cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb2010404-1
title: In-situ neutron diffraction and spectroscopy studies of Zr-based amorphous thin-films

description: Superior structural and physical properties of Zr-based amorphous thin-films makes them fascinating materials for electronic, optical and bio-detector devices. In addition, high hydrogen solubility in the disordered structure of Zr-based amorphous thin-films leads to distinct physical and chemical properties and thus making them good candidates for hydrogen-related applications such as hydrogen storage, switchable windows and hydrogen purification. Magnetron sputtering enables the fabrication of Zr-based amorphous thin-films over a wider compositional range that can be achieved by conventional methods such as melt-spinning. However, magnetron-sputtered amorphous thin-films demonstrate different structural and physical properties compared to the bulk amorphous alloys, denoting the requirements for detailed structure-properties (inert/hydrogen) relationship analysis at the atomic scale.
DOI: 10.5286/isis.e.rb2000224
title: Probing the Interactions between Cresol Isomers and Brønsted Acid sites for Biomass Conversion using Zeolites

description: The purpose of this proposal is to gather INS spectra of p- and m-cresol (chosen as they exhibit the largest difference in molecular dimension) upon adsorption into HZSM5 (Si/Al = 10.5, 140), HY (Si/Al = 2.55, 40), and HBEA (Si/Al =12.5, 180). Data gathered will illustrate the influence of trends in zeolite acidity, pore size, and molecular shape on the interaction between cresols and Brønsted sites. The study will not only help direct the optimisation of future catalysts but also help to parameterise classical models, all of which will play a key role in future processes pertaining to biomass utilisation.
DOI: 10.5286/isis.e.rb2000224-1
title: Probing the Interactions between Cresol Isomers and Brønsted Acid sites for Biomass Conversion using Zeolites

description: The purpose of this proposal is to gather INS spectra of p- and m-cresol (chosen as they exhibit the largest difference in molecular dimension) upon adsorption into HZSM5 (Si/Al = 10.5, 140), HY (Si/Al = 2.55, 40), and HBEA (Si/Al =12.5, 180). Data gathered will illustrate the influence of trends in zeolite acidity, pore size, and molecular shape on the interaction between cresols and Brønsted sites. The study will not only help direct the optimisation of future catalysts but also help to parameterise classical models, all of which will play a key role in future processes pertaining to biomass utilisation.
DOI: 10.5286/isis.e.rb2010794-3
title: Spin-phonon coupling in Mn1-xFexSi

description: We propose to investigate the coupling of lattice to spin degrees of freedom in the helimagnet MnSi and study the effect of Fe substitution in Mn1-xFexSi with x=0.09 and 0.14. Previously, we found magnetically induced renormalization of phonons in isostructural FeSi and preliminary data for MnSi encourage a detailed study – in particular with respect to the fascinating magnetic properties of the latter compound. The focus of the study will be on the momentum dependent phonon renormalization for which we need to investigate a significant part of reciprocal space with a particular focus on the 110-001 scattering plane since we found strongly increased phonon line widths in FeSi at Q=(2.5,2.5,2.5).The high sensitivity of magnetic phenomena to extrinsic parameters makes this compound series ideal to unravel and understand magnetism-induced phonon renormalization.
DOI: 10.5286/isis.e.rb1670521-2
title: mSR study of the chiral superconductivity in the honeycomb-lattice superconducting single crystals
DOI: 10.5286/isis.e.rb2010770
title: The conversion kinetics and adsorption potential of molecular hydrogen probed by energy-dispersive neutron imaging

description: The study and characterisation of the physical adsorption of molecular hydrogen in porous materials is of primary interest for efficient and green transport technology. Adsorption zero-point energy, only recently included in state-of-the-art computer simulations, reduces the H2 uptake levels. Following some preliminary results, based on neutron transmission and neutron Compton scattering at the VESUVIO spectrometer, we suggest that the adsorption zero-point energy, increasing the kinetic energy of the molecule's centre of mass, changes the temperature-dependent concentrations of the para- and ortho- modifications of molecular hydrogen. Given the exquisite sensitivity of neutrons to the difference in the cross sections of the two forms, we suggest that energy-dispersive neutron imaging can be used as a spectroscopic probe to reconstruct the hydrogen-adsorption potential energy surface.
DOI: 10.5286/isis.e.rb2010770-1
title: The conversion kinetics and adsorption potential of molecular hydrogen probed by energy-dispersive neutron imaging

description: The study and characterisation of the physical adsorption of molecular hydrogen in porous materials is of primary interest for efficient and green transport technology. Adsorption zero-point energy, only recently included in state-of-the-art computer simulations, reduces the H2 uptake levels. Following some preliminary results, based on neutron transmission and neutron Compton scattering at the VESUVIO spectrometer, we suggest that the adsorption zero-point energy, increasing the kinetic energy of the molecule's centre of mass, changes the temperature-dependent concentrations of the para- and ortho- modifications of molecular hydrogen. Given the exquisite sensitivity of neutrons to the difference in the cross sections of the two forms, we suggest that energy-dispersive neutron imaging can be used as a spectroscopic probe to reconstruct the hydrogen-adsorption potential energy surface.
DOI: 10.5286/isis.e.rb2010324-2
title: In Situ Tensile Testing of 316LN stainless steel at 4.5 K for fusion applications

description: 316LN stainless steel is a prospective material for fusion reactor usedin large-scale superconducting magnets, where the operation temperature is 4.5 K. 316LN stainless steel for this application is subjected to various pre-treatments such as long-term annealing and stretching. Although mechanical performance of stainless steels at low temperatures have been well studied, how the deformation mechanisms change due to the pretreatment for 316LN steel has rarely been investigated. This becomes of great interests as stainless steels are known to trigger various deformation mechanisms from dislocation motion, twinning to phase transformation depending on their inherent properties and deformation conditions. Herein, we propose to use in situ tensile testing with neutron diffraction aiming to uncover the controlling deformation mechanisms of 316LN steel used for fusion applications.
DOI: 10.5286/isis.e.rb2010440-2
title: Short range spin ice type correlations of DyAgGe by diffuse neutron scattering

description: Spin ices are exotic phases of matter characterized by frustrated spins obeying local “ice rules” that minimize the number of spatially isolated magnetic monopoles, in analogy with the electric dipoles in water ice. In two dimensions, one can similarly define ice rules for in-plane Ising-like spins arranged on a kagome lattice, leading to a variety of unique orders and excitations. Based on neutron results, HoAgGe is the first compound to realize the kagome spin ice state. We grow DyAgGe single crystal and investigate its magnetic property. Different from Ho spins in the ab plane, Dy spins are lying between c axis and ab plane below 15K. We have determined the magnetic structures of DyAgGe at 13.5K, with ab plane component of ordered moments forming anticlockwise hexagons, similar as HoAgGe case. We plan to do diffuse scattering to detect short range spin ice type correlations at 20K.
DOI: 10.5286/isis.e.rb2010440-3
title: Short range spin ice type correlations of DyAgGe by diffuse neutron scattering

description: Spin ices are exotic phases of matter characterized by frustrated spins obeying local “ice rules” that minimize the number of spatially isolated magnetic monopoles, in analogy with the electric dipoles in water ice. In two dimensions, one can similarly define ice rules for in-plane Ising-like spins arranged on a kagome lattice, leading to a variety of unique orders and excitations. Based on neutron results, HoAgGe is the first compound to realize the kagome spin ice state. We grow DyAgGe single crystal and investigate its magnetic property. Different from Ho spins in the ab plane, Dy spins are lying between c axis and ab plane below 15K. We have determined the magnetic structures of DyAgGe at 13.5K, with ab plane component of ordered moments forming anticlockwise hexagons, similar as HoAgGe case. We plan to do diffuse scattering to detect short range spin ice type correlations at 20K.
DOI: 10.5286/isis.e.rb2010025
title: Investigation of spin excitations in Na2Co2TeO6 single crystals

description: Na2Co2TeO6 has recently been proposed to be a Kitaev-like magnet and was experimentally found to exhibit some resemblances to previous Kitaev materials. It exhibits rich phases under magnetic fields and the long-range magnetic order can be supressed by an in-plane field. We propose to perform an inelastic neutron scattering experiment on Na2Co2TeO6 single crystals. We will study the spin excitation spectrum at the magnetically ordered state and its response to external magnetic fields. By fitting the excitation spectrum, we can determine the leading magnetic interactions in this compound and get the knowledge of how close is it to the Kitaev model. Moreover, we will make measurements well above the magnetic ordering temperature for exploring possible unconventional spin excitations, which may be related to the anomalous heat capacity at high temperature.
DOI: 10.5286/isis.e.rb2010025-1
title: Investigation of spin excitations in Na2Co2TeO6 single crystals

description: Na2Co2TeO6 has recently been proposed to be a Kitaev-like magnet and was experimentally found to exhibit some resemblances to previous Kitaev materials. It exhibits rich phases under magnetic fields and the long-range magnetic order can be supressed by an in-plane field. We propose to perform an inelastic neutron scattering experiment on Na2Co2TeO6 single crystals. We will study the spin excitation spectrum at the magnetically ordered state and its response to external magnetic fields. By fitting the excitation spectrum, we can determine the leading magnetic interactions in this compound and get the knowledge of how close is it to the Kitaev model. Moreover, we will make measurements well above the magnetic ordering temperature for exploring possible unconventional spin excitations, which may be related to the anomalous heat capacity at high temperature.
DOI: 10.5286/isis.e.rb2000219
title: Behaviour of Jahn-Teller distorted NiO6 octahedra in NaNiO2 under pressure

description: Many transition metal (TM) oxides exhibit a Jahn-Teller (JT) structural distortion, and these are often susceptible to external pressure. In some materials, pressure-tuning has supressed the JT distortion entirely. XNiO2 (X=Li,Na) solid solutions, often doped with other TM ions, are important in battery research as cathode materials, and their crystal structures are heavily influenced by JT distortions in the NiO6 octahedra. NaNiO2 exhibits a cooperative JT distortion below 480 K, which elongates these octahedra and reduces the crystal symmetry from rhombohedral to monoclinic. We propose a set of diffraction measurements on NaNiO2 up to 6 GPa and 480 K, to map out the P-T phase diagram. We will be looking to see if the JT effect is quenched at high pressure, and whether this occurs by reduction in TJT towards 0 K, or by the long and short bonds in NiO6 octahedra tending towards equality.
DOI: 10.5286/isis.e.rb2000219-1
title: Behaviour of Jahn-Teller distorted NiO6 octahedra in NaNiO2 under pressure

description: Many transition metal (TM) oxides exhibit a Jahn-Teller (JT) structural distortion, and these are often susceptible to external pressure. In some materials, pressure-tuning has supressed the JT distortion entirely. XNiO2 (X=Li,Na) solid solutions, often doped with other TM ions, are important in battery research as cathode materials, and their crystal structures are heavily influenced by JT distortions in the NiO6 octahedra. NaNiO2 exhibits a cooperative JT distortion below 480 K, which elongates these octahedra and reduces the crystal symmetry from rhombohedral to monoclinic. We propose a set of diffraction measurements on NaNiO2 up to 6 GPa and 480 K, to map out the P-T phase diagram. We will be looking to see if the JT effect is quenched at high pressure, and whether this occurs by reduction in TJT towards 0 K, or by the long and short bonds in NiO6 octahedra tending towards equality.
DOI: 10.5286/isis.e.rb1910427-3
title: Molecular interactions of Paracetamol in solution

description: Active Pharmaceutical Ingredients (APIs) are frequently delivered to the patient in the solid state as part of an approved dosage form (e.g. tablets, capsules, etc.) Drug compounds tend to crystallise into different crystal forms depending on their environment, one of these influences can be the type of solvent used. We are investigating the factors that lead to the crystallisation of different forms with special interest in comparing molecular interactions in the neet amorphous state (melt) with that in solution. Paracetamol exists in at least three polymorphs (forms I, II and III) with only form III formed from the melt. In a successful proposal we are scheduled to measure paracetamol in the neat melt. We now propose to measure total neutron scattering on SANDALS for paracetamol in DMSO solution to investigate the molecular interactions leading to the crystallisation of form I
DOI: 10.5286/isis.e.rb2010562
title: Interaction of RNA with titratable bilayers

description: Lipid nanoparticles (LNPs) are a growing area of interest as drug delivery vehicles in mRNA therapies. Therapeutically relevant LNPs are complex, multicomponent systems with strongly pH dependent structure and interactions. Arteta et al. 2018 previously characterised an LNP system, which includes the cationic ionisable lipid DLin-MC3-DMA (MC3) and has shown therapeutic potential in vivo. The complex internal structure of these LNPs is poorly understood, therefore so is the interaction of MC3 with the mRNA cargo. To understand the complex system of Arteta et al, we propose to use a simpler system with the key components thought to control the RNA interaction. This consists of a two component lipid bilayer containing DOTAP (cationic lipid) or MC3 (titratable cationic lipid) and DOPC (phospholipid), which will allow us to reveal the effect of pH and charge density on adsorption of mRNA.
DOI: 10.5286/isis.e.rb2010562-1
title: Interaction of RNA with titratable bilayers

description: Lipid nanoparticles (LNPs) are a growing area of interest as drug delivery vehicles in mRNA therapies. Therapeutically relevant LNPs are complex, multicomponent systems with strongly pH dependent structure and interactions. Arteta et al. 2018 previously characterised an LNP system, which includes the cationic ionisable lipid DLin-MC3-DMA (MC3) and has shown therapeutic potential in vivo. The complex internal structure of these LNPs is poorly understood, therefore so is the interaction of MC3 with the mRNA cargo. To understand the complex system of Arteta et al, we propose to use a simpler system with the key components thought to control the RNA interaction. This consists of a two component lipid bilayer containing DOTAP (cationic lipid) or MC3 (titratable cationic lipid) and DOPC (phospholipid), which will allow us to reveal the effect of pH and charge density on adsorption of mRNA.
DOI: 10.5286/isis.e.rb2000232
title: Investigating the interaction of He with the inside of a C60 carbon cage: An INS study of the He@C60 molecular endofullerene

description: Highly innovative molecular surgery techniques have been developed in recent years to synthesise small molecule endofullerenes in which the molecular cage of C60 completely encloses and entraps a small molecule/atom. The physical entrapment provides a nanolab environment in which to study the isolated molecule and to exploit its quantum dynamics. In this new proposal, we extend this program to the study of larger organic molecules, notably 4He@C60. INS allows precise measurement of the rotational and translational energy levels of the molecule trapped inside the cavity. These energy levels are extremely sensitive to the interaction potential between the interior surface of the cage and the guest atom. Access to TOSCA would allow us to measure at a higher resolution and at different temperatures which would confirm if our established model for the potential works.
DOI: 10.5286/isis.e.rb2000232-1
title: Investigating the interaction of He with the inside of a C60 carbon cage: An INS study of the He@C60 molecular endofullerene

description: Highly innovative molecular surgery techniques have been developed in recent years to synthesise small molecule endofullerenes in which the molecular cage of C60 completely encloses and entraps a small molecule/atom. The physical entrapment provides a nanolab environment in which to study the isolated molecule and to exploit its quantum dynamics. In this new proposal, we extend this program to the study of larger organic molecules, notably 4He@C60. INS allows precise measurement of the rotational and translational energy levels of the molecule trapped inside the cavity. These energy levels are extremely sensitive to the interaction potential between the interior surface of the cage and the guest atom. Access to TOSCA would allow us to measure at a higher resolution and at different temperatures which would confirm if our established model for the potential works.
DOI: 10.5286/isis.e.rb1970110-4
title: Continued investigations of the time reversal symmetry broken in the superconducting state of the caged compounds RE5Ir6Sn18 (RE = Y and Lu)

description: High quality single crystals RE5Ir6Sn18 (RE = Y, and Lu) have been successfully growth by flux method. These caged type compound reveal superconductivity below Tc = 2 K, and 2.9 K for RE = Y, and Lu respectively. It had been reported that R5Rh6Sn18 (R = Sc, Y, Lu), which exhibit superconductivity at 5 K (Sc), 3 K (Y) and 4 K (Lu), show intrigue time-reversal-symmetry broken in the superconductive state. It is interesting to compare the SR results of Y5Ir6Sn18, and Lu5Ir6Sn18, which possess different shells but same number of d electrons and different Tc, to investigate time-reversal-symmetry broken mechanisms in RE5Ir6Sn18 and their related dynamics.(Due to the instable beams and the issues of HELIOX, we could not complete the experiments in the last beamtime allocated)
DOI: 10.5286/isis.e.rb2010179
title: Unveiling emergent magnetic excitations in the trimer-based quantum spin liquid candidates Ba4NbM3O12 (M=Ir, Rh)

description: The recently discovered hexagonal perovskite Ba4NbM3O12 provides a new platform to investigate a quantum spin liquid (QSL) state, in which the magnetic building block M3O12 form a triangular lattice (TL) via the non-magnetic NbO6 in the ab-plane. Therefore, Ba4NbM3O12 harbors the complex dimensional magnetic nature of magnetism due to the TL (2D) composed of the coupled trimers (0D). One of the series compounds, Ba4NbM3O12 (M=Ir, Rh), is considered as the promising QSL candidates, evidenced by the magnetic susceptibility and heat capacity measurements. In addition, it is revealed that the substitution of the M-site provides a pathway to control the spin-orbit coupling (SOC), leading to the stabilization of the QSL state. Therefore, Ba4NbM3O12 (M=Ir, Rh) is an ideal system to investigate QSL physics as well as the effects of the SOC on the trimer-based TL with the crossover of magnetism.
DOI: 10.5286/isis.e.rb2010179-1
title: Unveiling emergent magnetic excitations in the trimer-based quantum spin liquid candidates Ba4NbM3O12 (M=Ir, Rh)

description: The recently discovered hexagonal perovskite Ba4NbM3O12 provides a new platform to investigate a quantum spin liquid (QSL) state, in which the magnetic building block M3O12 form a triangular lattice (TL) via the non-magnetic NbO6 in the ab-plane. Therefore, Ba4NbM3O12 harbors the complex dimensional magnetic nature of magnetism due to the TL (2D) composed of the coupled trimers (0D). One of the series compounds, Ba4NbM3O12 (M=Ir, Rh), is considered as the promising QSL candidates, evidenced by the magnetic susceptibility and heat capacity measurements. In addition, it is revealed that the substitution of the M-site provides a pathway to control the spin-orbit coupling (SOC), leading to the stabilization of the QSL state. Therefore, Ba4NbM3O12 (M=Ir, Rh) is an ideal system to investigate QSL physics as well as the effects of the SOC on the trimer-based TL with the crossover of magnetism.
DOI: 10.5286/isis.e.rb1920133-2
title: Entropy change of protein and water during the denaturation of cytochrome P450s

description: Cytochrome P450s are ubiquitous hemeprotein monooxygenases that catalyse numerous biochemical reactions, and the investigation on them is of significance to both the protein engineering and human health. We found that the thermophilic cytochrome P450, CYP119, may achieve both greater thermal stability and higher structural flexibility simultaneously by keeping larger entropy at the native state. Although we have measured the thermodynamic curves during the denaturation of both CYP101A1 and CYP119, its quite difficult to distinguish the entropy change of protein and water. We believe water molecules play an important role of protein stability, especially in the functional state. Fortunately, combining inelastic neutron scattering and protein perdeuteration, we may obtain the density of states of protein and water, respectively, and calculate the entropy change.
DOI: 10.5286/isis.e.rb2010050
title: Impact of Protein Nanosheet Structure on Interfacial Viscoelasticity and Stem Cell Expansion

description: Cell adhesion and proliferation at the surface of liquids such as oil droplets is a surprising phenomenon as it is typically accepted in the field of bioengineering that cells require solid substrates to adhere and to exert mechanical forces required for their spreading and proliferation. Our laboratory recently reported such observations and uncovered that such phenomenon was mediated by a nanoscale (15-20 nm) mechanically strong protein film (nanosheet) assembled at the interface between the two liquids. However, little is known of the morphology and structure of such protein nanosheets and the impact of such structures on their mechanics, and in turn cell behaviour. This project aims to explore the structure of protein nanosheets assembled at analogous oil-water interfaces, in situ.
DOI: 10.5286/isis.e.rb2010050-1
title: Impact of Protein Nanosheet Structure on Interfacial Viscoelasticity and Stem Cell Expansion

description: Cell adhesion and proliferation at the surface of liquids such as oil droplets is a surprising phenomenon as it is typically accepted in the field of bioengineering that cells require solid substrates to adhere and to exert mechanical forces required for their spreading and proliferation. Our laboratory recently reported such observations and uncovered that such phenomenon was mediated by a nanoscale (15-20 nm) mechanically strong protein film (nanosheet) assembled at the interface between the two liquids. However, little is known of the morphology and structure of such protein nanosheets and the impact of such structures on their mechanics, and in turn cell behaviour. This project aims to explore the structure of protein nanosheets assembled at analogous oil-water interfaces, in situ.