cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2310600-1
title: Understanding the giant barocaloric effects and thermal hysteresis in Mn3(A,B)N using inelastic neutron scattering

description: Materials with large caloric effects have the potential to play a major role in decarbonising our heating and cooling, which makes up over 20% of the UK’s CO2 emissions. Barocaloric materials have recently shown great promise in usurping conventional hydrocarbon refrigerants. Giant barocaloric effects (BCE) have recently been observed in the geometrically frustrated antiperovskite Mn3GaN at the 1st-order antiferromagnetic transition (TN), enhanced by suppressed spin fluctuations in the ordered phase. Our recent results on the closely related Mn3NiN have revealed yet larger entropy changes, which we interpret as due to differences in the nature of the electronic hybridisation with Mn between the Ni and Ga compounds. In order to understand the underlying mechanisms of the BCE, we have recently performed inelastic neutron scattering and pair distribution function (PDF) experiments on various Mn3AN, the first such experiments on Mn-based antiperovskites. We have found anomalous and A-site dependent phonon temperature dependencies close to TN, which is consistent with our prediction of the different mechanisms that drive this 1st-order transition. To complete our study, we propose to measure these features in Mn3(A,B)N, where not only are BCE large but thermal hysteresis of the transition (highly detrimental to cyclic BCE performance) is an order of magnitude smaller than Mn3AN.
DOI: 10.5286/isis.e.rb2310696-1
title: Muon-spin relaxation measurements on a spin ½ dimer chain compound to probe magnetic long range order and spin gap variation

description: The quantum critical properties of spin ½ dimer chains near magnetic-field-induced quantum phase transitions can be studied using muon spin relaxation measurements. Dimer system's ground state is a singlet spin state with a gap opening between singlet-triplet excitation. The heat study of (C8H16Cu2O10)shows an anomaly around 20 K and hence need further investigations. Spin dynamics of the elementary excitation particles of dimer can be probed to investigate the presence of long-range ordering and dynamical spin fluctuations to understand the emerging phases. In order to draw a quantum phase diagram of the dimer material (C8H16Cu2O10), we want to measure the zero-field (ZF) and longitudinal field (LF) dependent muon spin relaxation to investigate the long-range order, if it exits as seen in the heat capacity, down to 2 K, as well as the estimation of the spin gap from the temperature dependence of the ZF-relaxation rate and spin-spin correlation time from the LF-relaxation rate.
DOI: 10.3535/00k-1z7-zlk
title: Ranunculus nodiflorus L.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/mk3-st1-4x9
title: Neotinea ustulata (L.) R.M.Bateman, Pridgeon & M.W.Chase

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310596-2
title: Crowding and salinity effects on the structure of PEG-containing brushes

description: Strongly hydrated polymers are used as coatings for biofouling prevention, and poly(ethylene glycol) (PEG) is a widely used example of this. Wider use of PEG is limited by insufficient stability but this can be improved by adding PEG sidechains to a more stable polymer backbone. However, this alters the structural properties in ways that can be difficult to predict. Here, we will explore the properties of polymer brushes with PEG sidechains from two aspects:
i) These brushes show thickness-dependent antifouling performance, which has been associated to differences in hydration and crowding of the polymer with thickness, but further details about the structure, in particular qualitative and quantitative differences in the chain segment density distributions, would considerably improve our understanding and facilitate the development of these brushes into practical coatings.
ii) Poor antifouling performance of PEG in solutions of high salinity is hypothesized to be an effect of the recently proposed charging of PEG in aqueous solutions due to adsorption of hydronium ions. If correct, this would imply some degree of polyelectrolyte properties, and subsequent structural changes at high salinity, which we will explore as well.
DOI: 10.5286/isis.e.rb2310696
title: Muon-spin relaxation measurements on a spin ½ dimer chain compound to probe magnetic long range order and spin gap variation

description: The quantum critical properties of spin ½ dimer chains near magnetic-field-induced quantum phase transitions can be studied using muon spin relaxation measurements. Dimer system's ground state is a singlet spin state with a gap opening between singlet-triplet excitation. The heat study of (C8H16Cu2O10)shows an anomaly around 20 K and hence need further investigations. Spin dynamics of the elementary excitation particles of dimer can be probed to investigate the presence of long-range ordering and dynamical spin fluctuations to understand the emerging phases. In order to draw a quantum phase diagram of the dimer material (C8H16Cu2O10), we want to measure the zero-field (ZF) and longitudinal field (LF) dependent muon spin relaxation to investigate the long-range order, if it exits as seen in the heat capacity, down to 2 K, as well as the estimation of the spin gap from the temperature dependence of the ZF-relaxation rate and spin-spin correlation time from the LF-relaxation rate.
DOI: 10.5286/isis.e.rb2320208-1
title: Hydrogen embrittlement – quantification of H ahead of a crack tip to understand a crucial challenge for high strength steels

description: This proposal targets the phenomenon of hydrogen embrittlement (HE). HE is one of the main challenges in the development of next generation high-strength steels and is widely acknowledged to be a very complex and poorly understood materials phenomenon. To a large part, this is because hydrogen (H) is extremely hard to detect in situ. We aim to significantly improve the ability to detect, and model, H in steel by systematically developing the experimental techniques to fully exploit the potential of neutron imaging and diffraction in this field.
In a previous experimental campaign at ILL's NeXT, we designed an experimental setup using a mobile load frame to electrochemically charge a high-strength martensitic steel specimen under mechanical loading to image the specimen while maintaining the load. Our in-situ neutron radiography data showed an increased attenuation signal (2.5%, corresponding to ~78ppm.wt H locally). While promising, an unintended and significantly different crack growth rendered the data interpretation ambiguous. In this proposed experiment at IMAT, we will use a setup that ensures conventional crack growth and employ improved background reduction and scattering corrections. We will focus on systematic changes to the protocol to quantify hydrogen. Additionally, we will use time-of-flight to obtain higher precision results and strain maps via Bragg edge analysis.
DOI: 10.3535/l5v-ery-l8p
title: Neotinea ustulata (L.) R.M.Bateman, Pridgeon & M.W.Chase

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/z4v-06m-xnl
title: Ranunculus ophioglossifolius Vill.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310063-1
title: Low-temperature production of hydrogen from water and methanol over MOF-based catalysts

description: The use of methanol to promote Hydrogen Power is highly attractive because it is inexpensive and can reform itself with water to release H2 with a high gravimetric density of 18.8 percent by weight. We have integrated dual active sites (Pt and Zn) into a porous metal-organic framework (MOF) scaffold to fabricate a new multifunctional catalyst to drive the efficient production of H2 at low-temperature through aqueous-phase reforming of methanol (APRM). We request 6 days on TOSCA to study the binding dynamics of methanol and intermediates over the highly active catalyst (PtZn@UiO-bpy). The proposed study will investigate the vibrational spectroscopy of the catalyst, adsorption of guest methanol and H2O molecules and any possible reaction intermediates on active sites. This study aims to reveal the role of Pt and Zn sites in the binding and activation of guest methanol molecules, giving direct insights into the efficient APRM reaction. This recently-discovered multifunctional catalyst by our group exhibits extremely very high selectivity and activity for the conversion of methanol and H2O to H2 with significant potential commercial value.
DOI: 10.5286/isis.e.rb2320208
title: Hydrogen embrittlement – quantification of H ahead of a crack tip to understand a crucial challenge for high strength steels

description: This proposal targets the phenomenon of hydrogen embrittlement (HE). HE is one of the main challenges in the development of next generation high-strength steels and is widely acknowledged to be a very complex and poorly understood materials phenomenon. To a large part, this is because hydrogen (H) is extremely hard to detect in situ. We aim to significantly improve the ability to detect, and model, H in steel by systematically developing the experimental techniques to fully exploit the potential of neutron imaging and diffraction in this field.
In a previous experimental campaign at ILL's NeXT, we designed an experimental setup using a mobile load frame to electrochemically charge a high-strength martensitic steel specimen under mechanical loading to image the specimen while maintaining the load. Our in-situ neutron radiography data showed an increased attenuation signal (2.5%, corresponding to ~78ppm.wt H locally). While promising, an unintended and significantly different crack growth rendered the data interpretation ambiguous. In this proposed experiment at IMAT, we will use a setup that ensures conventional crack growth and employ improved background reduction and scattering corrections. We will focus on systematic changes to the protocol to quantify hydrogen. Additionally, we will use time-of-flight to obtain higher precision results and strain maps via Bragg edge analysis.
DOI: 10.3535/vyn-fmd-wyy
title: Astelia neocaledonica Schltr.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/zsh-ew2-vjz
title: Spilanthes Jacq.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2310063
title: Low-temperature production of hydrogen from water and methanol over MOF-based catalysts

description: The use of methanol to promote Hydrogen Power is highly attractive because it is inexpensive and can reform itself with water to release H2 with a high gravimetric density of 18.8 percent by weight. We have integrated dual active sites (Pt and Zn) into a porous metal-organic framework (MOF) scaffold to fabricate a new multifunctional catalyst to drive the efficient production of H2 at low-temperature through aqueous-phase reforming of methanol (APRM). We request 6 days on TOSCA to study the binding dynamics of methanol and intermediates over the highly active catalyst (PtZn@UiO-bpy). The proposed study will investigate the vibrational spectroscopy of the catalyst, adsorption of guest methanol and H2O molecules and any possible reaction intermediates on active sites. This study aims to reveal the role of Pt and Zn sites in the binding and activation of guest methanol molecules, giving direct insights into the efficient APRM reaction. This recently-discovered multifunctional catalyst by our group exhibits extremely very high selectivity and activity for the conversion of methanol and H2O to H2 with significant potential commercial value.
DOI: 10.5286/isis.e.rb2310347
title: Exploring the contribution of spin fluctuations in the formation of quantum spin liquid like state in KLnSe2 (Ln = Ce and Pr)

description: Compounds with formula ALnX2 (A = alkali metal, Ln = Lanthanide, X = S, Se, Te) usually harbor quantum spin liquid (QSL) like states that have been reported in a number of compounds such as NaYbO2, NaYbS2, and CsYbSe2. Physical property measurements on KLnSe2 (Ln = La, Ce, Pr and
Nd) reveals no long-range magnetic ordering down to mK temperatures as well as the presence of a broad hump in the heat capacity indicates the presence of magnetic frustration which arises from the triangular lattice geometry of these materials. Here we propose to carry out zero-field and longitudinal field muon spin relaxation measurements on KLnSe2(Ln = Ce and Pr) using the EMU spectrometer to investigate the contribution of quantum fluctuations in the formation of novel QSL-like states.
DOI: 10.5286/isis.e.rb2310347-1
title: Exploring the contribution of spin fluctuations in the formation of quantum spin liquid like state in KLnSe2 (Ln = Ce and Pr)

description: Compounds with formula ALnX2 (A = alkali metal, Ln = Lanthanide, X = S, Se, Te) usually harbor quantum spin liquid (QSL) like states that have been reported in a number of compounds such as NaYbO2, NaYbS2, and CsYbSe2. Physical property measurements on KLnSe2 (Ln = La, Ce, Pr and
Nd) reveals no long-range magnetic ordering down to mK temperatures as well as the presence of a broad hump in the heat capacity indicates the presence of magnetic frustration which arises from the triangular lattice geometry of these materials. Here we propose to carry out zero-field and longitudinal field muon spin relaxation measurements on KLnSe2(Ln = Ce and Pr) using the EMU spectrometer to investigate the contribution of quantum fluctuations in the formation of novel QSL-like states.
DOI: 10.3535/c6a-5x4-jzt
title: Neotinea ustulata (L.) R.M.Bateman, Pridgeon & M.W.Chase

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/lvf-vle-6cs
title: Ficaria calthifolia Rchb.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2220011-3
title: The effects of CaO/SrO substitution in bioactive glasses: a combined structural and dynamical study
DOI: 10.5286/isis.e.rb2310567
title: experimental validation of dense crystalline phases of nanoconfined H2 at low pressures via neutron diffraction

description: The high volumetric density of solid hydrogen (H2) makes it an attractive method for efficient hydrogen fuel storage. However, solid phases of H2 only exist at exceedingly low temperatures (&lt;15 K) or extremely high pressures (Mbar) limiting practical implementation. Recent experiments reveal that nanoconfinement effects in porous materials can manipulate the phase diagram H2, producing crystalline phases at elevated temperatures, and further suggest that below a threshold pressure, the nanoconfined H2 solids may be denser than the equivalent compressed H2 solid. These experiments will utilize a pressurized H2 gas dosing cell on GEM neutron powder diffractometer, to map out the low-pressure crystalline phase diagram of hydrogen stabilized in nanoporous materials and determine if confined crystal densities are denser than the bulk equivalent at low-pressures. Both H2 and D2 will be examined to determine if any isotope effects infer differences between nanoconfined crystals and increase the scattering signal at low pressures/concentrations.
DOI: 10.5286/isis.e.rb2310567-1
title: experimental validation of dense crystalline phases of nanoconfined H2 at low pressures via neutron diffraction

description: The high volumetric density of solid hydrogen (H2) makes it an attractive method for efficient hydrogen fuel storage. However, solid phases of H2 only exist at exceedingly low temperatures (&lt;15 K) or extremely high pressures (Mbar) limiting practical implementation. Recent experiments reveal that nanoconfinement effects in porous materials can manipulate the phase diagram H2, producing crystalline phases at elevated temperatures, and further suggest that below a threshold pressure, the nanoconfined H2 solids may be denser than the equivalent compressed H2 solid. These experiments will utilize a pressurized H2 gas dosing cell on GEM neutron powder diffractometer, to map out the low-pressure crystalline phase diagram of hydrogen stabilized in nanoporous materials and determine if confined crystal densities are denser than the bulk equivalent at low-pressures. Both H2 and D2 will be examined to determine if any isotope effects infer differences between nanoconfined crystals and increase the scattering signal at low pressures/concentrations.
DOI: 10.3535/15r-v0e-4dl
title: Astelia nervosa Banks & Sol. ex Hook.f.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2220011
title: The effects of CaO/SrO substitution in bioactive glasses: a combined structural and dynamical study

description: Our research aims at the characterisation of the local structure and dynamics of the Sr-containing bioactive glasses by performing a series of neutron diffraction and spectroscopic experiments in the presence of a controlled SrO/CaO substitution. We have already performed the total neutron diffraction experiments and analysed them using the reverse Monte Carlo (RMC) modelling to provide information about the local and intermediate order in terms of the distributions of the interatomic distances and coordination numbers. Neutron Compton scattering will be used to investigate the disorder-induced softening (with respect to crystalline precursor systems such as metal oxide crystals) of the effective force constants. The observed degree of softening of NCS observables will be correlated with the short-range order, defined by the average coordination number and the interatomic distances.
DOI: 10.5286/isis.e.rb2310212
title: PDF Studies of ICE VI and ICE VII

description: We have successfully applied Hirshfeld Atom Refinement to X-ray diffraction data to determine the average structures of Ice VI [IUCrJ (2022) 9, 573-579] and IceVII (yet unpublished). By performing neutron PDF studies of these forms of ice, we want to establish the average structures of these ices, and compare them with the average structure from HAR. Additionally, we want to use these PDF neutron results for the sake of comparison with X_ray PDF results obtained for the same forms of ice at the same pressures and temperatures when spherical and aspherical atomic scattering factors are used. we hope that state of the art PDF data will be an excellent reference points and help to develope a new HAR like PDF approach.
DOI: 10.5286/isis.e.rb2310212-2
title: PDF Studies of ICE VI and ICE VII

description: We have successfully applied Hirshfeld Atom Refinement to X-ray diffraction data to determine the average structures of Ice VI [IUCrJ (2022) 9, 573-579] and IceVII (yet unpublished). By performing neutron PDF studies of these forms of ice, we want to establish the average structures of these ices, and compare them with the average structure from HAR. Additionally, we want to use these PDF neutron results for the sake of comparison with X_ray PDF results obtained for the same forms of ice at the same pressures and temperatures when spherical and aspherical atomic scattering factors are used. we hope that state of the art PDF data will be an excellent reference points and help to develope a new HAR like PDF approach.
DOI: 10.3535/5js-f46-km5
title: Ficaria calthifolia Rchb.

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.3535/rkh-e32-8rg
title: Neotinea ustulata (L.) R.M.Bateman, Pridgeon & M.W.Chase

description: Digital Specimen for the physical specimen hosted at Botanic Garden and Botanical Museum Berlin.
DOI: 10.5286/isis.e.rb2320035-1
title: Effect of Trace Ions on Self-assembly in Ionic Liquids

description: In our earlier work with cationic surfactants (dodecyltrimethylammonium, DTA+) in ethylammonium nitrate (EAN, an ionic liquid), we found that the critical micelle concentration (CMC) and micelle morphology is sensitive to the choice of surfactant counterion. This is surprising as the nitrate concentration in EAN is ~100 x higher than counterions of added surfactant. Based on stoichiometry, ~99 % of DTA+ surfactant in solution should predominately interact with nitrate regardless of their original counterion. This observed dependency on surfactant counterion highlights that ion specific effects are present, and can be used as an effective tool to regulate self-assembly processes in high ionic strength solutions. The origin of specific ion effect in high ionic strength solutions is not well understood and potentially relates to the anomalous long screening length observed in these solutions. This experiment will examine dodecyltrimethylammonium bromide and nitrate self-assembly in EAN, ethylammonium thiocyanate (EASCN), and ethanolammonium nitrate (EtAN) to reveal the origin of ion specific effects in ILs, as well as their dependency on IL composition and structures.
DOI: 10.5286/isis.e.rb2320315
title: Investigation of Nitrogen Ionic Motion and The Magneto-ionic Effect

description: Magneto-ionics have emerged as an effective approach to control magnetic properties through ionic motion, which is controllable by electric fields. This approach has the potential to electrically manipulate exchange bias (EB), which has fundamental applications in many spin-valve type spintronic devices. The sample structure proposed for PNR studies on the POLREF instrument is Ta/Mn4N/Mn3N2, which contains an antiferromagnetic (AF) Mn3N2 layer and ferrimagnetic (FiM) Mn4N layer. Through coupling between Mn4N and Mn3N2, a significant EB (1367 Oe) is observed when the structure is field cooled to 5K, and by driving N ions with an electric field, the EB can be enhanced by 13%(~184 Oe). X-ray diffraction and electron microscopy have identified Mn3N2, Mn2N, and Mn4N phases in the structure, but they, along with X-ray reflectivity, have failed to identify N content changes after electric field application. Unlike X-ray scattering length densities (SLDs), neutron SLDs have a wide variation between these different MnNx phases, which is contributed to by the large positive SLD of N and the negative SLD of Mn. Previous PNR investigations by our group have demonstrated that this allows small N variations in MnN to be resolved, below what is detectable by other techniques. Our goal is to resolve similar changes in the proposed structure, with the additional aim of using polarized neutrons to determine the depth-dependent distribution of the various MnNx phases in the structure.