A UK e-Science project is using grid computing to solve two pressing environmental problems. One result could prevent arsenic from leaching into drinking water from the bedrock. Another finding could improve the methods of removing the now-banned industrial chemical, dioxin, from soil.
Arsenic often appears in minerals rich in iron and sulphur, such as pyrite (fools' gold). Scientists from the eMinerals project, part of the Natural Environment Research Council's e-Science programme, have found that arsenic replaces sulphur, rather than iron, in the pyrite structure, and that pyrite is more likely to dissolve when arsenic is present. It is hoped that future work will show which chemicals can be introduced to reduce the rate at which is dissolves.
The scientists used high-performance computing resources from across the country via the National Grid Service and the North West Grid, to perform computationally intensive simulations of all the possible interactions between the different minerals and arsenic.
Without access to such grid resources, researchers would have to perform all of the simulations sequentially, which would take far too long to be practical. Using the eMinerals infrastructure, they can submit all these jobs at once and see the results within a few hours.
Results are automatically returned to a distributed data store with an interface that shows the files as if they are part of a single system. The data can be accessed remotely by collaborating scientists, as well as by those who originally submitted the job.
'We're doing grid properly. We can submit hundreds of jobs from the user's desktop to a number of different compute grids, and get the data back with metadata attached and with the analysis done, and in a state that enables collaborators to understand what the simulations are saying. We're giving control back to the user,' says Professor Martin Dove, eMinerals' principal investigator.
The project used similar methods to explain the way that dioxin molecule binds to clay. The research showed that a dioxin molecule’s ability to bind to a surface is a balance between the binding strength of the dioxin to the surface, the water to the surface, and the dioxin to the water.