eMinerals: Science outcomes enabled by new grid tools

Alfredsson, M. and Artacho, E. and Blanchard, M. and Brodholt, J. P. and Catlow, C. R. A. and Cooke, D. J. and Dove, M. T. and Du, Z. and de Leeuw, N. H. and Marmier, A. and Parker, S. C. and Price, G. D. and Pruneda, J. M. and Smith, W. and Todorov, I. and Trachenko, K. and Wright, K. (2005) eMinerals: Science outcomes enabled by new grid tools. In: Proceedings of the UK e-Science All Hands Meeting 2005. EPSRC, pp. 788-795. ISBN 1904425534

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Abstract

In the eMinerals project we use computational modelling to research mineralogical processes at an atomistic level, providing information on transport and immobilisation processes of pollutants, including radioactive waste. Prior to the eMinerals project most calculations where undertaken on so-called model systems. With the new grid tools, available within the eMinerals project, we are instead approaching calculations on realistic systems. Initial science results; a few computational developments; and grid tools employed in the eMinerals project are presented in the paper

Item Type:	Book Section
Uncontrolled Keywords:	2005 AREP 2005 P IA49
Subjects:	99 - Other
Divisions:	99 - Other
Page Range:	pp. 788-795
Depositing User:	Sarah Humbert
Date Deposited:	02 Feb 2012 11:26
Last Modified:	23 Jul 2013 09:58
URI:	http://eprints.esc.cam.ac.uk/id/eprint/1558

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