cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1810078
title: Crystal and Magnetic structure of CoFe3O5

description: A recent exciting development in magnetic materials was the discovery of a new iron oxide, Fe4O5, using high temperature and high pressure. A very recent structural study has reveal an incommensurate charge order at 150 K below which dimeron and trimeron like groups of Fe ions are formed. Using high pressure and temperature methods, we have synthesised a new analogue, CoFe3O5.   Magnetic susceptibility measurements reveal two magnetic transitions at 300 and 100 K, probably associated with long range magnetic order and spin canting respectively, We request 2 days on WISH in order to collect high resolution powder neutron diffraction patterns from a 50 mg sample over a wide temperature range (10-400 K). These data will be used to determine the crystal and magnetic structures and their thermal evolution.
DOI: 10.5286/isis.e.rb1810221
title: Using contrast variation small-angle neutron diffraction to characterize hybrid hydrogels of peptide amphiphiles and clay nanoparticles

description: We developed self-assembling peptide-based hydrogels containing two-dimensional clay nanoparticles. The clay nanoparticles are ultrathin nanomaterials having a high degree of anisotropy and functionality that results in enhanced surface interactions with biological molecules. However, due to the heterogeneous nature of these hybrid hydrogels and the contrast variation of both the peptide nanofibers and the clay nanodiscs, a technique such as SANS that will enable an accurate elucidation of the spatio-temporal orientation of the individual components constituting the bulk hydrogels is highly desirable. Therefore, we hope to measure the neutron scattering of a library of peptides and their hybrid hydrogels with clay nanoparticles.
DOI: 10.5286/isis.e.rb1810250
title: Detecting magnetic ground state in Sr3NiRuO6: A new member in spin chain family

description: Encouraged by many unconventional magnetic properties in the magnetically frustrated spin-chain compounds of the type A3MM'O6, we have recently synthesized a new member Sr3NiRuO6 in this group. Using two magnetic ions in this system, not only contemplate the spin-orbit coupling but also make this an integer spin-chain system opening a possibility of formation of Haldane gap. The sample is characterized by x-ray diffraction and magnetization measurements. Indication of two magnetic transitions and short range magnetic correlation are observed in the magnetization data. Hence, we propose to carry out zero-field and longitudinal field µSR studies on the polycrystalline sample of Sr3NiRuO6 which will provide direct information on the long range or short range magnetic ordering and internal magnetic field. This will shed light on the nature of the magnetic properties of this new compound.
DOI: 10.5286/isis.e.rb1810479
title: Probing superconducting state in newly discovered pnictide superconductor LaRu2As2 with muon

description: Study of pnictide superconductor is important to get further insight into the underlying physics of high temperature superconductors which do not follow conventional BCS theory. Newly discovered pnictide type superconductor without iron LaRu2As2 crystallizes in the body centered ThCr2Si2-type crystal structure with space group I4/mmm. Bulk superconductivity transition at 7.8 K is discovered in LaRu2As2. From the density functional theory calculation, the multiband nature of superconductivity is observed in calculated Fermi surface. We want to study zero-field (ZF), transverse field (TF) and longitudinal field (LF) to investigate microscopic superconducting properties, such as symmetry of electron pairing, carrier effective mass and time-reversal symmetry, of LaRu2As2 using MuSR spectrometer.
DOI: 10.5286/isis.e.rb1820095
title: Study of mixed biopolymers at the oil-water interface

description: Proteins are important in many applications ranging from the stabilisation of emulsions (oil-water interface) to foams (air-water interface). Understanding the relationship between structural properties of mixed proteins and their adsorption at the oil-water interface is vital in diverse phenomena, including food emulsion, detergency and the assembly of proteins into functional complexes. The aim of this proposal is the study of the sequentially adsorbed mixed layer of proteins at the oil-water interface. The composition of the adsorbed layer for a series of concentrations of the adsorbed monolayer and the bulk concentration will be determined and compared to our recently obtained data for the concurrently adsorbed mix layer.
DOI: 10.5286/isis.e.rb1820141
title: Investigation of superconducting ground state of quasi-one-dimensional superconductor Na2Cr3As3: A MuSR study

description: Cr-based superconductors provide a playground to understand the pairing mechanism in unconventional superconductor as they are strong candidate for multiband triplet pairing state. Recently, Mu et al. reported a new quasi-one-dimensional superconductor Na2Cr3As3 with transition temperature, Tc, of 8.6 K (Phys. Rev. Mat. 2, 034803 (2018)), to date this is the highest reported Tc in a, A2Cr3As3 (A: Rb, Cs, K), Cr-based superconductor. Smaller value of electronic heat capacity jump 0.69 below par for a BCS superconductor (= 1.43), which suggests the possibility of an unconventional nature to the superconductivity. Recently we have published two papers on musr studies of A2Cr3As3 (A=K and Cs, PRB(2015) & JPSJ (2017)). We plan to perform the MuSR study, both transverse field and zero field to understand pairing mechanism in Na2Cr3As3 and compare them to the K and and Cs based compounds.
DOI: 10.5286/isis.e.rb1820200
title: Non fullerene organic photovoltics

description: Organic solar cells (OPVs) are photovoltaic devices that can convert the energy from sunlight into electricity and have attracted much attention as a viable green energy source for the future. Over the past few years, organic photovoltaics (OPVs) employing non-fullerene, n-type small molecular acceptors have achieved significant progress benefiting from their tunable optical properties and electronic energy levels compared to conventional fullerene acceptor.  It is well accepted that the morphology of the photovoltaic blends of OPVs play an important role in determining the OPV performance. Both the nanoscale morphology in the lateral direction and the  vertical component distribution (i.e. vertical stratification) in the cross-section of photovoltaic blend films are important. We intent to use NR to explore the compositional depth profile of polymer:nonfullerene systems.
DOI: 10.5286/isis.e.rb1820359
title: Contrast variation SANS to understand drug directed assembly of multi lamellar liposomes

description: Recurring infection following dental interventions such as fillings is the most common reason for failure, leading to further treatments including root canal therapy, where the infected dental pulp and root tissue is removed and replaced with an inert substance such as dental cement.  Over half of root canal treatments still fail due to re-infection, leading to yet further treatment to remove the tooth.  To address this problem, we have developed a series of antimicrobial liposomes, and seek to use neutron scattering to understand how incorporation of the drug affects the structure of the liposomes.  We hope this will help to explain the differences in efficacy we have seen during our formulation development work, and accellerate progress in developoing formulations with different anytimicrobial drugs.
DOI: 10.5286/isis.e.rb1820377
title: Mapping of microstructural anisotropy of cementite in a sword bearing the "Ladder of the Prophet".

description: Our long-term aim is a detailed study of the forging procedures to produce high quality steel arms and armour in different parts of the world. It is our intention to investigate in depth the quality and the kind of steel used for their production. We already performed several neutron diffraction analysis of various categories of Indo-Persian steel artifacts from the Wallace Collection. The analyses suggest that anisotropy in cementite can be at the origin of the intricate patterns present on the surface of wootz artifacts (wootz is a patterned crucible steel, the so-called Damascus Steel"). The most famous pattern is the so called Ladder of the Prophet where a special pattern resembling the rungs of a ladder is present on the surface of the artifacts. Our goal is the spatial mapping of the cementite anistropy in this pattern through diffraction analysis.
DOI: 10.5286/isis.e.rb1820379
title: Vibrational dynamics of the formamidinium organic cation in mixed hybrid  inorganic-organic perovskites

description: This proposal request 2 days on TOSCA to determine the vibrational properties of the vibrational dynamics of the formamidinium organic cation in mixed hybrid inorganic-organic perovskites MA1-xFAxPbI3 (x = 0, 0.25, 0.50, 0.75 and 1.0). The proposed measurements will complement a separate study of the diffusional dynamics in the same system, using quasielastic neutron scattering techniques at the ILL. In addition to the scientific value of the planned research, the proposed experiment will also be used as a "student study" in a neutron spectroscopy course within the Swedish National Graduate School in Neutron Scattering (SwedNess) and, therefore, would need to be scheduled on November 26, 2018.
DOI: 10.5286/isis.e.rb1820448
title: Possibility of spin liquid state in Co substituted FeSi

description: Quantum spin liquid (QSL) is an ordered spin state which has been destroyed by quantum fluctuations at low temperatures. Low energy excitations of spin liquids are charge neutral spin-1/2 fermions called spinons. These exotic quantum states of matter are helpful in the field of quantum computing, data storage and in understanding high Tc superconductivity. FeSi behaves like rare earth Kondo insulator. Resistivity of FeSi is metallic at room temperature and shows activated behavior at low temperatures. Cobalt substituted FeSi shows Metal to Insulator Transition (MIT) at 2%. Below MIT concentration and low temperatures,  unbalanced count of electrons coupled with  under compensation of moments yield exotic properties at low temperatures such as spin liquids & non-fermi liquid. MuSR coupled with thermodynamic measurements is expected to throw light on this scenario.
DOI: 10.5286/isis.e.rb1820488
title: Total scattering of Zintl phase deuterides CaSiD1.3, BaSiD1.9 and SrGeD1.3

description: The Zintl phase hydrides CaSiH1.3, BaSiH1.9 and SrGeH1.3 exhibit hydride anions in alkaline earth metal voids as well as hydrogen bound to the polyanions formed by silicon / germanium. The latter case is especially rare making the characterisation of this element hydrogen bond fundamental. Literature discusses it controversially from a short covalent bond to a long bonding distance with only a weak interaction. Our group's Rietveld refinement of crystal structure models using neutron powder diffraction data support the covalent picture, but the results are not unambiguous. Furthermore, the hydrogen site bound to the p-block element shows a severe non-stoichiometry and, thus, local effects become important for the structure description. A pair-distribution function (pdf) analysis directly accesses the desired bond length and, thus, helps to extend our knowledge of Zintl phase hydrides.
DOI: 10.5286/isis.e.rb1820505
title: Inner structure of nanoparticles for agricultural applications

description: The development of new nanomaterials for agricultural and environmental applications is a topical field.  To control loading of the bioactive agents and their subsequent release, it is paramount to develop synthetic strategies of well-defined polymeric nanocarriers. Standard characterisation techniques such as DLS and electron microscopy provide useful information on the average size, polydispersity and shape of the nanoparticles but are unable to characterise the inner structure. By using SANS and contrast variation, the proposed experiment aims to develop strategies that could help optimising the properties of the nanocapsules, further control release of the herbicides, and in this way, increase the effectiveness of the nanopesticides in relation to conventional systems.
DOI: 10.5286/isis.e.rb1620078
title: Solvation structure of propane/propene in [C4mim][NTf2] ionic liquid

description: Supported ionic liquid membranes offer potentially lower-energy alternatives to cryogenic distillation for the separation and isolation of light gas olefins (ethene and propene) which are the only sources of starting materials to make polythene and polypropylene.  This study will identify which features of the ionic liquid are responsible for differences in the solubilities of propane and propene in a key model ionic liquid. This will help gain understanding how the gases dissolve in the liquids, providing information that can direct the development of better liquid membranes for energy and cost-efficient recovery of these gases.
DOI: 10.5286/isis.e.rb1620139
title: Ferromagnetic ordering in -[Lanthanide(III)-Radical]n- coordination polymers

description: The recently synthesised molecular magnet  [Sm(hfac)3(boaDTDA)]n is the first metal complex of a thiazyl-based neutral radical ligand to exhibit ferromagnetic ordering, with Tc =3 K. This is of special interest, not only as it increases the relatively small number of radical ferromagnets yet discovered, but as its cooperative properties appear to realise a model developed by McConnell which ascribes intermolecular ferromagnetic interactions to overlaps from regions with opposite spin density. Here we propose the first muSR study of a fascinating class of magnetic materials based on [Sm(hfac)3(boaDTDA)]n. Our aims are to probe the transition to the magnetically ordered regime(s) in the Sm-based system, along with the related dynamics, and then to investigate an analogous system where the lanthanide ion is La(III) and whose magnetic ground state is currently unknown.
DOI: 10.5286/isis.e.rb1620149
title: The structure evolution of C6F6-C6D6 under high pressure

description: Pressure induced polymerization of simple molecules is evidenced to be a novel method to construct functional carbon materials. Recently, by controlling the decompression rate, the crystallized nanothread can be obtained by compression of the benzene which brings new chance for this area. The C6F6-C6H6 complex can form the alternating face-to-face stacking structure by strong electrostatic interaction and by compressing this complex, the ordered nanomaterial with fluorine atom modified can be expected. Our Raman, IR and TEM results show the C6F6-C6D6 can form a polymer which has a 2D lattice structure with nanometer size ordering around 18 GPa. To understand the reaction process, the crystal structure under high pressure is very important. In this proposal we plan to measure the in-situ neutron diffraction for the analysis of the structural evolution of C6F6-C6D6 under high pressure.
DOI: 10.5286/isis.e.rb1620166
title: Scaling Model for the adsorption of macromolecules at the oil-water interface

description: The aim of this proposal is the application of the scaling model for the adsorption of proteins at the oil-water interface. The adsorbed amount for a series of oils as a function of protein concentrations will be determined at room temperature and the scaling function will be calculated in addition to full structural determination of the protein for three different oils.
DOI: 10.5286/isis.e.rb1620265
title: Atomic structure of amorphous alumina Al2O3

description: Solid alumina Al2O3 has many industrial applications.  Recently it was found that porous anodic alumina film formed by anodizing aluminium in an appropriate acidic/alkaline solution is a typical self-ordered nanoporous material extensively used for developing functional nanodevices.  The atomic structure of porous anodic alumina remains unclear.  Using high-energy x-ray diffraction we have found that the structure factors of liquid and porous alumina are quite similar except for significant small-angle scattering in the latter case.  Small x-ray weighting for O-O correlations is the main problem to generate reliable structural model for amorphous alumina from atomic to nanoscale.  Consequently, we are asking one (1) day on NIMROD to measure 5 samples of mesoporous amorphous alumina.
DOI: 10.5286/isis.e.rb1700085
title: Electron-driven solvent segregation in Li-NH3-MeNH2

description: We request 4 days Rapid Access on MAPS to finalise the investigations in our recent experiment, RB1710214. This experiment on phase-separated metal-amine liquids proved to be successful, but being the first time these systems have been measured on MAPS we needed to overcome a few hurdles that unfortunately resulted in data that are not-quite publishable (see experimental report for RB1710214). Nevertheless, we were extremely pleased to see that MAPS is an ideal tool for examining phase-separation in these multi-solvent systems, and believe that with 4 days further time on the instrument, this study can be completed. The interest in these systems stems from their ability to undergo a metal-insulator in the liquid phase, with an intervening region of liquid-liquid separation.
DOI: 10.5286/isis.e.rb1710022
title: Water-Trigonelline interactions: Relevance for coffee

description: The alluring aroma of steaming hot coffee just brewed from freshly roasted beans can drag sleepers from bed and pedestrians into cafés. But underlying this seemingly simple beverage is a profound chemical complexity that demands detailed knowledge of its composition. Trigonelline is an important bioactive component of coffee, being the most substantial element that contributes to undue bitterness in coffee. Its interactions with water are largely unknown, and whether or not this molecule interacts preferably with water through hydrogen bonding, or binds to other trigonelline molecules through electrostatic interactions, is still an open issue. The results of the proposed experiment will shed light on trigonelline-water interactions at the atomistic level, and will provide the required knowledge to improve the extraction efficiency of trigonelline during the coffee making process.
DOI: 10.5286/isis.e.rb1720402
title: Structure Direction from Electrons in the Presence of the 'Alkalide Option': Across the metal-insulator transition in LiNa-MeNH2

description: We request 5 days on SANDALS to investigate the structural effect of expanded metals in the LiNa-MeNH2 system at three different concentrations. The interplay between electron-solvation and on-site trapping is of fundamental interest in studying electron correlations in solution. This proposal concerns a system known to exhibit a transition between electrolyte and metal, with an initial trapping of electron density on sodide (the unusual negative oxidation state of sodium, Na-) giving rise to metallisation at higher concentration. This alkalide-metal transition is thought to be accompanied by stark structural changes in the liquid, as with metal-ammonia solutions, but no experimental data for this is yet available.
DOI: 10.5286/isis.e.rb1720497
title: The local environment and nuclear dynamics of hydrogen in corannulene

description: Corannulene, C20H10 is synthetic molecule sharing many similarities with fullerene, like charge transfer capabilities, a bended shape and the possibility to be intercalated by alkali metals. All these similitudes, combined with previous calculations and recent experiments, make this molecule a promising system for hydrogen storage. Like fullerene, intermolecular interactions are prevalently van Der Waals and a phase change is expected above room temperature, occuring before the melting point (270 C). With this experiment we seek to investigate for the first time the hydrogen momentum distribution across the transition and up to the melting point.
DOI: 10.5286/isis.e.rb1800067
title: Understanding transition metal, oxygen and proton local order in proton conducting oxides

description: Proton conducting materials have received widespread attention in recent years, due to their rich potential in the areas of energy related research, sensors and membranes. Here, we continue our studies into the scandium doped barium titanate system in order to understand the proton conduction pathway in the cubic and hexagonal structure variants. Total scattering measurements are required on representative systems (x=0.2 and x=0.7 in BaScxTi1-xO3-delta) to probe local metal, oxide and proton ordering in the host and hydrated samples. We have also been able to synthesise a metastable cubic form of the x=0.2 material, which will allow direct comparison of the two structure types with identical protonation state. A fundamental study of this kind is key for future candidate material identification and development.
DOI: 10.5286/isis.e.rb1800075
title: NTC 2018 Proposal Example 5

description: Please Ignore. This is just for setting up ERA's ready for the Neutron Training Course
DOI: 10.5286/isis.e.rb1800084
title: NTC 2018 Proposal Example 14

description: Please Ignore. This is just for setting up ERA's ready for the Neutron Training Course
DOI: 10.5286/isis.e.rb1800092
title: The structure of water around graphene oxide nanoparticles

description: Graphene oxide (GO) is an important technical material. It forms a potential route to the production of chemically modified graphene and is easily produced from graphite. Although insulating the electrical conductivity of graphene oxide can be recovered by reduction. The formation of GO dispersions in solvents is important both during processing and understanding the interaction between GO and solvents will influence subsequent applications for example, liquid crystals. It is the goal of this rapid access proposal therefore to determine the structure of a common liquid solvents (water) surrounding the GO nanoparticles. In this proposal we will look at the structure of very concentrated GO suspensions. We aim to provide unequivocal measurement of the structure of water surrounding GO and use this experiment to develop further studies of GO in a range of different solvents.
DOI: 10.5286/isis.e.rb1810002
title: Mapping the stress & phase evolution across the interface between dissimilar metallic alloys  Phase 3

description: Spray forming of thick claddings of dissimilar metallic alloys that have different material properties give rise to significant residual stresses developed across the interface that can cause macroscopic distortions and cracking which may lead to delamination during and/or after manufacture. In this study, we intend to use ex situ neutron diffraction to map the stress and phase distribution evolution in dissimilar steel preforms when subjected to thermal cycling to assess the integrity of the interfacial bonding. Crack propagation/formation along the interface will also be explored using neutron imaging. This will assess the capability of the preforms to withstand downstream thermo-mechanical processing in a quantitative manner and provide guidance on the limits of process parameters to spray form dissimilar metallic alloy components with high integrity interfacial bonding.
DOI: 10.5286/isis.e.rb1820096
title: Improved conversion of biomass-derived γ-valerolactone to butene over a new Nb-based catalyst

description: We request 7 days on TOSCA to carry out inelastic neutron scattering (INS) study of a multifunctional catalyst (NbAlZSM-5) for the efficient cleavage of C-O bonds and of C-C bonds for the conversion of biomass-derived gamma-valerolactone (GVL) to butene. The proposed study will investigate the vibrational spectroscopy of the catalyst, adsorption of guest GVL molecules and any possible reaction intermediates on catalyst surface. In particular, this study aims to reveal the roles of surface Nb sites and Si-O(H)-Al groups in the binding to guest molecules and in the catalytic reactions. This recently-discovered multifunctional catalyst by our group exhibit extremely high activity and selectivity for the conversion of GVL to butenes at mild conditions with significant potential market value.