cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1820422-2
title: Probing the bulk morphology of fullerene-free organic solar cell blends using SANS

description: The aim of this project is to develop an understanding of the relationships between the processing, nanoscale structure and device performance of bulk heterojunction, fullerene-free organic solar cells (OSCs). Optimised processing of OSCs has the potential to offer a low-cost, solution-processible, renewable energy source. We have fabricated fullerene-free OSCs based on a blend of ITIC, a small molecule non-fullerene acceptor and PBDB-T, a recently developed donor polymer, with efficiencies as high as 7.7%. We will build upon this work using SANS, to investigate the dependence of the properties of the phase separated nanoscale domains in non-fullerene photovoltaic blends, on processing factors such as thermal annealing, solvent annealing, casting solvent and blend ratio.
DOI: 10.5286/isis.e.rb1900104
title: Investigating the ALCs of organic-inorganic hybrid semiconductors under electric fields

description: The push globally for greener energy supplies has led to the discovery of new solar cell materials, which consist of an organic molecule surrounded by eight PbX5 octahedras within a perovskite structure. The research on these organic-inorganic hybrid semiconductors has rapidly expanded with the push to achieve higher efficiencies (at the moment ~23%) in device structures. Unfortunately there are still number of issues including they contain lead, iodine diffusion occurs and they degrade over time. Previous beamtime has studied the avoided level crossings (ALCs) of FALI, and found that the lineshape was symmetric, when asymmetric had been predicted by the DFT modelling. This proposal looks to apply an electric field to the FALI samples, to remove any extra electrons, and remeasure the ALCs, to determine if this is the cause of the symmetric ALCs.
DOI: 10.5286/isis.e.rb1900104-1
title: Investigating the ALCs of organic-inorganic hybrid semiconductors under electric fields

description: The push globally for greener energy supplies has led to the discovery of new solar cell materials, which consist of an organic molecule surrounded by eight PbX5 octahedras within a perovskite structure. The research on these organic-inorganic hybrid semiconductors has rapidly expanded with the push to achieve higher efficiencies (at the moment ~23%) in device structures. Unfortunately there are still number of issues including they contain lead, iodine diffusion occurs and they degrade over time. Previous beamtime has studied the avoided level crossings (ALCs) of FALI, and found that the lineshape was symmetric, when asymmetric had been predicted by the DFT modelling. This proposal looks to apply an electric field to the FALI samples, to remove any extra electrons, and remeasure the ALCs, to determine if this is the cause of the symmetric ALCs.
DOI: 10.5286/isis.e.rb1900104-2
title: Investigating the ALCs of organic-inorganic hybrid semiconductors under electric fields

description: The push globally for greener energy supplies has led to the discovery of new solar cell materials, which consist of an organic molecule surrounded by eight PbX5 octahedras within a perovskite structure. The research on these organic-inorganic hybrid semiconductors has rapidly expanded with the push to achieve higher efficiencies (at the moment ~23%) in device structures. Unfortunately there are still number of issues including they contain lead, iodine diffusion occurs and they degrade over time. Previous beamtime has studied the avoided level crossings (ALCs) of FALI, and found that the lineshape was symmetric, when asymmetric had been predicted by the DFT modelling. This proposal looks to apply an electric field to the FALI samples, to remove any extra electrons, and remeasure the ALCs, to determine if this is the cause of the symmetric ALCs.
DOI: 10.5286/isis.e.rb1910049
title: Neutron reflectometry of an atopic dermatitis stratum corneum skin model

description: Atopic dermatitis (AD) is a chronic inflammatory skin condition affecting up to 20% of children and 3% of adults, resulting in significant reduction in quality of life and costs to the health care system. Patients with AD have an altered lipid profile in the SC leading to a compromised skin barrier. Therefore, healthy skin models do not accurately describe transport across the stratum corneum (SC). Development of in vitro models of AD SC intercellular lipid matrix provide an exciting opportunity to understand drug-lipid interactions and develop new treatments for AD. By imitating the lipid composition of the SC lipid matrix, we have developed an AD model, which mimics the lateral and lamellar lipid organisation of AD SC. To verify and develop the model, we need to characterise the lipid organisation as a function of composition upon interaction with a common skin penetration enhancer.
DOI: 10.5286/isis.e.rb1910049-1
title: Neutron reflectometry of an atopic dermatitis stratum corneum skin model

description: Atopic dermatitis (AD) is a chronic inflammatory skin condition affecting up to 20% of children and 3% of adults, resulting in significant reduction in quality of life and costs to the health care system. Patients with AD have an altered lipid profile in the SC leading to a compromised skin barrier. Therefore, healthy skin models do not accurately describe transport across the stratum corneum (SC). Development of in vitro models of AD SC intercellular lipid matrix provide an exciting opportunity to understand drug-lipid interactions and develop new treatments for AD. By imitating the lipid composition of the SC lipid matrix, we have developed an AD model, which mimics the lateral and lamellar lipid organisation of AD SC. To verify and develop the model, we need to characterise the lipid organisation as a function of composition upon interaction with a common skin penetration enhancer.
DOI: 10.5286/isis.e.rb1910389
title: In-situ devitrification of a Zr-based metallic glass (Zr59.3Cu28.8Al10.4Nb1.5) produced by suction casting and 3D printing

description: Metallic glasses are alloys that do not exhibit long-range order. Samples of AMZ4 metallic glass (Zr59.3 Cu28.8 Al10.4 Nb1.5) have been produced using two different methods, namely suction casting and selective laser melting.The main objective of this experiment is to investigate the crystallization of AMZ4 metallic glass from the glassy state on printed and cast samples and to characterize the volume fraction, shape and size of the crystallites. This will be done through in-situ heating of the samples. The SANS data, alongside TEM micrographs, will allow us to construct a model to describe the aggregates, their size and distribution. A difference in the growth dynamics of printed and cast samples is expected since their initial state and oxygen content is different.
DOI: 10.5286/isis.e.rb1910521
title: Low energy magnetic excitations on a new triangular-lattice antiferromagnet

description: Given the controversy about the magnetic ground state of the recently well studied triangular-lattice antiferromagnet (TLA) YbMgGaO4 due to Mg2+/Ga3+ disorder, we have synthesised a new TLA compound NdMgAl11O19 in which Nd3+ ions are arranged into perfect triangular lattice in the ab plane. Our previous polarised neutron diffraction and inelastic neutron scattering on powder samples have strongly indicated that this Ising-TLA material may be an ideal candidate to realise quantum spin liquid (QSL). We thus propose to carry out inelastic neutron scattering experiments on a co-aligned single-crystal sample (~2 g) at cold neutron chopper spectrometer LET, in order to study the low energy spin dynamic at the base temperature of a standard dilution refrigerator i.e. ~50 mK. We would request 7 days of beamtime at LET.
DOI: 10.5286/isis.e.rb1910521-1
title: Low energy magnetic excitations on a new triangular-lattice antiferromagnet

description: Given the controversy about the magnetic ground state of the recently well studied triangular-lattice antiferromagnet (TLA) YbMgGaO4 due to Mg2+/Ga3+ disorder, we have synthesised a new TLA compound NdMgAl11O19 in which Nd3+ ions are arranged into perfect triangular lattice in the ab plane. Our previous polarised neutron diffraction and inelastic neutron scattering on powder samples have strongly indicated that this Ising-TLA material may be an ideal candidate to realise quantum spin liquid (QSL). We thus propose to carry out inelastic neutron scattering experiments on a co-aligned single-crystal sample (~2 g) at cold neutron chopper spectrometer LET, in order to study the low energy spin dynamic at the base temperature of a standard dilution refrigerator i.e. ~50 mK. We would request 7 days of beamtime at LET.
DOI: 10.5286/isis.e.rb1900148
title: Nanoscale magnetic inhomogeneities in the quadruple perovskite manganite DyMn3O6

description: Following a recent beam time at WISH at ISIS, we have performed the first ever magnetic structure determination of the RMn3O6 quadruple perovskites. We have shown that for TmMn3O6 and YMn3O6, the magnetic structure is a collinear ferrimagnet, contrary to conventional theories of magnetic order in the manganite perovskites. However, DyMn3O6 shows no long-range order from neutron experiments, despite evidence of magnetism in dc magnetic susceptibility data. We predict DyMn3O6 is characterised of ferrimagnetic clusters, and based on a successful test experiment at ZOOM we propose a SANS experiment to directly observe these nanoscale magnetic inhomogeneities. This experiment will be paramount in fully understanding the magnetism of this new family of quadruple perovskite manganites, building the phase diagram of these systems, and enabling the completion of a high profile publication.
DOI: 10.5286/isis.e.rb1900148-1
title: Nanoscale magnetic inhomogeneities in the quadruple perovskite manganite DyMn3O6

description: Following a recent beam time at WISH at ISIS, we have performed the first ever magnetic structure determination of the RMn3O6 quadruple perovskites. We have shown that for TmMn3O6 and YMn3O6, the magnetic structure is a collinear ferrimagnet, contrary to conventional theories of magnetic order in the manganite perovskites. However, DyMn3O6 shows no long-range order from neutron experiments, despite evidence of magnetism in dc magnetic susceptibility data. We predict DyMn3O6 is characterised of ferrimagnetic clusters, and based on a successful test experiment at ZOOM we propose a SANS experiment to directly observe these nanoscale magnetic inhomogeneities. This experiment will be paramount in fully understanding the magnetism of this new family of quadruple perovskite manganites, building the phase diagram of these systems, and enabling the completion of a high profile publication.
DOI: 10.5286/isis.e.rb1910073
title: Search for spin liquid ground state in the disorder free triangular lattice KCeS2 and NaYbS2

description: Rare-earth delafossites were recently proposed as promising candidates for the realization of an effective S = 1/2 quantum spin liquid on the triangular lattice [1, 2]. In contrast to the most actively studied triangular-lattice antiferromagnet YbMgGaO4, which is known for considerable structural disorder due to site intermixing, both NaYbS2 and KCeS2 delafossites realize structurally ideal triangular layers with no distortions. The absence of magnetic order down to 270mK temperatures strongly suggests that NaYbS2 compounds may realize the long-sought spin-liquid ground state. We propose to investigate these systems by means of zero field (ZF) and longitudinal field (LF) µSR experiments to test for the presence of static magnetism and to investigate the nature of the magnetism (static or dynamic) magnetic  ground state.
DOI: 10.5286/isis.e.rb1910073-1
title: Search for spin liquid ground state in the disorder free triangular lattice KCeS2 and NaYbS2

description: Rare-earth delafossites were recently proposed as promising candidates for the realization of an effective S = 1/2 quantum spin liquid on the triangular lattice [1, 2]. In contrast to the most actively studied triangular-lattice antiferromagnet YbMgGaO4, which is known for considerable structural disorder due to site intermixing, both NaYbS2 and KCeS2 delafossites realize structurally ideal triangular layers with no distortions. The absence of magnetic order down to 270mK temperatures strongly suggests that NaYbS2 compounds may realize the long-sought spin-liquid ground state. We propose to investigate these systems by means of zero field (ZF) and longitudinal field (LF) µSR experiments to test for the presence of static magnetism and to investigate the nature of the magnetism (static or dynamic) magnetic  ground state.
DOI: 10.5286/isis.e.rb1910255
title: Proton mobility in hydrated melanin as a function of temperature

description: Electroceuticals is the attempt to speak the electrical language of the nerves to achieve higher treatment effect. Thus, the search is on to develop devices to enhance personalised healthcare. Part of creating such devices is selecting materials that  can interface between biology and computers. One such material is the skin pigment melanin since it is bio-compatible and sustains electrical current. Recently we obtained electrical measurements on melanin that showed that a major charge carrier, the proton, changes its conduction/mobility behaviour as a function of temperature and hydration. We wish to understand this change using quasi elastic neutron scattering, since it is excellent for probing proton dynamics. The key outcome is to extract proton dynamics (as a function of hydration and temperature) and then model the data. This may give insight into device design.
DOI: 10.5286/isis.e.rb1910255-1
title: Proton mobility in hydrated melanin as a function of temperature

description: Electroceuticals is the attempt to speak the electrical language of the nerves to achieve higher treatment effect. Thus, the search is on to develop devices to enhance personalised healthcare. Part of creating such devices is selecting materials that  can interface between biology and computers. One such material is the skin pigment melanin since it is bio-compatible and sustains electrical current. Recently we obtained electrical measurements on melanin that showed that a major charge carrier, the proton, changes its conduction/mobility behaviour as a function of temperature and hydration. We wish to understand this change using quasi elastic neutron scattering, since it is excellent for probing proton dynamics. The key outcome is to extract proton dynamics (as a function of hydration and temperature) and then model the data. This may give insight into device design.
DOI: 10.5286/isis.e.rb1910389-1
title: In-situ devitrification of a Zr-based metallic glass (Zr59.3Cu28.8Al10.4Nb1.5) produced by suction casting and 3D printing

description: Metallic glasses are alloys that do not exhibit long-range order. Samples of AMZ4 metallic glass (Zr59.3 Cu28.8 Al10.4 Nb1.5) have been produced using two different methods, namely suction casting and selective laser melting.The main objective of this experiment is to investigate the crystallization of AMZ4 metallic glass from the glassy state on printed and cast samples and to characterize the volume fraction, shape and size of the crystallites. This will be done through in-situ heating of the samples. The SANS data, alongside TEM micrographs, will allow us to construct a model to describe the aggregates, their size and distribution. A difference in the growth dynamics of printed and cast samples is expected since their initial state and oxygen content is different.
DOI: 10.5286/isis.e.rb1910558
title: Magnetic structure and spin excitations in the magnetic Weyl heavy fermion compound CeBi2

description: CeBi2 is a new magnetic Weyl heavy fermion compound which demonstrates the Kondo-type behaviour. It undergoes a transition to a complex antiferromagnetic ground state, and on theapplication of a magnetic field, a ferromagnetic-like state appears. Also, the magnetoresistancebehaviour of CeBi2 suggests the existence of non-trivial topological surface states (TSS) with aninverted band gap. So far, the spin dynamics of this magnetic Weyl semimetal are not explored byinelastic neutron scattering yet. Here we propose to investigate the anomalous spin excitations,especially linear Bosonic dispersion, related to the topological physics and spin-orbital coupling ofCeBi2 by inelastic neutron scattering experiments at the LET/MERLIN spectrometer. We will usesingle crystals of CeBi2 with dimensions of 6 x 2 x 1 mm.
DOI: 10.5286/isis.e.rb1910558-1
title: Magnetic structure and spin excitations in the magnetic Weyl heavy fermion compound CeBi2

description: CeBi2 is a new magnetic Weyl heavy fermion compound which demonstrates the Kondo-type behaviour. It undergoes a transition to a complex antiferromagnetic ground state, and on theapplication of a magnetic field, a ferromagnetic-like state appears. Also, the magnetoresistancebehaviour of CeBi2 suggests the existence of non-trivial topological surface states (TSS) with aninverted band gap. So far, the spin dynamics of this magnetic Weyl semimetal are not explored byinelastic neutron scattering yet. Here we propose to investigate the anomalous spin excitations,especially linear Bosonic dispersion, related to the topological physics and spin-orbital coupling ofCeBi2 by inelastic neutron scattering experiments at the LET/MERLIN spectrometer. We will usesingle crystals of CeBi2 with dimensions of 6 x 2 x 1 mm.
DOI: 10.25606/surf.578c6039-30e53556
title: The Cosmogrid Simulation: Statistical Properties of Small Dark Matter Halos (1024-077)

description: We present the results of the "Cosmogrid" cosmological N-body simulation suites based on the concordance LCDM model. The Cosmogrid simulation was performed in a 30 Mpc box with 2048³ particles. The mass of each particle is 1.28x10^5 Msun, which is sufficient to resolve ultra-faint dwarfs. We found that the halo mass function shows good agreement with the Sheth & Tormen fitting function down to ~10^7 Msun. We have analyzed the spherically averaged density profiles of the three most massive halos which are of galaxy group size and contain at least 170 million particles. The slopes of these density profiles become shallower than -1 at the inner most radius. We also find a clear correlation of halo concentration with mass. The mass dependence of the concentration parameter cannot be expressed by a single power law, however a simple model based on the Press-Schechter theory proposed by Navarro et al. gives reasonable agreement with this dependence. The spin parameter does not show a correlation with the halo mass. The probability distribution functions for both concentration and spin are well fitted by the log-normal distribution for halos with the masses larger than ~10^8 Msun. The subhalo abundance depends on the halo mass. Galaxy-sized halos have 50% more subhalos than ~10^11 Msun halos have. This is snapshot 077 of the 1024³ resolution collection.
DOI: 10.25606/surf.578c6039-8ddcff3a
title: The Cosmogrid Simulation: Statistical Properties of Small Dark Matter Halos (1024-088)

description: We present the results of the "Cosmogrid" cosmological N-body simulation suites based on the concordance LCDM model. The Cosmogrid simulation was performed in a 30 Mpc box with 2048³ particles. The mass of each particle is 1.28x10^5 Msun, which is sufficient to resolve ultra-faint dwarfs. We found that the halo mass function shows good agreement with the Sheth & Tormen fitting function down to ~10^7 Msun. We have analyzed the spherically averaged density profiles of the three most massive halos which are of galaxy group size and contain at least 170 million particles. The slopes of these density profiles become shallower than -1 at the inner most radius. We also find a clear correlation of halo concentration with mass. The mass dependence of the concentration parameter cannot be expressed by a single power law, however a simple model based on the Press-Schechter theory proposed by Navarro et al. gives reasonable agreement with this dependence. The spin parameter does not show a correlation with the halo mass. The probability distribution functions for both concentration and spin are well fitted by the log-normal distribution for halos with the masses larger than ~10^8 Msun. The subhalo abundance depends on the halo mass. Galaxy-sized halos have 50% more subhalos than ~10^11 Msun halos have. This is snapshot 088 of the 1024³ resolution collection.
DOI: 10.25606/surf.578c6039-b9f4ed89
title: The Cosmogrid Simulation: Statistical Properties of Small Dark Matter Halos (1024-076)

description: We present the results of the "Cosmogrid" cosmological N-body simulation suites based on the concordance LCDM model. The Cosmogrid simulation was performed in a 30 Mpc box with 2048³ particles. The mass of each particle is 1.28x10^5 Msun, which is sufficient to resolve ultra-faint dwarfs. We found that the halo mass function shows good agreement with the Sheth & Tormen fitting function down to ~10^7 Msun. We have analyzed the spherically averaged density profiles of the three most massive halos which are of galaxy group size and contain at least 170 million particles. The slopes of these density profiles become shallower than -1 at the inner most radius. We also find a clear correlation of halo concentration with mass. The mass dependence of the concentration parameter cannot be expressed by a single power law, however a simple model based on the Press-Schechter theory proposed by Navarro et al. gives reasonable agreement with this dependence. The spin parameter does not show a correlation with the halo mass. The probability distribution functions for both concentration and spin are well fitted by the log-normal distribution for halos with the masses larger than ~10^8 Msun. The subhalo abundance depends on the halo mass. Galaxy-sized halos have 50% more subhalos than ~10^11 Msun halos have. This is snapshot 076 of the 1024³ resolution collection.
DOI: 10.5286/isis.e.rb1820349
title: Nanostructures in hydrophobic deep eutectic solvents

description: Deep eutectic solvents (DES) are mixtures of organic salts and hydrogen bond donors, that form strongly hydrogen-bonded room temperature liquids. DES share many features with ionic liquids (ie. tunable physicochemical properties) which makes them viable green solvents that are less toxic than typical ILs. Recently a series of "hydrophobic" DES have been reported which do not mix with water, and are composed of menthol with long chain fatty acids. We have demonstrated that these solvents have internal nanoscale structure, and preferentially solubilise hydrophobic species. We wish to determine if these species swell the hydrophobic region of the solvent, and thus whether these solvents can be used to sequester species such as styrene, to alter reactivity ratios in co-polymerisations or to alter the micellisation of surfactants to control synthesis of mesoporous inorganic materials.
DOI: 10.5286/isis.e.rb1820349-1
title: Nanostructures in hydrophobic deep eutectic solvents

description: Deep eutectic solvents (DES) are mixtures of organic salts and hydrogen bond donors, that form strongly hydrogen-bonded room temperature liquids. DES share many features with ionic liquids (ie. tunable physicochemical properties) which makes them viable green solvents that are less toxic than typical ILs. Recently a series of "hydrophobic" DES have been reported which do not mix with water, and are composed of menthol with long chain fatty acids. We have demonstrated that these solvents have internal nanoscale structure, and preferentially solubilise hydrophobic species. We wish to determine if these species swell the hydrophobic region of the solvent, and thus whether these solvents can be used to sequester species such as styrene, to alter reactivity ratios in co-polymerisations or to alter the micellisation of surfactants to control synthesis of mesoporous inorganic materials.