cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1820358
title: Segregation Synergy of Mixed Surfactants in PVA Film

description: Our recent NR experiment have shown some fascinating interplay between surfactants and plasticisers in PVA film, which leads to dramatic changes in the surface segregation of each component and has important implications for their application in encapsulating detergents and food products.  Here we wish to go a stage further and address the synergy between surfactants in their adsorption on PVA film surfaces.  While this behaviour is well established in aqueous systems, this has not been explored for surfactants in a complex polymer matrix.  Since our earlier results show stark contrasts between the behaviour of surfactants in water and PVA, the results would not be trivial to predict. This work will be an important step in validating models for industrial use, which is a key goal of our wider research programme into molecular migration in complex and evolving polymer matrices.
DOI: 10.5286/isis.e.rb1820361
title: Understanding root architecture and water uptake of water use efficient wheat mutants using neutron and X-Ray CT imaging

description: Water scarcity is a serious problem bedevilling crop production in the vast majority of the agricultural ecosystem in the world. This is set to worsen in forthcoming decades as an increasing global population and the adverse effects of climate change which are set to negatively affect global water availability patterns. Production of plants with an improved ability to utilise the available water resources (Water Use Efficient) may provide a key to achieving future global water sustainability. This requires further understanding of root architecture and subsequent water uptake characteristics of plants. The aim of this study to study root architecture and water uptake of a wild-type (normal) and a water use efficient wheat mutant. This project is being carried out as part of an on-going PhD project at the University of Sheffield.
DOI: 10.5286/isis.e.rb1820474
title: Pressure Tuning of Sodium Battery Materials: PART II

description: This is a continuation proposal to the previous study (RB. 1720418) of NaCoO2. Even if the data analysis is still under process, the result could indicate that the transition temperature (T1) is indeed linearly decreasing with pressure. Since the transition temperature is correlated to the onset of diffusion, lowering this transition is remarkable from an application point of view. In this proposal, we aim to continue the study as a function of pressure by measuring the other transition (T2). From the known p-dependence of NCO lattice parameters and our already performed measurements we can estimate that at p = 90 kbar (= 3% lattice strain) will decrease the transition with 120 K. This means that the the diffusion coefficient could be increased by several orders of magnitude.
DOI: 10.5286/isis.e.rb1820518
title: Influence of cation ordering and Li content on solid solution behavior in LiNi0.5Mn1.5O4

description: In the search for suitable materials for applications in energy storage, properties such as capacity and cycling stability are of great importance in pushing battery technology forward and meeting the increasing demands for renewable energy applications. This experiment aims to study the promising high capacity material LixVO2F and structural related changes in the material to better understand how these influences the capacity and cycling stability. As for now, the structure of the material during electrochemical cycling is not well understood. A better understanding of the structural properties of the material is necessary to make improvements in the electrochemical performance related to energy storage.
DOI: 10.5286/isis.e.rb1900053
title: Neutron-induced Failures in Advanced Power and Digital Semiconductor Technologies

description: It is well known that atmospheric neutrons are one of the key threats to the reliability of electronic components. Effects related to radiation at sea level range from loss of information in digital memories to irreversible damage in power devices. The push towards electric mobility and autonomous driving, together with the ever-increasing integration of electronic chips inside modern cars, is making these issues more acute. The goal of this study is to improve the understanding of the failure mechanisms induced by neutrons in advanced power and digital semiconductor technologies used in the automotive industry, with ad-hoc experiments on devices used for power conversion and digital chips including memory elements of different types.
DOI: 10.5286/isis.e.rb1540008
title: NTC2015
DOI: 10.5286/isis.e.rb1720373
title: Superconducting Pairing Symmetry of Single Crystal Organic Superconductor lambda-(BETS)2GaCl4 Studied by muSR

description: Organic superconductor lambda-(BETS)2GaCl4 has attracted a great interest due to the low dimensionality, strongly correlated nature since it is lying near the dimer-Mott insulating phase, and link to the field-induced superconductivity of lambda-(BETS)2FeCl4.We recently observed a possible coexistence of s-wave and d-wave in a randomly aligned sample by muSR conducted at RIKEN-RAL Muon Facility. We applied TF 30 G and 60 G down to 0.3 K.  In the latter s-wave dominantly exist about 90% and another component, d-wave, might coexist within about 10%. If these are the case, we might observe much strong direct evidence of the coexistence of s-wave and d-wave in the good alignment single crystal samples. We would like to measure a long range TF-dependence in order to estimate the absolute value of penetration depth and terminate the discussion on the pairing symmetry which is still debatable.
DOI: 10.5286/isis.e.rb1800068
title: Chipir commercial access: NVIDIA #2

description: Commercial testing
DOI: 10.5286/isis.e.rb1800069
title: Identification of MgH2 in Mg-based electrode materials

description: The materials under investigation are potential candidates as electrode active materials for Mg-ion batteries. It is of paramount importance to have a deep structural characterization of this material and in particular the reactivity of this material with potential electrolytes. It is necessary to know the side reactions to better understand the chemistry behind it to improve the material. The key objective sought from this experiment is the identification of MgH2 in the material. It is known by some previous experiments that hydrid is likely to form due to the material reacting with the electrolyte. Due to the low x-ray scattering power of MgH2, neutron diffraction becomes an essential tool in order to get a complete picture of the materials and identify whether MgH2 remains in the material or not.
DOI: 10.5286/isis.e.rb1800074
title: NTC 2018 Proposal Example 4

description: Please Ignore. This is just for setting up ERA's ready for the Neutron Training Course
DOI: 10.5286/isis.e.rb1810052
title: The magnetic structure of LaMn7O12

description: Research into the quadruple perovskite manganites has expanded, owing to recent discoveries of technologically relevant properties and entirely novel electronic states. Through NPD we have found a universal magnetic structure in RMn7O12, where R = Ce, Nd, Sm-Er, and Y. Surprisingly, the published magnetic phase diagram of LaMn7O12 differs from all of the above. Specifically, LaMn7O12 was reported to have two magnetic phase transitions assigned to independent ordering of two Mn sublattices, as opposed to a single transition common to both - a puzzling observation that counters simple symmetry arguments. We have synthesised a number of LaMn7O12 samples, some of which display two transitions, and some just one. Here, we propose a NPD study to elucidate the microscopic, nuclear and magnetic differences between the two types of LaMn7O12, and complete our survey of this series of materials.
DOI: 10.5286/isis.e.rb1810296
title: Structure and properties of ammonium-doped water ice

description: The ammonium anion is comparatively soluble in ice and may also increase the solubility of associated cations that would otherwise not be easily accommodated in the crystal structure of ice. In previous work significant differences in the absolute unit-cell dimensions and in the thermal expansivity of water ice crystals grown from a solution of ammonium carbamate have been observed. The goal here is to evaluate the reproducibility of this observation in ice grown from other ammonium-bearing solutions and to test the hypothesis that ammonium can catalyse the transition from disordered to ordered ice in the same way that, for example, potassium hydroxide is known to do. The work has implications for the properties of ice crystallising from subsurface oceans inside icy moons, where ammonium-bearing solutions have been thought for many decades to be present.
DOI: 10.5286/isis.e.rb1810310
title: Completing the phase diagram of a 2D molecular antiferromagnet

description: Low-dimensional quantum magnetism continues to be of great theoretical and experimental interest as reduced dimensionality supports strong quantum fluctuations which can result in novel excitations and critical behaviour.  Here we propose to complete an investigation of the phase diagram of a series of molecular 2D quantum Heisenberg antiferromagnets with random exchange strengths. This is a project started at PSI by Dr Fan Xiao, where materials from the series (QuinH)2Cu(Br(1-x)Clx)4.2H2O with x &lt; 0.5 were successfully measured. Our recent measurement at ISIS has shown magnetic order in the x=1 member of the series, but the nature of the signal brings into question whether the system is ever quantum disordered.  We now seek to measure two final compounds with high Cl concentrations in order to complete our investigation of the phase diagram of the system.
DOI: 10.5286/isis.e.rb1810730
title: Low temperature studies of antiferroelectric, PbZrO3

description: Antiferroelectric materials are attracting extensive attention as potential energy storage devices with higher capacities and lower losses that either piezoelectric and ferroelectric counterparts. However, despite that these materials have been known for decades our understanding of these types of materials is still poor. Lead zirconate is perhaps the prototypical antiferroelectric perovskite. Despite extensive studies above room temperature the low temperature behaviour has attracted less attention. Recently our collaborator has performed ab initio calculations at 0 K. This work suggests that an improper ferroelectric phase is more stable at low temperature. This is exciting as this would be the first time that an improper phase of this type has been observed in a ABO3 perovskite. We therefore propose to perform a careful low temperature study in order to probe this potential phase.
DOI: 10.5286/isis.e.rb1820114
title: Complex structural modelling of amorphous [Au(SPh)]n and [M(1,2,4-triazole)2(H2PO4)2]n phase change coordination polymers for next generatio

description: Coordination polymers (CPs) with reversible phase changes between amorphous and crystalline states have recently become of interest for potential Phase-Change Memory applications. Efficient CPs have to exist in amorphous and crystalline phases with remarkably different optical, conductive or electrical properties which can be reversed by the application of an external stimuli to get the set/reset outputs (Fig. 1). Thus their physical properties are strongly affected by the presence or absence of long range order, defects or different connectivities. While the structures of the crystalline forms have been well characterized by traditional crystallographic approaches relying on the periodicity of the lattice, the atomic connectivity of CPs in the amorphous state is not yet understood. Thus, we propose to perform a total scattering experiment of the two promising CPs, [Au(SPh)]n and [M(1,2,
DOI: 10.5286/isis.e.rb1820119
title: Diffusion of model hydrocarbon species in a steady-state industrial zeolite cracking catalyst

description: ZSM-5 zeolites are used as additives in Fluidised Catalytic Cracking (FCC) units to increase the yield of LPG alkenes by conversion of gasoline-range hydrocarbons, forming a key link in the supply chain of these important feedstocks. Improving their yield is therefore a favoured route for meeting the current shortage of propene in the global petrochemicals market. Steam dealumination of the zeolite framework is known to result in changes in catalyst porosity over its operating lifetime in industrial use; these changes are believed to result in significant differences in the diffusion behaviour of hydrocarbon substrates between fresh and steamed zeolite. This proposal aims to compare the diffusion of propene and a model gasoline-range alkene (1-octene) in a simulated used catalyst to the behaviour previously observed in fresh zeolite (RB1810123).
DOI: 10.5286/isis.e.rb1820242
title: Hydrogen-bond dynamics of water in C-S-H, the binding phase of Portland cement

description: During the setting process of Portland cement, different mineral hydrates nucleate and grow, of which calcium silicate hydrate (C-S-H) is the most important binding phase. It is generally accepted that the poorly crystalline structure of C-S-H has layered disordered structure. Molecular modelling studies have reported the presence of confined water in the interlayer space and the external surfaces of C-S-H platelets. Despite these modelling advances, an experimental description of the water structure, dynamics and energetics within the different pores of C-S-H is still lacking. This proposal aims to elucidate the H-bond dynamics of water in C-S-H, using a well constrained synthesis protocol that allows accessing the different pores of the C-S-H structure. This study will be key to construct a complete picture of water structure and dynamics in the different pores of C-S-H.
DOI: 10.5286/isis.e.rb1820398
title: PEG-Deep Eutectic Solvents for Nanoparticle Synthesis

description: Deep Eutectic Solvents (DES) are complexes of organic salts and neutral hydrogen bond donors. They are tuneable, low volatility liquids that are environmentally benign and which have been used for a variety of nanoparticle syntheses. Previously we have studied the pre-organisation of metal ions in a choline chloride:urea DES which allows growth of nanoparticles under lower temperature and less alkaline synthesis conditions than in water, and where addition of water gives some control over the particle morphology. We have used a DES based on a short polymeric species, polyethylene glycol; PEG200:urea and PEG200:thiourea to grow metal oxide and sulfide nanoparticles. Here we wish to probe interactions between the PEG and urea components to understand why this solvent has a lower viscosity than ChCl:urea and to determine how metal ions are organised by a multidentate polymer component.
DOI: 10.5286/isis.e.rb1820527
title: Magnetic Spectrum of a New Spin Liquid with Heisenberg-Kitaev Interactions

description: We propose to continue our investigation of the magnetic excitation spectrum of the potential Kitaev spin liquid compound Li2RhO3. Moderate spin orbit coupling in the Rh4+ ion is expected to results in a ground state doublet which in combination with the honeycomb structure of RhO6 edge-sharing octahedral, gives rise to highly directional Kitaev interactions. The magnetic excitation spectrum of a powder sample of Li2RhO3 recently  collected at base temperature at LET revealed the magnetic signal at low wave vector extending up 10meV. In this experiment we wish to explore the magnetic excitations in Li2RhO3 at finite temperatures in order to distinguish the spin-waves contribution from the excitations caused by the Kitaev interactions and to estimate the energy range of the Kitaev term.
DOI: 10.5286/isis.e.rb1820534
title: Magnetic contrast NR to resolve MscL opening under PXG challenge: influence of transmembrane potential

description: In bacteria, mechanosensitive ion channels such as MscL protect cells against osmotic shock, but, as with all ion channels, they have the potential to act as an Achilles heel, by providing a target for antimicrobial treatments. It is thought that these work as pressure release valves and respond to an increase in membrane tension by opening. We will assemble planar tethered mimics of bacterial membranes using proteoliposomes prepared using cell-free expression of this ion channel. We will then challenge these membranes with an antimicrobial in an attempt to trigger the safety valves to open. The water that fills the pores in the open channels will change the neutron reflectivity of the layer, which we will measure in order to directly observe this triggering. The use of  gold and magnetic spacer layers enhances our sensitivity to these small density changes in the lipid membrane.
DOI: 10.5286/isis.e.rb1820546
title: Substrate-dependent structure of thin hydrogel films

description: Hydrogels are water-rich polymer networks made from natural or synthetic polymers, which are widely used in biomaterials, medicine and antifouling. We have developed PEG-based hydrogels which are grafted through UV-initiated free-radical polymerization, suitable for use in biosensing applications since they have low non-specific protein adsorption and permit controlled modification by ligands. The processing can be tuned to produce a given polymer mass per surface area, but growth rates vary between substrate types, and is 2-4 times faster on gold than on silicon; two substrate types which are important for biosensors. We will investigate how this affects the structure of the swollen hydrogels. The low polymer/water contrast in the wet polymer makes structural characterization difficult, but via H-D-substitution, neutron reflectometry can be used to determine the swelling and density.
DOI: 10.5286/isis.e.rb1820554
title: Surfactant Adsorption in Multi Metal Deposition Fingerprint Enhancement

description: Multi metal deposition (MMD) is a new latent fingerprint enhancement technique that is extremely effective on plastics, including drug wraps and explosives wrapping; it is also a potential reagent for the newly introduced polymer banknotes. Traditional Physical Developer involves deposition of a single metal (Ag) while MMD involves prior deposition of Au nanoparticles that act as nucleation sites for Ag deposition, resulting in enhanced visual contrast & greater recovery quality. MMD formulations include a non-ionic surfactant, whose presence is critical to stability and efficacy, but the means by which this is accomplished is not known: elucidating this is the key objective. We have recently demonstrated the capability of reflectivity to characterise the role of the surfactants on Ag. Here, we extend this capability to determine the structure and role of the surfactant (on Au) in MMD.
DOI: 10.5286/isis.e.rb1820569
title: Exploring Magnetic Excitation Spectra in Ba2CuTeO6

description: We propose to use MAPS to measure the excitation spectra of Ba2CuTeO6 and establish the magnetic coupling in this novel spin ladder system.
DOI: 10.5286/isis.e.rb1620005
title: Quantum spin dynamics in molecular based triangular antiferromagnet Li2AMo3O8 (A = In and Sc)

description: Recently new molecular based magnets Li2AMo3O8 (A = In and Sc), where Mo3O8 clusters form S = 1/2 triangular lattice Heisenberg antiferromagnet, were synthesized. Susceptibility, heat capacity, and 7Li NMR measurements reported that Li2InMo3O8 shows a long range magnetic order with so-called 120 degree structure at TN = 12 K, while Li2ScMo3O8 shows no magnetic order down to 0.5 K in spite of large Curie-Weiss temperature of -127 K. Magnetic heat capacity and magnetic entropy suggested that the ground state of Li2ScMo3O8 is quantum spin liquid. To understand the different ground state in In and Sc systems and nature of quantum spin liquid state, we propose to measure quantum spin dynamics in powder Li2AMo3O8 (A = In and Sc).
DOI: 10.5286/isis.e.rb1620044
title: A joint experimental and theoretical study of supercritical mixtures

description: In our daily life, we are aware that liquid and its vapour can coexist. As we increase the temperature and pressure, however, there is a point called the critical point where the phase boundaries vanish. The temperature and the pressure at the critical point are called critical temperature and critical pressure. Once the temperature and pressure of a system are above its critical values, it is called supercritical fluid and exhibits properties that are between of gas and liquid. These properties have led to enormous applications including production of essential oils and pharmaceutical products, green chemistry, nuclear reactors and formation of nano- and micro-particles. The project aims to be the first joint systematic experimental and theoretical study of the effect of mass and concentration in the microscopic structure and molecular motion in binary supercritical mixtures.
DOI: 10.5286/isis.e.rb1620072
title: Atomic and electronic structure of 6Li/7Li enriched binary lithium silicate glasses

description: Since local coordination state of lithium cation is important for functional lithium-containing glasses, deep understanding of the structure at atomic and electronic level is a fascinating issue. The revealing short- and intermediate-range structure and electronic structure in glasses will give us not only with important information for further potential of lithium in glasses, but also with implication in long-range ordering in glasses. We propose neutron diffraction with isotropic substitution (NDIS) measurements on Li2O-SiO2 glasses in order to derive reliable structural information. We prepare 7Li-enriched Li2O-SiO2 glasses, and null-Li2O-SiO2 glasses. By combining neutron diffraction data in a wide Q range (up to Q = 50 Å-1) with various experimental dataset, such as NMR, we can obtain real-space structure information with a high resolution of lithium-containing glasses.
DOI: 10.5286/isis.e.rb1700039
title: Constructing analogues of Gemini and oligomeric surfactants using polyamines

description: Gemini or oligomeric surfactants, where two or more alkyl chains and headgroups are connected via spacer groups, have interesting and potentially important properties which make them attractive for many applications. Difficulties in synthesis and purification have hampered their applications. This proposal is about emulating their properties through the formation of Gemini or oligomeric type surfactants by the interaction of a single alkyl chain surfactant with bola type connecting molecules, diamines or polyamines. We request here further SANS beam time to obtain the essential structural characterisation of such mixtures, to investigate the role of polyamine structure and MW on the self-assembly.
DOI: 10.5286/isis.e.rb1710180
title: Investigation of crystal field excitations in RRh3 (R=Pr and Nd) compounds

description: To determine the crystal fields of hexagonal RRh3 (R=Pr, Nd) compounds showing ferromagnetic transitions at TC=3 and 6 K, respectively, we plan to perform inelastic neutron scattering experiments with powdered samples. RRh3 crystallizes in the hexagonal CeNi3-type structure, where the R ions sit in two sites of 2d with D_3h and 4f with C_3v. In NdRh3, the magnetic entropy S_m reaches Rln2 at around TC, indicating the two-fold degeneracy of the Kramers doublet is fully released. On the other hand, S_m of PrRh3 at around TC is only 2/3 of Rln2, suggesting that magnetic order occurs only at the 4f site. Because the Pr ion is a non-Kramers ion with J=4, the  ground state could be a singlet or a doublet. Moreover, even in the doublet case, only z-component of the magnetic moment is active. They possibly lead to a peculiar magnetic structure different from that of NdRh3.