cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.3535/bwy-cdm-zjf
title: Nassauvia Comm. ex Juss.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2055008
title: In situ neutron diffraction investigation of hydrogen embrittlement in additively manufactured 316L austenitic stainless steel
DOI: 10.5286/isis.e.rb2310142
title: Local structure studies of the anomalous negative thermal expansion material Ag2O

description: Silver (I) Oxide (Ag2O) has a variety of uses in modern industry; it is a very common cathode material in batteries and has been widely used in photosensitive materials, optical memory materials and photoelectric conversion devices. It is also a component in some fast ion-conducting glasses and is a negative thermal expansion material. Using the Symmetry Adapted Pair Distribution Function Analysis method, we aim to characterise the dynamics of Ag2O by studying its local structure. This will directly aid in understanding the negative thermal expansion and thermal conduction properties of this material. Additionally, local structure measurements from total scattering data will allow us to determine the low temperature disordered structure of Ag2O.
DOI: 10.5286/isis.e.rb2310142-1
title: Local structure studies of the anomalous negative thermal expansion material Ag2O

description: Silver (I) Oxide (Ag2O) has a variety of uses in modern industry; it is a very common cathode material in batteries and has been widely used in photosensitive materials, optical memory materials and photoelectric conversion devices. It is also a component in some fast ion-conducting glasses and is a negative thermal expansion material. Using the Symmetry Adapted Pair Distribution Function Analysis method, we aim to characterise the dynamics of Ag2O by studying its local structure. This will directly aid in understanding the negative thermal expansion and thermal conduction properties of this material. Additionally, local structure measurements from total scattering data will allow us to determine the low temperature disordered structure of Ag2O.
DOI: 10.3535/7dj-emz-42j
title: Plantae

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/m4r-xmw-1ha
title: Plantae

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2220167
title: Variable-temperature study of phosgene (COCl2) and thiophosgene (CSCl2)
DOI: 10.5286/isis.e.rb2220167-1
title: Variable-temperature study of phosgene (COCl2) and thiophosgene (CSCl2)
DOI: 10.5286/isis.e.rb2220327-1
title: Crystal Electric Field in Quantum Spin Liquid Candidate CeMgAl11O19
DOI: 10.3535/560-ctt-a8k
title: Plantae

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/5ez-s88-kws
title: Plantae

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2220327
title: Crystal Electric Field in Quantum Spin Liquid Candidate CeMgAl11O19
DOI: 10.5286/isis.e.rb2320345-1
title: Monitoring effects of RH fluctuations on leather based cultural heritage objects

description: Leather based cultural heritage objects can take the form of leather used in the form of bookbindings and in historical wall coverings . Our work in previous EU projects has focussed on the state of preservation of collagen in leather. We have observed that ageing produces a differential mechanical response to fluctuations in RH and this leads to physical deformations in the objects. Our studies have also included AFM of leather fibres and some preliminary small angle scattering to determne the D-banding of collagen and how this varies with ageing and RH fluctuations.
DOI: 10.3535/5dd-3ht-6mp
title: Rhaphidostegium (Schimp.) De Not.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310027
title: Determining the membrane location of rationally designed antimicrobial peptides (AMPs) with lipid model membranes (LMMs)__

description: In an effort to thwart the world-wide growing bacterial resistance to current antibiotics, we are studying the structure and function of five novel antimicrobial peptides (AMPs) that are rationally designed using three types of amino acids; we vary peptide chain length, charge, hydrophobicity, hydrophobic moment and secondary structure. These AMPs selectively attack the bacterial membrane rather than a metabolic pathway and so are slower to incur bacterial resistance. We need neutron reflectivity data to precisely locate the peptides in lipid model membranes (LMMs) mimicking Gram-negative and Gram-positive bacteria, and eukaryotic cells. When positional data from NR is combined with membrane thickness data from X-ray diffuse scattering (XDS), we can then compare our structural data to that from molecular dynamics simulators to obtain angstrom-level information about amino acid locations in the membrane. This structural information is required to formulate a hypothesis regarding the mechanism of bacterial killing by AMPs which will guide future AMP synthesis and testing.
DOI: 10.5286/isis.e.rb2310027-1
title: Determining the membrane location of rationally designed antimicrobial peptides (AMPs) with lipid model membranes (LMMs)__

description: In an effort to thwart the world-wide growing bacterial resistance to current antibiotics, we are studying the structure and function of five novel antimicrobial peptides (AMPs) that are rationally designed using three types of amino acids; we vary peptide chain length, charge, hydrophobicity, hydrophobic moment and secondary structure. These AMPs selectively attack the bacterial membrane rather than a metabolic pathway and so are slower to incur bacterial resistance. We need neutron reflectivity data to precisely locate the peptides in lipid model membranes (LMMs) mimicking Gram-negative and Gram-positive bacteria, and eukaryotic cells. When positional data from NR is combined with membrane thickness data from X-ray diffuse scattering (XDS), we can then compare our structural data to that from molecular dynamics simulators to obtain angstrom-level information about amino acid locations in the membrane. This structural information is required to formulate a hypothesis regarding the mechanism of bacterial killing by AMPs which will guide future AMP synthesis and testing.
DOI: 10.5286/isis.e.rb2320345
title: Monitoring effects of RH fluctuations on leather based cultural heritage objects

description: Leather based cultural heritage objects can take the form of leather used in the form of bookbindings and in historical wall coverings . Our work in previous EU projects has focussed on the state of preservation of collagen in leather. We have observed that ageing produces a differential mechanical response to fluctuations in RH and this leads to physical deformations in the objects. Our studies have also included AFM of leather fibres and some preliminary small angle scattering to determne the D-banding of collagen and how this varies with ageing and RH fluctuations.
DOI: 10.3535/gkj-thm-fay
title: Plantae

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/tbl-3ep-mr7
title: Tulipa akamasica Christodoulou, Hand & Charalamb.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310387
title: Designing Nanostructured Porous Polymers for Gas Sensing in Health Breathalysers

description: Volatile organic compound (VOC) detection holds great promise for medical diagnosis, including lung cancer, by analysing the exhaled breath of patients and thus paving the way for “breathalysers” that collect airborne molecules for analysis, cutting timescales and cost compared to conventional biopsies. Such approaches however require meticulous design of polymeric adsorbing materials. This work seeks to examine the demixed solution pathways, coarsening and kinetic arrest that can underpin the predictive design of polymer-based gas sensors compatible with prescriptive health requirements.
DOI: 10.5286/isis.e.rb2310387-1
title: Designing Nanostructured Porous Polymers for Gas Sensing in Health Breathalysers

description: Volatile organic compound (VOC) detection holds great promise for medical diagnosis, including lung cancer, by analysing the exhaled breath of patients and thus paving the way for “breathalysers” that collect airborne molecules for analysis, cutting timescales and cost compared to conventional biopsies. Such approaches however require meticulous design of polymeric adsorbing materials. This work seeks to examine the demixed solution pathways, coarsening and kinetic arrest that can underpin the predictive design of polymer-based gas sensors compatible with prescriptive health requirements.
DOI: 10.5286/isis.e.rb2310515-1
title: Molecular Structure of Concentrated Electrolytes for a Highly Reversible Zinc-based Battery

description: We propose to use NIMROD to investigate the molecular structure of Highly Concentrated Zinc Electrolytes (HCZEs) as a function of the lithium salt content. HCZE are a new type of Water in BiSalt Electrolytes (WIBSE) which might allow the practical use of zinc anode batteries, improving their cycle life and energy density. HCZEs contain both Zn(TFSI)2 and Li(TFSI) [TFSI being bis(trifluoromethanesulfonyl)imide], this latter at very high concentrations. Ultimately, the effectiveness of HCZEs in improving the characteristics of zinc batteries is believed to be due to suppression of zinc hydroxide formation, through the depletion of water in the zinc ion solvation shell, the segregation of water molecules in the solvation shell of the lithium ions, and the disruption of the H-bond network of water. Taking advantage of hydrogen and lithium isotopic substitution methods, we aim to gather information on the water hydrogen bond network and the lithium solvent shell. Consequently, we expect to validate the proposed scenario for the zinc solvation shell. Of particular interest is the behaviour around the structural peak at Q~0.5 Å-1, signature of the anion long-range organization, which should be accessible on NIMROD. The information obtained will help validate the scenario proposed for the role played by HCZEs in zinc anode batteries and guide the design of even more appropriate electrolytes for zinc anode batteries.
DOI: 10.3535/5p3-1dt-59t
title: Plantae

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/93j-0p9-pj9
title: Perezia fonckii (Phil.) Reiche

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310515
title: Molecular Structure of Concentrated Electrolytes for a Highly Reversible Zinc-based Battery

description: We propose to use NIMROD to investigate the molecular structure of Highly Concentrated Zinc Electrolytes (HCZEs) as a function of the lithium salt content. HCZE are a new type of Water in BiSalt Electrolytes (WIBSE) which might allow the practical use of zinc anode batteries, improving their cycle life and energy density. HCZEs contain both Zn(TFSI)2 and Li(TFSI) [TFSI being bis(trifluoromethanesulfonyl)imide], this latter at very high concentrations. Ultimately, the effectiveness of HCZEs in improving the characteristics of zinc batteries is believed to be due to suppression of zinc hydroxide formation, through the depletion of water in the zinc ion solvation shell, the segregation of water molecules in the solvation shell of the lithium ions, and the disruption of the H-bond network of water. Taking advantage of hydrogen and lithium isotopic substitution methods, we aim to gather information on the water hydrogen bond network and the lithium solvent shell. Consequently, we expect to validate the proposed scenario for the zinc solvation shell. Of particular interest is the behaviour around the structural peak at Q~0.5 Å-1, signature of the anion long-range organization, which should be accessible on NIMROD. The information obtained will help validate the scenario proposed for the role played by HCZEs in zinc anode batteries and guide the design of even more appropriate electrolytes for zinc anode batteries.
DOI: 10.5286/isis.e.rb2320260
title: Quantifying the Extent of Improved Li-ion Motion using Quasi-Elastic Neutron Scattering

description: Sulphide superionic materials are candidate electrolytes for all-solid-state batteries. Quasi-elastic neutron scattering (QENS) is sought to obtain bulk diffusion rates and activation energies for two Li5.5PS4.5Cl1.5 electrolytes prepared by different methods; a standard cold pressed electrolyte, and a spark plasma sintered version. The ionic conductivity of the plasma sintered Li5.5PS4.5Cl1.5 samples is substantially greater than that of the commercial cold pressed material. The SPS post-processing, typically promotes grain growth which leads to enhanced conductivities, however structural modifications when using this SPS method have also been observed. QENS will allow us to determine the true bulk diffusion, which can then be compared to macroscopic diffusion (which considers bulk, grain boundary, and particle interface diffusion) determined by pulsed field gradient nuclear magnetic resonance allowing us to elucidate which of these factors is rate limiting for effective ion diffusion.
DOI: 10.5286/isis.e.rb2320260-1
title: Quantifying the Extent of Improved Li-ion Motion using Quasi-Elastic Neutron Scattering

description: Sulphide superionic materials are candidate electrolytes for all-solid-state batteries. Quasi-elastic neutron scattering (QENS) is sought to obtain bulk diffusion rates and activation energies for two Li5.5PS4.5Cl1.5 electrolytes prepared by different methods; a standard cold pressed electrolyte, and a spark plasma sintered version. The ionic conductivity of the plasma sintered Li5.5PS4.5Cl1.5 samples is substantially greater than that of the commercial cold pressed material. The SPS post-processing, typically promotes grain growth which leads to enhanced conductivities, however structural modifications when using this SPS method have also been observed. QENS will allow us to determine the true bulk diffusion, which can then be compared to macroscopic diffusion (which considers bulk, grain boundary, and particle interface diffusion) determined by pulsed field gradient nuclear magnetic resonance allowing us to elucidate which of these factors is rate limiting for effective ion diffusion.
DOI: 10.3535/1st-417-db1
title: Plantae

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310041-1
title: Light alkane/alkene separation in functionalised UiO-67 metal-organic frameworks

description: The cost- and energy-efficient C2H6/C2H4 and C3H8/C3H6 separation for high-grade C2H4 and C3H6 has been recently highlighted as one of the most important industrial separation tasks. In this study, UiO-67 metal-organic framework (MOF) is functionalised for the above task as it is among the few adsorbents that show preferred alkane adsorption and is one of the most promising MOFs for industrial applications. Using neutron powder diffraction (NPD) at WISH, we will obtain the crystal structures of gas-loaded functionalised UiO-67. This will enable us to elucidate preferred gas adsorption sites and the interaction between gas molecules and the MOF framework. It will help us to explain the C2H6/C2H4 and C3H8/C3H6 separation mechanisms in functionalised UiO-67. This work will lead to the rational design of industrially important UiO-67 MOFs for an energy-efficient separation economy.
DOI: 10.5286/isis.e.rb2390051
title: Confined H2O phonon modes
DOI: 10.5286/isis.e.rb2390051-1
title: Confined H2O phonon modes
DOI: 10.3535/137-rjd-610
title: Tulipa akamasica Christodoulou, Hand & Charalamb.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310041
title: Light alkane/alkene separation in functionalised UiO-67 metal-organic frameworks

description: The cost- and energy-efficient C2H6/C2H4 and C3H8/C3H6 separation for high-grade C2H4 and C3H6 has been recently highlighted as one of the most important industrial separation tasks. In this study, UiO-67 metal-organic framework (MOF) is functionalised for the above task as it is among the few adsorbents that show preferred alkane adsorption and is one of the most promising MOFs for industrial applications. Using neutron powder diffraction (NPD) at WISH, we will obtain the crystal structures of gas-loaded functionalised UiO-67. This will enable us to elucidate preferred gas adsorption sites and the interaction between gas molecules and the MOF framework. It will help us to explain the C2H6/C2H4 and C3H8/C3H6 separation mechanisms in functionalised UiO-67. This work will lead to the rational design of industrially important UiO-67 MOFs for an energy-efficient separation economy.
DOI: 10.5286/isis.e.rb2390049-1
title: Magnetic excitations in an oxysulfide
DOI: 10.5286/isis.e.rb2390077-1
title: Crystal structure of Cd-Zn-Te-Se
DOI: 10.3535/bkb-328-y2b
title: Plantae

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/w50-vnj-slq
title: Plantae

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2390034
title: High-Energy Phonon Density of States of LaAlO3
DOI: 10.5286/isis.e.rb2390034-1
title: High-Energy Phonon Density of States of LaAlO3
DOI: 10.5286/isis.e.rb2390049
title: Magnetic excitations in an oxysulfide
DOI: 10.3535/9gv-xb9-7a4
title: Chiliotrichum diffusum (G. Forst.) Kuntze

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/cg5-d19-aj1
title: Noticastrum marginatum (Kunth) Cuatrec.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2235009-7
title: HRPD instrument calibration
DOI: 10.5286/isis.e.rb2235009-9
title: HRPD instrument calibration
DOI: 10.3535/vxr-1jr-wb7
title: Plantae

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2235500-7
title: Startup and Calibration
DOI: 10.5286/isis.e.rb2320119
title: BiCu0.5Mn0.5O3: a new RT magnetic perovskite from High Pressure/High Temperature synthesis

description: Double perovskites (A2BB’O6), with their tolerance to chemical substitutions and structural distortions, represent a versatile playground for inducing multiple functionalities in a single phase, like multiferroicity, spin-polarized carriers, and photovoltaic effects. However, their potential application is usually limited by the low onset temperature of the magnetic state. For the first time to our knowledge, we have synthesized under High Pressure/High-Temperature conditions a new perovskite, BiCu0.5Mn0.5O3 (BCMO), with a ferromagnetic-like transition and spontaneous magnetization above RT. From TEM and PXRD we have identified the crystal structure and symmetry, with a Lead Zirconate-type distortion and the Bi shifted along the 111 pseudocubic direction but the exact position of the O and the distribution of Mn/Cu on the B site need to be confirmed by neutron diffraction. Moreover, an AFM order at lower T has been detected, coming from a deep modification of the electric character from a thermal-activated transport to a hopping mechanism, with a partial localization of the electrons on Mn4+. These results depict an interesting interplay between electronic properties and the complex magnetic behaviour of BCMO. The small sample size due to the synthesis method, combined with the need for high-resolution data to characterize the nuclear structure and access to long d-spacing for the magnetic structure solution, make WISH the perfect instrument for this proposal.
DOI: 10.5286/isis.e.rb2320119-1
title: BiCu0.5Mn0.5O3: a new RT magnetic perovskite from High Pressure/High Temperature synthesis

description: Double perovskites (A2BB’O6), with their tolerance to chemical substitutions and structural distortions, represent a versatile playground for inducing multiple functionalities in a single phase, like multiferroicity, spin-polarized carriers, and photovoltaic effects. However, their potential application is usually limited by the low onset temperature of the magnetic state. For the first time to our knowledge, we have synthesized under High Pressure/High-Temperature conditions a new perovskite, BiCu0.5Mn0.5O3 (BCMO), with a ferromagnetic-like transition and spontaneous magnetization above RT. From TEM and PXRD we have identified the crystal structure and symmetry, with a Lead Zirconate-type distortion and the Bi shifted along the 111 pseudocubic direction but the exact position of the O and the distribution of Mn/Cu on the B site need to be confirmed by neutron diffraction. Moreover, an AFM order at lower T has been detected, coming from a deep modification of the electric character from a thermal-activated transport to a hopping mechanism, with a partial localization of the electrons on Mn4+. These results depict an interesting interplay between electronic properties and the complex magnetic behaviour of BCMO. The small sample size due to the synthesis method, combined with the need for high-resolution data to characterize the nuclear structure and access to long d-spacing for the magnetic structure solution, make WISH the perfect instrument for this proposal.
DOI: 10.5286/isis.e.rb2335512-3
title: Polaris Calibration - 2023 FY Cycles
DOI: 10.3535/4hh-bg5-42s
title: Salix L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/ax7-8gr-879
title: Verbena bonariensis L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb0-15505
title: CAL_WISH_Cs2O2 cooling from 200K in OC09 HRSF
DOI: 10.5286/isis.e.rb2310705
title: Confining the Binding: Deep Inelastic Neutron Scattering of D2O in Molecular Transport Membrane FAD55

description: In this proposal we wish to characterise the deuteron kinetic energy of D2O confined within molecular transport membrane FAD55. This study will link the longer timescale molecular diffusion and reorganisation motions with a local probe of the water confinement. Confinement of water in multiscale and complex materials, particularly those with an organic framework, is often difficult to examine using incoherent neutron spectroscopy due to their high proton concentration and multitude of C-H bonds dominating the framework and framework-water spectra. We exploit the kinematics of VESUVIO to isolate the absorbed water through deuterium exchange.
DOI: 10.5286/isis.e.rb2310705-1
title: Confining the Binding: Deep Inelastic Neutron Scattering of D2O in Molecular Transport Membrane FAD55

description: In this proposal we wish to characterise the deuteron kinetic energy of D2O confined within molecular transport membrane FAD55. This study will link the longer timescale molecular diffusion and reorganisation motions with a local probe of the water confinement. Confinement of water in multiscale and complex materials, particularly those with an organic framework, is often difficult to examine using incoherent neutron spectroscopy due to their high proton concentration and multitude of C-H bonds dominating the framework and framework-water spectra. We exploit the kinematics of VESUVIO to isolate the absorbed water through deuterium exchange.
DOI: 10.3535/m01-j0x-pss
title: Mutisia L.f.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/rm2-zwr-lj5
title: Myrsine africana L.

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