e-Science logo
About NeSC
e-Science Institute
e-Science Hub
e-Science Events
Presentations & Lectures
Technical Papers
Global Grid Links
UK e-Science Centres
UK e-Science Teams
Career Opportunities
Bibliographic Database


e-Science Technologies in the Simulation of Complex Materials


A combination of novel computational and computer science methodologies and teams will develop GRID e-Science technologies to deliver new simulation solutions to problems and fields relating to combinatorial materials science and polymorph prediction. The project will exploit the latest developments in scientific simulation methodologies (both electroni structure and forcefield based) and hardware ranging from desktop to HPC. It will establish a field tested integrated data an, computing e-Science infrastructure customised for these key areas of current materials science. This infrastructure wil among others, enable the automatic submission of simulations triggered by the identification of knowledge gaps in the databas in response to user queries. Furthermore, the automatic integration of experimental and computational results for screenin applications will be supported. The project will interact strongly with other e-Science initiatives, especially the Reality Grid. Direct interactions and collaboration with both UK and European industry will be an essential feature of the project, with technology transfer being one of the project's central aims.

Maturity: Initial Research
Region: UK
Type: Open Call
Grant Value: £790,873.00
Start Date: 01/07/2002
End Date: Not specified
Project Status: funded
Funding Agency: Core

Project Members
Prof C. Catlow

Collaborating Organisations
Avantium Technologies
Btexact Technologies
GlaxoSmithKline (GSK)
The Royal Institution of Great Britain

Component(s) Project Develops
Application Services
Data Management Services
Grid Computational Services
Instrument Management Services
Domain/ Task Ontologies and Metadata

Application Area(s) associated with Project
Engineering & Physical


Last Updated: 22 Jun 12 11:02
This is an archived website, preserved and hosted by the School of Physics and Astronomy at the University of Edinburgh. The School of Physics and Astronomy takes no responsibility for the content, accuracy or freshness of this website. Please email webmaster [at] ph [dot] ed [dot] ac [dot] uk for enquiries about this archive.