eMinerals: Science Outcomes enabled by new Grid Tools

نویسندگان

  • M. Alfredsson
  • E. Artacho
  • M. Blanchard
  • J. P. Brodholt
  • C.R.A. Catlow
  • D. J. Cooke
  • M. T. Dove
  • Z. Du
  • N. H. de Leeuw
  • A. Marmier
  • W. Smith
  • I. Todorov
  • K. Trachenko
  • K. Wright
چکیده

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.

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تاریخ انتشار 2005