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

 

Paper ID: 1654

eScience methods for the combinatorial chemistry problem of adsorption of pollutant organic molecules on mineral surfaces
Toby O,White Richard P,Bruin Jon,Wakelin Clovis,Chapman Daniel,Osborn Peter,Murray-Rust Emilio,Artacho Martin T,Dove Mark,Calleja

Appeared in: Proceedings of the UK e-Science All Hands Conference 2005 website: http://www.allhands.org.uk/2005/
Page Numbers:
Publisher: Engineering and Physical Sciences Research Council
Year: 2005
ISBN/ISSN: 1-904425-53-4
Contributing Organisation(s):
Field of Science: e-Science

URL: http://www.allhands.org.uk/2005/proceedings/papers/424.pdf

Abstract: We study a set of environmentally-relevant pollutant molecules adsorbing on a pyrophyllite surface. The set of calculations needed for this study exemplify a short and fairly simple workflow; we make use of the existing eMinerals minigrid, and produce our own very simple self-written workflow management tools to govern the process. We show that in the presence of a robust minigrid it is easy to set up and manipulate simple workflows on this scale, and produce scientifically interesting results; the interaction of the molecules with the surface is shown to be largely governed simply by the number of chlorines in the molecule.

Keywords: e-Science, AHM 2005


BIB DOC HTM HTML PDF PPT PS RTF TEX TXT ZIP




 

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.