eScience methods for the combinatorial chemistry problem of adsorption of pollutant organic molecules on mineral surfaces

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
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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