, where the magnetic lattice is randomly occupied by Yb3+ and Nd3+. Previous research on Yb2Ti2O7 and Nd2M2O7 (where M=Zr,Hf,Sn) compounds has revealed intriguing magnetic behaviors, such as quantum spin-ice behaviour, and magnetic ordering with persistent spin dynamics. Both rare-earth cations Yb and Nd, as Kramers doublets and with low-spin dimensionality, when mixed are of great interest because their distinct single-ion properties may lead to a persistent spin dynamics deep in their ground state. Our ac magnetic susceptibility characterization reveals a transition into a long-range ordering with large susceptibility values at the lowest temperature measured suggesting the system remains dynamic. This makes the Yb2-xNdxTi2O7 series ideal for studying spin dynamics as well the static order indicated by the oscillation of the muon polarization. Our objective is to study the observed long-range magnetic ordering in Yb2-xNdxTi2O7 via μSR techniques and look for evidence of persistent dynamical fluctuations that could favor the observation of emergent excitations.
DOI: 10.34816/ifao.archives.232929
title: SAQQARA_nb_1994_05985

description: Référence : nb_1994_05985<br />Site : Saqqara<br />Secteur : Mastaba de Ti<br />Type : photographie<br />
DOI: 10.3535/232-p4w-cg1
title: Rubus ulmifolius Schott

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2420175
title: The structure of liquid helium in nanoconfinement

description: Liquid 4He has long served as a model and relatively accessible system in which to study boson phase transitions in disordered quantum matter. In particular, the lambda-transition at 2.17 K leads to a superfluid Bose-Einstein condensate (BEC) which has been studied extensively by both experimental and theoretical methods. To this day, the nature of coherence in the liquid state arising from the formation of a BEC in liquid 4He remains a fundamental and challenging topic, with ramifications across condensed matter physics and quantum many-body systems, and beyond, even into cosmology and particle physics. The aim of this proposal is to measure the structure factor of liquid 4He in the bulk and in nanoscale confinement of MCM-41 (pore diameter 5 nm), in both the normal and superfluid states at 4.0 K and 2.0 K. By exploiting the extended Q-range and high count-rate of NIMROD we will be able to determine at high-resolution the local and intermediate-range structure of 4He. We will therefore be able to detect even subtle changes in liquid structure on formation of a BEC, but also to determine via MCM-41 pore-pore Bragg peak intensity any changes in pore-filling and/or small angle scattering. Thus, new insight into an archetypal strongly interacting quantum liquid.