eMinerals project

Environment from the Molecular Level

A NERC eScience testbed project

Introduction to the eMinerals project

Background

Many environmental problems, such as transport of pollutants, development of remediation strategies, weathering, and containment of high-level radioactive waste, require an understanding of fundamental mechanisms and processes at a molecular level. Computer simulations at a molecular level can give considerable progress in our understanding of these processes. The vision of the eMinerals project is to combine developments in atomistic simulation tools with emerging grid computing technologies in order to stretch the potential for undertaking simulation studies under increasingly realistic conditions, and which can scan across a wide range of physical and chemical parameters.

The eMinerals project brings together simulation scientists, applications developers and computer scientists to develop UK escience/grid capabilities for molecular simulations of environmental issues. A common set of simulation tools is being developed for a wide range of applications, and the integrated compute/data grid environment that is being established will lead to a signifcant leap in the capabilities of these powerful scientific tools. This work is supported by an effort to support the working of the eMinerals project team as a fully functional virtual organisation and collaboratory.

The eMinerals project team

The project involves scientists from the University of Cambridge (Earth Sciences, Chemistry), University College London (Earth Sciences, Chemistry, Computer Science), The Royal Institution, University of Bath (Chemistry), University of Reading (Computer Science), Birkbeck College (Chemistry) and the Daresbury eScience Centre. Where we all come from can be see in this map.

Relevant internal links

General references

Many of our publications can be found in our Documents page. Some papers that focus on more general aspects the eMinerals project can be downloaded as pdf files by clicking on the links below:

Environment from the molecular level: an escience testbed project.
MT Dove, M Calleja, J Wakelin, K Trachenko, G Ferlat, P Murray-Rust, NH de Leeuw, Z Du, GD Price, PB Wilson, JP Brodholt, M Alfredsson, A Marmier, RP Tyer, LJ Blanshard, RJ Allan, K Kleese van Dam, IT Todorov, W Smith, VN Alexandrov, GJ Lewis, A Thandavan, SM Hasan.
Proceedings of UK e-Science All Hands Meeting 2003, (EPSRC, ISBN 1-904425-11-9) pp 302–305

Grid computing and molecular simulations: the vision of the eMinerals project.
MT Dove and NH de Leeuw.
Molecular Simulations 31, 297–301, 2005

Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid.
M Calleja, R Bruin, MG Tucker, MT Dove, RP Tyer, LJ Blanshard, K Kleese van Dam, RJ Allan, C Chapman, W Emmerich, PB Wilson, JP Brodholt, A Thandavan, VN Alexandrov.
Molecular Simulations 31, 303–313, 2005

eMinerals: Science Outcomes enabled by new Grid Tools.
M Alfredsson, E Artacho, M Blanchard, JP Brodholt, CRA Catlow, DJ Cooke, MT Dove, Z Du, NH de Leeuw, A Marmier, SC Parker, GD Price, JMA Pruneda, W Smith, I Todorov, K Trachenko, and K Wright.
Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 788–795, 2005