Environment from the Molecular Level
A NERC eScience testbed project
About the eMinerals project
What is the project about?
The eMinerals project is primarily concerned with the challenge of using computer simulations performed on molecular length and time scales to address important environmental issues.
Who are the participants?
We are a team of simulation scientists, simulation code developers and computer experts from the universities of Bath, Birkbeck College, Cambridge, Reading and UCL, the Royal Institution and the CCLRC Daresbury. This team is genuinely interdisciplinary, containing a mix of environmental scientists, physicists, chemists and computer scientists.
How is the project structured?
We are organised around three main areas of work:
- The science that drives the whole research effort.
- The development of the codes to serve the science.
- The development of the escience and grid infrastructures upon which to build the research.
What is our challenge?
The development of emerging capabilities is leading to the development of Grand Challenge computational projects in environmental studies. The near future will see the development of projects that are larger by orders-of-magnitude than simulations that are the norm. They will focus on building highly-realistic models, taking account of all physical and chemical variabilities in the systems (e.g. chemical composition, fluid pH, temperature). These simulations will generate massive quantities of data, which cannot be analysed by conventional means. Tackling Grand Challenge simulations will require new methods of collaborative cross-laboratory working patterns. Our challenge is to lay the escience foundations for such an approach.
For the second phase of the eMinerals project, our specific goals are illustrated by the following figure:
This shows the range of mineral surfaces, pollutant adsorbants and simulation methodologies ("level of theory") that are needed to provide a comprehensive assult on modelling pollutants. The eMinerals project team collectively has expertise in all areas of the three-dimensional phase space, and we hope that our work will provide an exemplar on the potential of escience-enabled collaborations operating as virtual oranisations.
Relevant internal links
- eMinerals science work
- eMinerals escience
- Simulation code development
- Documents from the eMinerals project
- Map of project partner locations
- eMinerals people
- eMinerals expertise
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 302305
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, 303313, 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 788795, 2005