943 Works

ISIS 2009 : The ISIS Pulsed Neutron and Muon Source Annual Report

R L McGreevy

Investigation into the mixed precision linear solver HSL_MA79

HS Thorne
In software development, a large amount of work is done to ensure that the resulting code is efficient, where the wall clock execution time is the normal measure for efficiency. In the future, there will be an increasing desire for codes to be energy efficient, that is, the amount of energy consumed whilst the code is run is minimised. The use of mixed precision is one proposed methodology for reducing both wall clock execution times...

Lecture notes for the 2017 School for Experimental High Energy Physics Students

Nikos Konstantinidis

Overview of developments in MANTID relating to indirect inelastic spectroscopy July 2016 - July 2017

Louise McCann
The Manipulation and Analysis Toolkit for Instrument Data (MANTID) is an open source cross- platform application that provides a framework for data reduction and analysis relating to neutron and muon techniques. This document aims to detail the development completed in MANTID used Indirect Inelastic neutron spectroscopy (INS) and covers MANTID releases 3.8, 3.9 and 3.10. This development was focused on maintaining the Graphical User Interfaces (GUIs), the underlying algorithms, and introducing new algorithms designed to...

A machine learning approach to the classification of technical abstracts in a two-level ontology

Emma Tattershall & Erica Y Yang
This paper describes an approach to multi-label hierarchical document classification on an open- source corpus of 30,000 grant proposals. After text cleaning and feature extraction, an array of linear classifiers are trained and evaluated with a number of metrics, and found to classify unseen documents into 34 categories with a precision of 80%

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...

CLF 2010 - 2011 : Central Laser Facility Annual Report

B E Wyborn

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.

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

Summary of space weather worst-case environments. Revised edition

M.A Hapgood, M Angling, G Attrill, C Burnett, P Cannon, M Gibbs, R Harrison, C Hord, R Horne, D Jackson, B Jones, J Preston, J Rees, A Richards, K Ryden, R Tanner, A Thomson & M Willis

Initial assessment of the measurement and retrieval performance of the Upper-Atmospheric Terahertz Limb-Sounder LOCUS

D Gerber, R Siddans, W Feng & T Kovacs
This is the Final Report of the CEOI funded pathfinder project "LOCUS Preparatory Activities for EE-9". The aim of the study was to increase the Science Readiness Level of the ESA Earth Explorer 9 candidate mission LOCUS, a THz limb-sounder for the upper atmosphere. This is achieved by performing linear retrieval simulations to assess the retrieval errors of the mission. Crucially, this includes a first ever retrieval assessment of the key mesospheric - lower thermospheric...

SCARF Annual Report 2015-2016

Derek Ross

SCARF annual report 2016-2017

Derek Ross

EPSRgui manual

Sam Callear

Simulation support within MANTID for molecular spectroscopy

Daniel Nixon
This document aims to describe the current state of the support for loading and manipulating data created with an external simulation package within Manipulation and Analysis Toolkit for Instrument Data (MANTID) as well as the means in which this data can be visualised and compared with experimental data.

Simulating hyperfine coupling constants of muoniated radicals using density functional theory calculations

Jamie Peck, F L Pratt & S P Cottrell
In this work we consider potential benefits, and limitations of linking ab initio Density Functional Theory (DFT) methods with existing ?SR data analysis codes. This is motivated by the desire to provide users of the ?SR technique with additional tools to help them better understand and interpret their data. The DFT method may be considered as complementary to the ?SR technique. It is essential for interpreting muonium chemistry type experiments, where it provides the experimenter...

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 2015

J Armstrong, H Bordallo, Fernando Bresme, Carlos Cabrillo, L Chi, Gianfelice Cinque, F Demmel, JP De Vicente, Pedro Duarte Vaz, F Fernandez-Alonso, Ricardo Fernandez-Perea, Sara Fletcher, V Garcia Sakai, Anne Guilbert, MA Gonzalez Gonzalez, H Hedgeland, Spencer Howells, I Iriarte-Carretero, Zheng Jiang, M Jura, Maths Karlsson, P J C King, Maciej Krzystyniak, A Lazzarini, P Li … & I Vázquez-Fernández

Several parallel-in-time methods to solve partial differential equations

Philippe Gambron
We introduce a parallel-in-time method solving partial differential equations by alternating between a coarse and a fine grid. We present as well the classical algorithm Parareal and a more recent development, Paraexp.

ISIS 2015 : neutron and muon source annual review

Sara Fletcher

Battery Material Candidates Sample 1

The MODES user guide v3

Spencer Howells, V Garcia Sakai, F Demmel, M T F Telling & F Fernandez-Alonso

Dispersions of triolein, inclusion of water and lipolytic activity.

, &
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...

Probing Magnetic Correlations in HKUST-1

, , &
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...

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

, , , &
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...

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