White, T. O. and Bruin, R. P. and Wakelin, J. and Chapman, C. and Osborn, D. and Murray-Rust, P. and Artacho, E. and Dove, M. T. and Calleja, M. (2005) eScience methods for the combinatorial chemistry problem of adsorption of pollutant organic molecules on mineral surfaces. In: Proceedings of the UK e-Science All Hands Meeting 2005. EPSRC, pp. 773-780. ISBN 1904425534
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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.
Item Type: | Book Section |
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Uncontrolled Keywords: | 2005 AREP 2005 P IA49 |
Subjects: | 99 - Other |
Divisions: | 99 - Other |
Page Range: | pp. 773-780 |
Depositing User: | Sarah Humbert |
Date Deposited: | 08 Oct 2011 09:41 |
Last Modified: | 23 Jul 2013 09:58 |
URI: | http://eprints.esc.cam.ac.uk/id/eprint/1565 |
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