943 Works

Euphonic

Rebecca Fair, Adam Jackson, James King, Manh Le, Connor Pettitt, Keith Refson, Gregory Tucker & D Voneshen
Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intensities from force constants.

Euphonic 0.6.1

Rebecca Fair, Adam Jackson, James King, Manh Le, Connor Pettitt, Keith Refson, Gregory Tucker & D Voneshen
Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intensities from force constants.

Magnetic anisotropy and crystal structure distortions in ErB4

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We propose to investigate the unusual low-temperature behaviour of single crystal ErB4 in an applied magnetic field. At room temperature, the compound has a tetragonal structure in which the magnetic Er ions form a network of squares and triangles in that maps to the Shastry-Sutherland lattice, a rare example of highly frustrated system with an exact ground state solution. It has recently been found through the magnetisation and magnetostriction measurements that a significant anisotropy of...

Magnetic structure of a new quantum magnet

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CaCuTe2O6 belongs to the family of ACuTe2O6 that consists of a 3-dimensional arrangement of spin-1/2 Cu ions. Three main interactions are relevant in the system where the first neighbor interaction (J3) couples the Cu ions into isolated triangles, the second (J2) couples them into the highly frustrated hyperkagome lattice consisting of corner sharing triangles and the third neighbor interaction (J3) couples them into antiferromagnetic chains. J3 dominates the magnetism of CaCuTe2O6 where antiferromagnetic chains are...

Interplay between magnetism and superconductivity in the FeYSr2Cu2Oy iron substituted cuprate

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We want to address the problem of a possible coexistence of superconductivity and magnetism in the FeSr2YCu2Oy cuprate by means of a combined ZF/TF-muSR study. This compound presents a laminar ordering of copper and iron along the crystallographic c axis, allowing the study of the iron oxidation state effect in the superconducting and magnetic properties of this material. We have observed a progressive evolution from a magnetic parent compound at low doping levels to a...

The FastGas detector

JE Bateman, R M Dalgliesh, DM Duxbury, S A Holt, David McPhail, AS Marsh, N J Rhodes, E M Schooneveld, EJ Spill & R Stephenson
The development and testing of the FastGas neutron detector is described. Based on a Microstrip Gas Chamber the aim of the project was to produce a high counting rate detector capable of replacing the existing (superscript)3He tubes for specular reflectometry, currently in use on the ISIS reflectometer instruments. The detector system is descrbed together with results of neutron beam tests carried out at the ISIS spallation neutron source.

A revised equation of state for in situ pressure determination using fcc-Pb (0 < P < 13 GPa, T> 100 K)

Dominic Fortes
A pressure- and temperature-dependent equation of state (PVT EoS) parameterisation for the low-pressure face-centred-cubic polymorph of Pb metal has been derived from literature data. This PVT EoS enables the use of Pb as a pressure marker in high-pressure neutron diffraction studies on the PEARL beamline at ISIS, for example. The new equation of state supersedes the previously used version [Fortes et al., 2007: High Press. Res., 27, 201-212], being developed from a wider range of...

Proceedings of the molecular spectroscopy science meeting 2018

Indri Adilina, C Andreani, Robert Applin, Laura Arcidiacono, Jeffery Armstrong, Ana Batista De Carvalho, Alex De Bruin, Keith Butler, Hamish Cavaye, Alisha Davidson, F Demmel, Huan Doan, S Dixon, F Fernandez-Alonso, Giulia Festa, V Garcia Sakai, SO Halukeerthi, Brandon Hewer, S Imberti, Aleksandar Ivanov, Maciej Krzystyniak, S Sukran, Adriana Mamede, Maria Paula Marques, J Martinez-Gonzalez … & Andrea Zachariou

Dispersions of triolein, inclusion of water and lipolytic activity.

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The triglyceride/ aqueous interface has an important role in many processes, e.g. lipase activity. Lipases are responsible for the degradation of triglycerides to smaller components, such as fatty acids. Here the enzyme is soluble while the substrate and products are not. In spite of the importance of the triglyceride aqueous interface for processes like emulsification, surprisingly relatively little is known about this interface compared to that between alkanes and water. For instance preliminary data suggests...

Impact of model contaminants on surface active marine coating addtives

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Marine coatings are often based on silicone resins, with further additives to inhibit biofouling or enable release of adhered species. The efficiency of additives decreases with time and particularly with exposure to common contaminants, such as oils. We have started to explore this for model PDMS/additive systems by studying changes in surface property via dynamic contact angle. These experiments reveal dramatic changes in surface property upon exposure to hydrocarbon oil and we propose to use...

The role of disorder on local structure and phase transitions in hybrid mixed-halide perovskites

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Hybrid metal mixed-halide perovskites are promising materials for next generation high performance optoelectronic devices. Modification of the halide composition in these materials directly changes the optical bandgap. This makes them extremely attractive for the use in solar cells and light emitting diodes. It has been shown that hybrid perovskites are intrinsically heterogeneous, defective and dynamically disordered on a local scale. Despite the lack of understanding of their local structure in the scientific community, the optoelectronic...

Self-assembly of the beta blocker, propranolol hydrochloride under physiological conditions

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Some drug molecules are surface active and, as such, self-assemble into micellar structures when present above a concentration known as their critical micelle concentration (cmc), although there is evidence of pre-micellar aggregation with some drugs. What is not currently understood is whether this “surfactant-like” behaviour is important for the drug's therapeutic activity. As part of a larger study aimed at gaining insight into the structure-function relationship between a drug’s surface active nature and its therapeutic...

Understanding the Stabilisation Mechanism of Light-Responsive Pickering Emulsions

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This work aims to understand the mode-of-action of an emergent class of stimuli-responsive materials – Light-responsive Pickering emulsions. These are mixtures of oil and water where the oil is dispersed as droplets throughout the water and the boundary is stabilised by light-responsive solid particles. When UV light is shone on the particles, the droplets disperse, releasing their contents. This can be exploited for the delivery of drugs in the body, the separation of oil from...

SANS Study of interaction of Monoclonal Antibody with Non-ionic Surfactant

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Although we have made an extensive study of surface and interfacial adsorption of an engineered monoclonal antibody COE3, its solution structure has never been studied. As we know how COE3 is modified from the native IgG1, the proposed work here will lead to a better understanding of its conformation together with its constituting Fab and Fc in solution under different pHs. Then, we will examine how Fab, Fc and the whole mAb interact with modified...

Understanding the Stabilisation Mechanism of Light-Responsive Pickering Emulsions

, , &
This work aims to understand the mode-of-action of an emergent class of stimuli-responsive materials – Light-responsive Pickering emulsions. These are mixtures of oil and water where the oil is dispersed as droplets throughout the water and the boundary is stabilised by light-responsive solid particles. When UV light is shone on the particles, the droplets disperse, releasing their contents. This can be exploited for the delivery of drugs in the body, the separation of oil from...

Impact of model contaminants on surface active marine coating addtives

, &
Marine coatings are often based on silicone resins, with further additives to inhibit biofouling or enable release of adhered species. The efficiency of additives decreases with time and particularly with exposure to common contaminants, such as oils. We have started to explore this for model PDMS/additive systems by studying changes in surface property via dynamic contact angle. These experiments reveal dramatic changes in surface property upon exposure to hydrocarbon oil and we propose to use...

Probing Magnetic Correlations in HKUST-1

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Metal-organic frameworks (MOFS), in which metal centres are coordinated into extended structures via organic ligands, have attracted significant potential for the properties their high porosity enable. While the magnetic properties of related dense frameworks have recently attracted significant attention the magnetic properties of porous MOFs remain underexplored. Highly porous HKUST-1 is an archetypical MOF based on spin 1/2 Cu centres, which featurea strongly coupled magnetic dimers. Dimers are connected into a lattice based on equilaterial...

FLAME-II : a redesign of the flexible large-scale agent-based modelling environment

LS Chin, DJ Worth, C Greenough, S Coakley, M Holcombe & M Gheorghe
This report reviews the current design of FLAME and highlights its limitations. This is followed by the description of a proposed re-design which will overcome the current limitations and enable the exploration of various optimisation and parallelisation strategies. Some of these strategies are briefly discussed, along with other concerns such as backward compatibility and agent topology management.

Summary of space weather worst-case environments

M.A Hapgood, R Horne, D Kerridge, B Jones, P Cannon, K Ryden, M Gibbs, D Jackson, A Rodger, A Thomson, C Dyer, L Candler & A Senior

Monte-Carlo simulations for the development of TOSCA's guide at ISIS

J Fernandez Castanon
McStas software package offers the possibility to determine accurate estimates for flux, resolution and optimization parameters with the aim to achieve the best guide for TOSCA instrument, sited at ISIS. Different simulations are compared, defining new perspectives for instruments similar to TOSCA, pursuing optimize the resolution with the minimum costs. Most of the instruments which have at their disposal a neutron guide have lengths greater than 50 or 60 m, as for example the instrument...

Monte Carlo modelling of the OSIRIS neutron backscattering spectrometer

K Pokhilchuk
This report focuses on modelling the OSIRIS neutron-backscattering instrument using Monte Carlo methods with the use of the McStas software package. The aim is to match the experimental energy resolution of OSIRIS and thus be able to simulate the instrument in order to investigate its various properties and performance characteristics. Furthermore, understanding quantitatively how different components of OSIRIS contribute towards its resolution function will provide insight into potential upgrade possibilities of the instrument. The simulated...

Neutrons at ESS-Bilbao: From Production to Utilisation

JP De Vicente, F Fernandez-Alonso, F Sordo & F J Bermejo
Collaborative efforts between the Neutronics and Target Design Group at the Instituto de Fusión Nuclear and the Molecular Spectroscopy Group at the ISIS Pulsed Neutron and Muon Source date back to 2012 in the context of the ESS-Bilbao project. The rationale for these joint activities was twofold, namely: to assess the realm of applicability of the low-energy neutron source proposed by ESS-Bilbao; and to explore instrument capabilities for pulsed-neutron techniques in the range 0.05-3 ms,...

IRIS & OSIRIS International Beamline Review - Report Presented to the Panel

F Demmel, V Garcia-Sakai, Sanghamitra Mukhopadhyay, S F Parker, F Fernandez-Alonso, J Armstrong, Fernando Bresme, JP De Vicente, F Sordo, F J Bermejo, C G Salzmann & S E McLain
The ISIS Facility at the STFC Rutherford Appleton Laboratory is a major international centre for neutron scattering and muon spectroscopy. To ensure that the instrumentation suite is kept at the forefront of capability, the ISIS Director has instituted a series of rolling reviews across the instrument suite, such that every instrument will be reviewed by an international panel every 10 years or when a major upgrade is required. Following an earlier review of the TOSCA...

FLAME Tutorial Examples : Predation - a simple predator-prey model

Gemma Poulter & C Greenough
FLAME - the Flexible Large-scale Agent Modelling Environment - is a framework for developing agent-based models. FLAME has been developed in a collaboration between the Computer Science Department of the University of Sheffield and the Software Engineering Group of the STFC Rutherford Appleton Laboratory. This report documents the FLAME implementation of a simple predator-prey model. Within a fixed domain sheep and wolves move randomly, and this costs a wolf 1 unit of energy. If, after...

TOSCA International Beamline Review

Svemir Rudic, A J Ramirez-Cuesta, S F Parker, F Fernandez-Alonso, Roberto Pinna, G Gorini, C G Salzmann, S E McLain & N T Skipper
The ISIS Facilty at the STFC Rutherford Appleton Laboratory is a major international centre for neutron and muon scattering. To ensure that the instrumentation suite is kept at the forefront of capability, the ISIS Director has instituted a series of rolling reviews for all the instruments, such that every instrument will be reviewed by an international panel every 10 years or when a major upgrade is required. For one of the first reviews the inelastic...

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