cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1910145-1
title: Uncovering the Structure-Luminesce Relationships for Mn Doped Zinc Phosphate Glass

description: Glass-based phosphors have applications that range from light-emitting diodes to lasers. The optical properties of these materials depend on the coordination environment of the dopant luminescence centres, which is expected to change significantly as the dopant concentration is increased. However, it is difficult to probe this coordination environment over the short and intermediate length scales that govern the luminescence efficiency. Here, we will use high-resolution neutron diffraction to make a systematic investigation of this issue for Mn doped zinc phosphate glass. In particular, the evolution in glass structure will be followed as Zn is replaced completely by Mn. The results will be combined with those obtained from other methods in order to link the composition dependent change in the luminescence to the change in coordination environment of Mn on multiple length scales.
DOI: 10.5286/isis.e.rb1910462
title: Adamantane in amorphous ice: A nanoprobe for detecting sintering, glass-transition and clathrate hydrate formation

description: Ice and carbon exist in vast quantities in our Universe. In fact, they often coexist, and form interfaces in highly diverse settings and environments. These include, for example, icy comets, which often appear black due to the carbon on their surfaces. Following the success of the recent Rosetta mission, we have prepared mixtures of amorphous ice and carbon species at low temperatures in our lab. The aim is now to study the physical and chemical properties of these cometary materials which will help explaining, for example, the weather cycles on comets. Furthermore, using neutron diffraction, we will use the carbon species as nanoprobes within the amorphous ice to learn more about its properties. Specifically, we will follow for the first time the sintering of the amorphous ice, its glass transition as well as the formation of clathrate hydrates from the viewpoint of the carbon guests.
DOI: 10.5286/isis.e.rb1910462-1
title: Adamantane in amorphous ice: A nanoprobe for detecting sintering, glass-transition and clathrate hydrate formation

description: Ice and carbon exist in vast quantities in our Universe. In fact, they often coexist, and form interfaces in highly diverse settings and environments. These include, for example, icy comets, which often appear black due to the carbon on their surfaces. Following the success of the recent Rosetta mission, we have prepared mixtures of amorphous ice and carbon species at low temperatures in our lab. The aim is now to study the physical and chemical properties of these cometary materials which will help explaining, for example, the weather cycles on comets. Furthermore, using neutron diffraction, we will use the carbon species as nanoprobes within the amorphous ice to learn more about its properties. Specifically, we will follow for the first time the sintering of the amorphous ice, its glass transition as well as the formation of clathrate hydrates from the viewpoint of the carbon guests.
DOI: 10.5286/isis.e.rb1910631-1
title: Inelastic neutron scattering study on the one dimensional spin-chains

description: One-dimensional (1D) spin chain is interesting to understand the low dimensional magnetism. For a 1D spin chain, long rang magnetic order cannot exists at finite temperature. On the other hand, the coupling between spin chains may govern the magnetic order although it is in general much weaker than intra-chain couplings.  We had been given two days of beam time on MERLIN (RB1820213) to investigate magnetic excitations in Ba3CrS5 and Ba3CrSe5. Due to interesting dispersive excitations observed between 5 K and 300 K in Ba3CrS5 we spent two days of time on MERLIN for measuring temperature dependence of the excitations in Ba3CrS5. Here we propose to investigate magnetic excitations in Ba3CrSe5 using MERLIN and low energy excitations on OSIRIS to estimate the spin gap in Ba3CrS5 and Ba3CrSe5 to complete the study and obtain full understanding of the low-D magnetism of these compounds.
DOI: 10.17632/75t2xdsssp.1
title: Data for: 5-Thioxoimidazolidine-2-one derivatives: Synthesis, anti-inflammatory activity, analgesic activity, COX inhibition assay and molecular modelling study

description: It is the original FID files of the synthesized compounds
DOI: 10.25606/surf.578c6039-39d33376
title: The Cosmogrid Simulation: Statistical Properties of Small Dark Matter Halos (512-045)

description: We present the results of the "Cosmogrid" cosmological N-body simulation suites based on the concordance LCDM model. The Cosmogrid simulation was performed in a 30 Mpc box with 2048³ particles. The mass of each particle is 1.28x10^5 Msun, which is sufficient to resolve ultra-faint dwarfs. We found that the halo mass function shows good agreement with the Sheth & Tormen fitting function down to ~10^7 Msun. We have analyzed the spherically averaged density profiles of the three most massive halos which are of galaxy group size and contain at least 170 million particles. The slopes of these density profiles become shallower than -1 at the inner most radius. We also find a clear correlation of halo concentration with mass. The mass dependence of the concentration parameter cannot be expressed by a single power law, however a simple model based on the Press-Schechter theory proposed by Navarro et al. gives reasonable agreement with this dependence. The spin parameter does not show a correlation with the halo mass. The probability distribution functions for both concentration and spin are well fitted by the log-normal distribution for halos with the masses larger than ~10^8 Msun. The subhalo abundance depends on the halo mass. Galaxy-sized halos have 50% more subhalos than ~10^11 Msun halos have. This is snapshot 045 of the 512³ resolution collection.
DOI: 10.25606/surf.578c6039-d9afac16
title: The Cosmogrid Simulation: Statistical Properties of Small Dark Matter Halos (512-043)

description: We present the results of the "Cosmogrid" cosmological N-body simulation suites based on the concordance LCDM model. The Cosmogrid simulation was performed in a 30 Mpc box with 2048³ particles. The mass of each particle is 1.28x10^5 Msun, which is sufficient to resolve ultra-faint dwarfs. We found that the halo mass function shows good agreement with the Sheth & Tormen fitting function down to ~10^7 Msun. We have analyzed the spherically averaged density profiles of the three most massive halos which are of galaxy group size and contain at least 170 million particles. The slopes of these density profiles become shallower than -1 at the inner most radius. We also find a clear correlation of halo concentration with mass. The mass dependence of the concentration parameter cannot be expressed by a single power law, however a simple model based on the Press-Schechter theory proposed by Navarro et al. gives reasonable agreement with this dependence. The spin parameter does not show a correlation with the halo mass. The probability distribution functions for both concentration and spin are well fitted by the log-normal distribution for halos with the masses larger than ~10^8 Msun. The subhalo abundance depends on the halo mass. Galaxy-sized halos have 50% more subhalos than ~10^11 Msun halos have. This is snapshot 043 of the 512³ resolution collection.
DOI: 10.5286/isis.e.rb1810697-2
title: Combined Neutron Resonance Spectroscopy and Deep Inelastic Neutron Scattering on the Electronic Liquid System, Sr-NH3

description: We request 5 days on VESUVIO in order to examine the sensitivity of 87Sr (n,) resonances and DINS to the metal-insulator and liquid-solid transitions in the Sr-NH3 system. The ability to extract information regarding ion confinement from the Doppler-broadening of the resonance would be an important step forward in the application of VEUSVIO in the study of disordered and dilute systems. Accompanying this investigation we will conduct standard DINS measurements on two expanded metals, both of which have been reported to exhibit a highly unusual structure in the solid state.
DOI: 10.5286/isis.e.rb1910015
title: UNDERSTANDING NORMAL-TO-CANCER TRANSITION IN HUMAN CELLS WITH THE USE OF NEUTRONS

description: Normal-to-malignant transformation in human cells, still an ill-understood process, is intimately related to their biomechanical properties, which are strongly dependent on the intracellular water structural and dynamical profiles. Indeed, these are known to play a fundamental role in normal cellular activity, namely through maintenance of the three-dimensional architecture and functional conformation of biopolymers. Building on the success of previous experiments on the impact of an anticancer drug on the cytomatrix of breast cancer cells [1,2], the present study aims to apply QENS for probing changes in intracellular water dynamics between healthy and cancer human cells. This is an innovative approach for unveiling particular features of malignant cells and attain specific spectroscopic signatures of cancer, aiming at a better understanding of the normal-to-cancer transition.
DOI: 10.5286/isis.e.rb1910015-1
title: UNDERSTANDING NORMAL-TO-CANCER TRANSITION IN HUMAN CELLS WITH THE USE OF NEUTRONS

description: Normal-to-malignant transformation in human cells, still an ill-understood process, is intimately related to their biomechanical properties, which are strongly dependent on the intracellular water structural and dynamical profiles. Indeed, these are known to play a fundamental role in normal cellular activity, namely through maintenance of the three-dimensional architecture and functional conformation of biopolymers. Building on the success of previous experiments on the impact of an anticancer drug on the cytomatrix of breast cancer cells [1,2], the present study aims to apply QENS for probing changes in intracellular water dynamics between healthy and cancer human cells. This is an innovative approach for unveiling particular features of malignant cells and attain specific spectroscopic signatures of cancer, aiming at a better understanding of the normal-to-cancer transition.
DOI: 10.5286/isis.e.rb1910111
title: The effect of hydrophobic additives on low molecular weight gels

description: Low molecular weight gels are the result of the self-assembly of small molecules into fibres. These entangle to entrap the solvent. When the solvent is water, these are called hydrogels. Low molecular weight hydrogels are potentially really useful. To understand these materials, it is common to add a dye or other hydrophobic additive to allow imaging or to follow gelation by fluorescence. It is often assumed that these added dyes are innocent and have no effect on the assembly. However, this seems unlikely as the dyes must interact with the structures to act as a stain and so could easily also become involved in the self-assembly process. We will probe this here, using SANS to compare between the gels alone and the gels in the presence of the dyes.
DOI: 10.5286/isis.e.rb1910111-1
title: The effect of hydrophobic additives on low molecular weight gels

description: Low molecular weight gels are the result of the self-assembly of small molecules into fibres. These entangle to entrap the solvent. When the solvent is water, these are called hydrogels. Low molecular weight hydrogels are potentially really useful. To understand these materials, it is common to add a dye or other hydrophobic additive to allow imaging or to follow gelation by fluorescence. It is often assumed that these added dyes are innocent and have no effect on the assembly. However, this seems unlikely as the dyes must interact with the structures to act as a stain and so could easily also become involved in the self-assembly process. We will probe this here, using SANS to compare between the gels alone and the gels in the presence of the dyes.
DOI: 10.5286/isis.e.rb1910213
title: In-situ studies of failure mechanisms of a bistable composite tape-spring under extreme conditions

description: A bistable composite tape-spring is a thin-walled, laminated open slit tube, which is stable in both the extended and coiled configurations. For its lightweight and multifunctional nature, there is a growing interest in its application to shape-adaptive and energy harvesting systems for aerospace. The governing factors of the bistability have been well-understood; while there is rare research on the fundamental of its microstructural failure modes under extreme conditions. Thus, we bring together materials scientists, structural engineers and mathematician to tackle this challenge. The aim of this research is to investigate in-situ, the temperature- and strain-dependent phase evolutions and failure mechanisms of the bistable tapes, using the dedicated Engin-X facility at ISIS. These will profoundly benefit industrial applications of the composite tape-springs in aerospace engineering.
DOI: 10.5286/isis.e.rb1910213-1
title: In-situ studies of failure mechanisms of a bistable composite tape-spring under extreme conditions

description: A bistable composite tape-spring is a thin-walled, laminated open slit tube, which is stable in both the extended and coiled configurations. For its lightweight and multifunctional nature, there is a growing interest in its application to shape-adaptive and energy harvesting systems for aerospace. The governing factors of the bistability have been well-understood; while there is rare research on the fundamental of its microstructural failure modes under extreme conditions. Thus, we bring together materials scientists, structural engineers and mathematician to tackle this challenge. The aim of this research is to investigate in-situ, the temperature- and strain-dependent phase evolutions and failure mechanisms of the bistable tapes, using the dedicated Engin-X facility at ISIS. These will profoundly benefit industrial applications of the composite tape-springs in aerospace engineering.
DOI: 10.5286/isis.e.rb1910442
title: What is the reactivity of marine atmospheric aerosol to oxidation? A study of twelve monthly samples from a remote Atlantic station.

description: The Earth's climate is strongly influenced by clouds. The oxidative processing of pollutants in clouds affects droplet size and optical properties, important effects. Common cloud pollutants are naturally occurring organic surfactants forming organic films on the droplet, The climatic effect depends on the rate of atmospheric oxidation of these films and whether any product film forms. In this work we will study the kinetics of hydroxyl radical with insoluble surfactants from samples from  mid-Atlantic. Specifically we will (a) demonstrate that an aqueous cloud oxidant, the OH radical, can oxidise a real atmospheric organic film with different provenances, 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) Support an STFC futures grant.
DOI: 10.5286/isis.e.rb1910442-1
title: What is the reactivity of marine atmospheric aerosol to oxidation? A study of twelve monthly samples from a remote Atlantic station.

description: The Earth's climate is strongly influenced by clouds. The oxidative processing of pollutants in clouds affects droplet size and optical properties, important effects. Common cloud pollutants are naturally occurring organic surfactants forming organic films on the droplet, The climatic effect depends on the rate of atmospheric oxidation of these films and whether any product film forms. In this work we will study the kinetics of hydroxyl radical with insoluble surfactants from samples from  mid-Atlantic. Specifically we will (a) demonstrate that an aqueous cloud oxidant, the OH radical, can oxidise a real atmospheric organic film with different provenances, 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) Support an STFC futures grant.
DOI: 10.17632/f64df3pvzc.1
title: Data for: TRIB1 induces macrophages to M2-like phenotype by inhibiting IKB-zeta in prostate cancer
DOI: 10.25345/c5f911
title: MassIVE MSV000083662 - Insights Into Ubiquitin Chain Architecture Using Ub-Clipping
title: Here we release our proteomic datasets on ubiquitin chain architecture using a new approach termed Ub-clipping.
DOI: 10.5286/isis.e.rb1900127
title: Dynamics Of New Photovoltaic Hybrid Perovskite Stabilized in Cubic Symmetry

description: Hybrid perovskites, composed of an organic cation, inside a post transition metal halide framework, have emerged since 2009 as simple, low cost solar cell materials, with power conversion efficiencies that are competitive with silicon. The commercial viability of perovskite solar cells is yet to be proven with stability being the major limiting factor. These hybrid perovskites are highly sensitive to environmental conditions and quickly degrade under the mildest of thermal treatment. We have isolated a series of new hybrid perovskite with unprecedented chemical and thermal stability. We propose to use neutron scattering to measure critical parameters within these new systems to understand their properties better. This will greatly progress our plans for commercialisation into a new generation of solar materials.
DOI: 10.5286/isis.e.rb1910043
title: Studying dynamics of water in graphene-based membranes by neutron scattering

description: The unique molecular sieving capability and ultrafast transport of water on graphene-based membranes have been reported in recent years. Although these phenomena have attracted many researchers, the microscopic characterization of the unltrafast transportation of water in the membranes is still absent. Here, we propose to use neutron scattering, which is a powerful tool of probing water dynamics, to study how water moves between the interlayers of the graphene-based membranes.
DOI: 10.5286/isis.e.rb1910043-1
title: Studying dynamics of water in graphene-based membranes by neutron scattering

description: The unique molecular sieving capability and ultrafast transport of water on graphene-based membranes have been reported in recent years. Although these phenomena have attracted many researchers, the microscopic characterization of the unltrafast transportation of water in the membranes is still absent. Here, we propose to use neutron scattering, which is a powerful tool of probing water dynamics, to study how water moves between the interlayers of the graphene-based membranes.
DOI: 10.5286/isis.e.rb1910084
title: Competitive interactions in polymer-particle-surfactant blends

description: Many formulations comprise distinct chemical species that exhibit antagonistic or synergistic interactions that result in unpredictable behaviour. Previous work from our group has focused on how surfactants modulate the interactions between lattices of varying hydrophobicity with hydrophobically modified neutral water soluble polymers. Our "deconstructionist" strategy was to first understand the binary interactions (e.g. polymer/surfactant and polymer/particle) before reassembling the ternary mixture. SANS - using contrast variation - was a key element to this success. Here, we wish to continue this approach, turning our attention to a somewhat more challenging situation, ionic species. We wish to explore the interaction of anionic particles with cationic polymers, whose charge density is controlled both through the degree of cationic modification and the presence of anionic surfactants.
DOI: 10.5286/isis.e.rb1910084-1
title: Competitive interactions in polymer-particle-surfactant blends

description: Many formulations comprise distinct chemical species that exhibit antagonistic or synergistic interactions that result in unpredictable behaviour. Previous work from our group has focused on how surfactants modulate the interactions between lattices of varying hydrophobicity with hydrophobically modified neutral water soluble polymers. Our "deconstructionist" strategy was to first understand the binary interactions (e.g. polymer/surfactant and polymer/particle) before reassembling the ternary mixture. SANS - using contrast variation - was a key element to this success. Here, we wish to continue this approach, turning our attention to a somewhat more challenging situation, ionic species. We wish to explore the interaction of anionic particles with cationic polymers, whose charge density is controlled both through the degree of cationic modification and the presence of anionic surfactants.
DOI: 10.5286/isis.e.rb1910198
title: E/T scaling for a possible ferromagnetic quantum critical point in Co3-xNixSn2S2

description: A new magnetic Weyl semimetal was recently proposed in the layered half-metal Co3Sn2S2 with Kagomé lattice,whose Weyl points situate only 60 meV from the Fermi energy, resulting in a large anomalous Hall conductivity in the absence of a magnetic field. Co3Sn2S2 is a quasi-2D ferromagnet with a Curie temperature TC= 177 K and a magnetic moment at Co site along c-axis. By doping Ni into Co3Sn2S2, the ferromagnetism is systematically suppressed up to 20 % concentration, a nearly linear dependence of the resistivity are discovered in the normal state, suggesting a quantum critical point (QCP)  while the Weyl nodes are more closer to the Fermi level. Here we propose to carry out inelastic neutron scattering experiments to reveal the possible FM QCP by investigating the E/T scaling and its temperature dependence of linewidth. We apply 6 days beamtime on the OSIRIS spectrometer.
DOI: 10.5286/isis.e.rb1910198-1
title: E/T scaling for a possible ferromagnetic quantum critical point in Co3-xNixSn2S2

description: A new magnetic Weyl semimetal was recently proposed in the layered half-metal Co3Sn2S2 with Kagomé lattice,whose Weyl points situate only 60 meV from the Fermi energy, resulting in a large anomalous Hall conductivity in the absence of a magnetic field. Co3Sn2S2 is a quasi-2D ferromagnet with a Curie temperature TC= 177 K and a magnetic moment at Co site along c-axis. By doping Ni into Co3Sn2S2, the ferromagnetism is systematically suppressed up to 20 % concentration, a nearly linear dependence of the resistivity are discovered in the normal state, suggesting a quantum critical point (QCP)  while the Weyl nodes are more closer to the Fermi level. Here we propose to carry out inelastic neutron scattering experiments to reveal the possible FM QCP by investigating the E/T scaling and its temperature dependence of linewidth. We apply 6 days beamtime on the OSIRIS spectrometer.
DOI: 10.5286/isis.e.rb1910578
title: SANS studies of the micellar structures of mixtures of lauroyl-L-carnitine and palmitoyl-L-carnitine in water under different ratios

description: As a new group of synthetic biosurfactants, the acyl-L-carnitines offer potential for different applications including working as edible biocides. Whilst extensive studies have examined their biological functions, there is little work to look at their physical properties which crucially underpin their membrane lytic actions against different microorganisms. In the past decade, there is a rise in diseases caused by bacterial infections. As a result, there is a high demand for antibacterial agents which can kill bacteria effectively whilst remaining biocompatible to the hosts. The aim of this project is to examine how this group of new surfactants aggregate in aqueous solutions under different pH and ionic strength.