cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1910639
title: The Orientation and Conformation of an Enantiomeric Pair of 310 Helical Peptides within Supported Lipid Bilayers

description: We wish to investigate the interactions between peptide mimics of peptaibols, a highly active class of natural antimicrobial peptide, and membranes. In particular we are focusing on how the membrane affects the shape of the peptides, and how the peptides alter the positioning of the lipids in the membrane. We will assess the effect of an enantiomeric pair of peptides (peptides of opposite handedness) on membranes (composed of lipids that themselves have a "handedness") by using neutron reflectometry (NR). The effect of lipid handedness on other molecules in the membranes is widely disregarded, but we recently found that lipid handedness does cause differences in the ways that enantiomeric peptides interact with membranes. We would therefore like to use NR to achieve detailed structural understanding of changes in membrane structure after the peptides embed in the membranes.
DOI: 10.3886/e107147v4-11103
title: The Rise and Fall of Pellagra in the American South

description: This is the replication package for "The Rise and Fall of Pellagra in the American South" by Karen Clay, Ethan Schmick, and Werner Troesken The Journal of Economic History, Vol. 79, No. 1.
DOI: 10.5286/isis.e.rb1520241
title: Impurity substitution effect on magnetic orderings in frustrated triangular lattice multiferroic delafossite AgFe1-xAlxO2

description: We propose to perform neutron powder diffraction experiments on the frustrated triangular lattice anitferromagnet AgFe1-xAlxO2 on WISH. Recently, we have studied magnetic orderings and dielectric properties in the undoped AgFeO2, which exhibits cycloid magnetic ordering concomitant with a ferroelectric polarization. [N. Terada et. al, PRL 109 097203 (2012)] The polarization can be understood by the extended inverse Dzyaloshinskii-Moriya mechanism. For further understanding of the theory, additional experimental facts to compare different magnetic orderings with ferroelectricity are necessary. The doped systems can be expected to show drastic change in magnetic ordering/symmetry due to disturbing delicate balance of strongly frustrated exchange interactions in AgFeO2. In this study, we would like to investigate how magnetic orderings are changed by nonmagnetic impurity doping.
DOI: 10.5286/isis.e.rb1520250
title: Pressure effect on multiferroicity in RbFe(MoO4)2 investigated by neutron diffraction under high-pressure and high-magnetic-field condition

description: We propose to perform neutron diffraction experiments under high-pressure and high-magnetic-field on multiferroic RbFe(MoO4)2 (RFMO) using WISH in combination with a compact-clamp-cell and 14T-magnet. The triangular lattice antiferromagnet RFMO is a well known multiferroic compound. A magnetic field along a axis induces some ferroelectric/paraelectric phases with different magnetic orderings. When pressure is applied above 2 GPa, the crystal structure is changed from trigonal to monoclinic. We anticipate that the 120 degrees magnetic structure in ambient pressure is modified to an incommensurate structure and the field-induced phase transitions are also modified by pressure due to the symmetry lowering. In this study, we investigate pressure effect on the field-induced-phase transitions by neutron diffraction under pressure up to 2.7 GPa and magnetic field 13.5 T with a single crystal.
DOI: 10.5286/isis.e.rb1520268
title: Local Structure in (K,Na)NbO3 Piezoelectric Ceramics

description: KxNa1-xNbO3 (KNN)-based solid solutions are promising lead-free piezoelectrics for ceramic actuators.  In this system, the long-range order of octahedral rotations and ferroelectric displacements coexists with significant local disorder of both types of displacements.   Industrially relevant KNN compositions are those around the morphotropic phase boundary (MPB) at x=0.5 that separates polar orthorhombic (O) and monoclinic (M) structures.   On heating, both phases transform to a tetragonal (T) polymorph.  Enhanced piezoelectric properties are observed at this polymorphic phase boundary (PPB), but the exact role of this PPB in the enhancement of a piezoelectric response remains unclear.   The goal of the proposed experiments is to provide critical neutron total scattering data to determine the relationships between the local and average atomic displacements across the MPB and PPB.
DOI: 10.5286/isis.e.rb1520280
title: Investigations of some ruthenates with extended superexchange pathways

description: The superexchange interaction - in which the intervening oxygen mediates magnetism between two partially filled d shells- is well described by the semi-empirical Goodenough-Kanamori rules. Recently, a few material classes have come to the fore, where magnetism is mediated solely through -O-O- bonds. These systems of the form A3A'RuO6 ( where A = Ca, or Sr, and A' = Li or Na) with extended superexchange pathways are interesting, since they mandate a revisit of the Goodenough Kanamori rules, and also shows  appreciably large transition temperatures in spite of the inherent frustration dictated by the lattice. We propose a temperature dependent investigation of these systems using elastic and inelastic neutron scattering, to critically evaluate their magnetic structures, as well as  the nature of magnetic excitation's in these materials.
DOI: 10.5286/isis.e.rb1520296
title: Magnetic phase transition in lightly doped LiGa1-xInxCr4O8

description: Magnetic frustration - the inability to mutually satisfy all magnetic interactions in a system - is the source of many interesting phenomena, including spin liquids and ices. In the spinel oxide materials LiGa1-xInxCr4O8, frustration arises from the corner sharing lattice of size-alternating Cr3+ tetrahedra. This proposal focuses on the composition LiGa0.95In0.05Cr4O8 (x = 0.05), which has been suggested to lie on the other side of a tricritical point from its parent composition (x = 0). Whereas x = 0 reveals considerable magneto-structural complexity at low T, x = 0.05 shows only a single second order magnetic transition. The magnetic structure, however, remains unknown. We aim to determine this structure by neutron diffraction on Wish, and the excitation spectrum by neutron spectroscopy on MARI. We also hope that in doing so, we may shed light on the more complex parent composition.
DOI: 10.5286/isis.e.rb1520401
title: Determination of the low temperature Crystallographic and magnetic structures of TlCoCl3 and TLFeCl3

description: TlCoCl3 and Tl FeCl3 undergo structural phase transition  at T1= 165K, respectively T1= 179K and T2=75 K, respectively 79 K. The unit cell stay hexagonal but the basic unitcell of a x a x c are enlarge by a factor aV3, respectively 4a by lowering the temperature.The proposal concerns the determination of the details of the low temperature structure of both compound at 40 K. This structure is most likely modulated. The modulation removes the structural disorder found in the aV3 phase. We propose to obtain structural data over the complete reciprocal space. At T=40 K and 85K for TlFeCl3 and TlCoCl3.The magnetic structure and ordering of TlCoCl3 will be studied at 2K and 30K.We expect to observe diffuse nuclear scattering based on the 4a x 4a x c super cell to be present in the data set of the aV3 x aV3 xc unit cell at 85K. The magnetic behaviour will be clarified by these results
DOI: 10.5286/isis.e.rb1520447
title: Muon-spin rotation and relaxation study on the quasi-one-dimensional compounds Ca3LiRuO6, Ca3NaRuO6, and Sr3NaRuO6

description: The quasi-one-dimensional compounds belong to systems exhibiting complicated competing magnetic interactions. Dimensionality of real compounds is not determined straightforwardly from their crystal structure. Indeed, in spite of the one-dimensional (1D) structural nature of the quasi-1D (Q1D) cobalt oxides An+2Con+1O3n+3 (A=Ca, Sr, and Ba with n=1?5), a two-dimensional (2D) antiferromagnetic (AF) transition has been clearly detected below 100 K exclusively by a positive muon-spin rotation and relaxation (µSR) technique. The 2D magnetic nature has also been confirmed by high-pressure µSR experiments. Here we propose to study the microscopic magnetic nature of the Ru-Q1D compounds by means of µSR, which is very sensitive to the local magnetic and structural environments, because the implanted µ+?s experience the magnetic field generated mainly by their nearest neighbours.
DOI: 10.5286/isis.e.rb1600020
title: Optimisation of a novel biosensor: the structure of the sensing layer
DOI: 10.5286/isis.e.rb1820603
title: Magnetisation configuration in ferromagnetic topological insulator superlattices

description: Topological insulators (TIs) are one of the most important recent discoveries in condensed matter physics. Their dissipationless conduction and large spin-orbit coupling make TIs particularly suited for new spin and spin-orbit devices.Control of the surface state is essential if these materials are to be used for new devices.We are interested in producing TI based heterostructures of different materials to enable a high degree of control and tunability of the TI interface. Here we intend tailor the properties of doped TIs through fabrication of superlattices based on layers with different FM dopants. In particular we intend to study if proximity to a Dy-doped interface can suppress low temperature magnetic fluctuations in weakly doped Cr-doped layers. Weakly doped Cr layers exhibit the Quantum Anomalous Hall effect at very low temperatures despite having a TC orders of magnitude higher.
DOI: 10.5286/isis.e.rb1869022
title: Ceramide conformational thermotropic behaviour within the skins long periodicity phase

description: The stratum corneum layer of the skin acts as a barrier between the body and the external environment. This is achieved by corneocytes encased in a lamellar lipid matrix, which provides the only continuous pathway through the barrier. Skin diseases occur primarily due to alterations in the lipid matrix, which in turn compromises the lipid packing and the barrier capability. One common alteration is a decrease in lateral packing density, which can encourage lipids to rearrange and adopt different conformations, thus an additional factor that affects the barrier function. In this experiment we will identify the position of both ceramide carbon chains, when in the highly dense arrangement seen in healthy skin, and in the lesser dense arrangement that is found at higher concentrations in diseased skin. The results will provide information on the differences between healthy and diseased skin.
DOI: 10.5286/isis.e.rb1910143
title: Understanding low temperature Nd ordering and double magnetization reversal in NdFeO3, perovskite

description: We aim to understand magnetization reversal phenomenon, observed in the NdFeO3 perovskite, by deriving the evolution of Nd3+ and Fe3+ moments ordering from neutron diffraction study in the temperature range of 50  1.5 K by using the GEM diffractometer. Our dc magnetization study shows Fe3+ spin reorientation over~180 -120 K, consistent with the literature. Interestingly, for the first time, magnetization reversals from positive to negative at 6.3 K and then negative to positive at 4.3 K, resulting in double magnetization compensations have been found. The correlation of this peculiar observation with rare-earth (Nd) ion ordering has not been understood so far. The outcome of the proposed study would be essential to give a first microscopic understanding of the double magnetization reversal phenomenon which has potential for its application in magnetic memory and spin resolving devices.
DOI: 10.5286/isis.e.rb1910161
title: Investigation of Ho ordering and its role in magnetization compensation in garnet, Ho3Fe5O12

description: The garnet system Ho3Fe5O12 (HIG), which is ferrimagnet below 567 K, shows magnetization compensation phenomenon at 138 K (Tcomp) and another magnetic transition around 55 K corresponding to a non-collinear ordering of Ho sublattice. However, there is a discrepancy about the ordering of Ho ion with contradicting reports of Ho ordering at around 55 and 138 K. We propose to carry out neutron diffraction experiments in the temperature range of 5  200 K on polycrystalline HIG using GEM diffractometer to resolve the mystery of Ho ordering. The outcome of the proposed experiment will establish the role of rare-earth (Ho) magnetic ordering and its possible coupling with lattice distortions in achieving the magnetization compensation in HIG. It may provide a mean to tune the Tcomp towards room temperature of such technologically important materials with possible applications in spintronics.
DOI: 10.5286/isis.e.rb1910353
title: Gelation of oxidised cellulose nanofibrils with industrially relevant anionic surfactants

description: This proposal aims to investigate the interaction of oxidised cellulose nanofibrils (OCNF) and anionic surfactants, such as sodium laureth sulphate (SLES) and sodium lauroyl sarcosinate (SLS ), in order to find new more environmentally friendly rheology modifiers for possible applications in personal care or agrochemicals. OCNF and anionic surfactants are both negatively charged species, hence nanofibrils and surfactant species experience strong electrostatic repulsions in solution, influencing the structural and rheological properties of the blend. Our earlier work has studied model surfactant sodium dodecylsulfate extensively, but SLS and SLES form stronger gels with OCNF. Here we aim to study the structures formed by these anionic species and OCNF in solution, to identify the interactions which lead to the observed improvement in gel properties.
DOI: 10.5286/isis.e.rb1910397
title: Phase transformation stress in titanium alloys in additive manufacturing

description: Residual Stresses are a big challenge in 3D printing. They develop because the deposited material cools down, but it cannot shrink.One of the most widely used materials in 3D printing is the titanium alloy called "Ti64", which has a special material characteristics in terms of stress.Ti64 is very strong and can therefore develop very large stress without failing.When the material cools after the deposition, it shrinks due to thermal contraction, as any other metal. However, at 1000 degree the crystallographic structure changes (from beta to alpha). The low temperature crystal is much smaller, which further increases the residual stress significantly.We started to use a different titanium alloy (Ti5553), which does not undergo this phase transformation and we would like to investigate the unit cell volume of the crystals.
DOI: 10.5286/isis.e.rb1910451
title: Warm Polar Cloud Chemistry: Can the Halogen "explosion" effect cloud droplet chemistry?

description: The oxidative processing of pollutants in Polar clouds affects droplet size and optical properties. Polar clouds contain naturally occurring organic lipids forming organic films on the droplet. Oxidation and removal of this film can cause cloud evaporation or new cloud formation. Polar cloud chemistry unusually involves bromine oxides. In this work, we will study the kinetics of HOBr with the surface active lipid,POPC and material extracted from atmospheric filters. Specifically, we will (a) demonstrate that a common aqueous cloud oxidant, HOBr, can penetrate deep into the organic film and remove the film, (b) calculate the effect of the reaction on the hygroscopic properties of a cloud droplet and demonstrate removal of the organic film may cause a cloud to evaporate, (c) measure the kinetic rate constants for film oxidation and assess atmospheric relevance  relative to ozone oxidation.
DOI: 10.5286/isis.e.rb1910550
title: Unravelling the thermal denaturation and stability of the solution structures of industrially-important antibodies with and without glycans

description: The glycosylation of glycoproteins is a major determinant of their stability, and glycans also affect their aggregatibility (precipitation). An understanding of this is essential for improving manufacturing processes. Our extensive background in glycosylation and scattering (see below) indicates that we are ideally positioned to investigate antibody glycan structures in detail. Our overall aim is to identify how the solution properties of glycans affect antibody manufacture. Following our successful comparison of glycosylated and deglycosylated IgG antibodies by neutron and X-ray scattering and ultracentrifugation, we are now performing their atomistic modelling. In this proposal, to identify the consequences of deglycosylation on stability, we request neutron scattering data to study the structures of deglycosylated antibodies at higher temperatures during denaturation experiments.
DOI: 10.5517/ccdc.csd.cc21qlds
title: CCDC 1898545: Experimental Crystal Structure Determination

description: Related Article: Tomáš Chlupatý, Michal Bílek, Jan Merna, Jiří Brus, Zdeňka Růžičková, Thomas Strassner, Aleš Růžička|2019|Dalton Trans.|48|5335|doi:10.1039/C9DT00880B
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc21qlft
title: CCDC 1898546: Experimental Crystal Structure Determination

description: Related Article: Tomáš Chlupatý, Michal Bílek, Jan Merna, Jiří Brus, Zdeňka Růžičková, Thomas Strassner, Aleš Růžička|2019|Dalton Trans.|48|5335|doi:10.1039/C9DT00880B
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc21qlgv
title: CCDC 1898547: Experimental Crystal Structure Determination

description: Related Article: Tomáš Chlupatý, Michal Bílek, Jan Merna, Jiří Brus, Zdeňka Růžičková, Thomas Strassner, Aleš Růžička|2019|Dalton Trans.|48|5335|doi:10.1039/C9DT00880B
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc21tqd0
title: CCDC 1901552: Experimental Crystal Structure Determination

description: Related Article: Tyler A. Bartholome, Kristen R. Bluer, Caleb D. Martin|2019|Dalton Trans.|48|6319|doi:10.1039/C9DT01032G
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc21tqf1
title: CCDC 1901553: Experimental Crystal Structure Determination

description: Related Article: Tyler A. Bartholome, Kristen R. Bluer, Caleb D. Martin|2019|Dalton Trans.|48|6319|doi:10.1039/C9DT01032G
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5286/isis.e.rb1520118
title: Proving the succesful synthesis of the chemically-ordered L10 FeNi phase

description: The tetragonal chemically-ordered L10 FeNi phase has great potential for advanced permanent magnet applications due to its compelling magnetic properties, low cost and availability of its constituent elements. While L10 FeNi is found in meteorites, bulk synthesis has not been achieved due to its low order-disorder temperature of 320°C, below which phase formation is kinetically limited. In this research we explore pathways to synthesize L10 FeNi in earthly timeframes. Preliminary neutron testing of our samples has provided initial evidence of successful formation of a tetragonal FeNi phase, but chemical ordering has not been detected. Additional beam time at HRPD is requested to test samples fabricated with the stable isotope 62Ni, calculated to amplify the difference in scattering factors of Fe and Ni, enhancing the intensity of the superlattice peaks arising from chemical ordering.
DOI: 10.5286/isis.e.rb1520150
title: Continued studies of materials in the BiFeO3-KNbO3 solid solution

description: In recent years there has been a resurgence in research dedicated to ferroelectric materials primarily due to the combination of the requirement for Pb-free replacements for PbZrxTi1-xO3 (PZT) and the recent renaissance in multiferroics. Bismuth ferrite is the most widely studied multiferroic material primarily due to its room temperature ordering. We recently demonstrated a PZT like series of phase transitions in the BiFeO3-KNbO3 solid solution. We noted the observations of two morphotropic phase boundaries (MPB) in this system. MPBs are important since materials at MPBs often exhibit enhanced magnetic and electronic properties. We propose to further our original studies by further investigating compositions close to the two MPBs with the aim of further understanding the structure-property correlations in these materials.
DOI: 10.5286/isis.e.rb1520166
title: High temperature structural study of Ca2Mn3O8

description: Materials which exhibit triangular and Kagome lattices have attract much interest within the literature due to the potential of these materials to exhibit strong geometric frustration which may lead to various exotic magnetic states and offers the potential for cation displacements and thus multiferroic behaviour. We have recently synthesised a new frustrated layered material, Ca2Mn3O8. In contrast with typical layered materials Ca2Mn3O8 exhibits an ordered cation vacancy within the MnO6 framework similar to that observed in Kagome lattices. However, despite the potential of this material the structure-property correlations have remained unexplored. Recent XRD measurements have suggested interesting temperature driven behaviour in reducing and oxidising atmospheres. We therefore propose to investigate the variable temperature behaviour of these materials to shed light on these behaviour.
DOI: 10.5286/isis.e.rb1520184
title: Unraveling the structural evolution and reactivity of white rust, a key intermediate on early Earth and Mars

description: White rust (WR) is a highly reactive material that acts as a precursor in many chemical processes. It is produced during iron corrosion and has been implicated as a key reactive intermediate in the origins of life on Earth. Our work has shown that WR would have commonly formed on the early Martian surface under low CO2, offering a simple explanation for the composition of sedimentary rocks analyzed by the MSL rover, and carrying fundamental implications for climate evolution. However, very little is known about the formation of WR, its structural evolution, and its relationship to other well studied Fe-minerals. This proposal is focused on acquiring fundamental data on the localisation of H2O and its role in defining the structure and stability of WR. This work will shed light on the formation and reactivity of this enigmatic material, and its role in countless geochemical systems.