Arsenic often appears in minerals rich in iron and sulphur, such as pyrite (fools’ gold). Scientists working as part of eMinerals, a major project funded under the Natural Environment Research Council’s e-Science programme, have found out precisely how arsenic is taken up and held in the pyrite structure and the factors likely to lead to its release. “We now know that arsenic replaces the sulphur in pyrite rather than the iron, and that pyrite is likely to dissolve more easily when arsenic is present,” says Dr Kate Wright, who worked on the project. Further work could identify ways of stabilising arsenic-containing iron sulphide rock by introducing additives that slow the rate at which it dissolves.
The eMinerals project found that a dioxin molecule will bind more strongly to clay surfaces the more chlorine atoms it contains, irrespective of the position of the chlorine atoms in the dioxin molecule. It also found that binding is stronger the greater the electrical charge on the surface. However, water competes with dioxin to bind to surfaces and, in practice, 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.
Both examples involved performing numerous simulations of the interactions between the different minerals in soil and rock with all the known variants of the contaminants. For example, there are 76 different variants of the dioxin molecule and numerous mineral surfaces in the environment to which they can attach, so hundreds of serious calculations are necessary.
The project has developed a grid infrastructure consisting of clusters and condor pools (including campus grids) at the collaborating institutions and resources held on the National Grid Service and the North West Grid. High performance computing resources can also be accessed for particularly large simulations if necessary.
Without access to such grid resources, researchers would have to perform all of the simulations sequentially, taking too much time to be practicable. 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.
Waste in the water – New purification techniques for healthier aquatic ecosystems
24.07.2018 | Eberhard Karls Universität Tübingen
Plenty of habitat for bears in Europe
24.07.2018 | Deutsches Zentrum für integrative Biodiversitätsforschung (iDiv) Halle-Jena-Leipzig
Scientists develop first tool to use machine learning methods to compute flow around interactively designable 3D objects. Tool will be presented at this year’s prestigious SIGGRAPH conference.
When engineers or designers want to test the aerodynamic properties of the newly designed shape of a car, airplane, or other object, they would normally model...
Researchers from TU Graz and their industry partners have unveiled a world first: the prototype of a robot-controlled, high-speed combined charging system (CCS) for electric vehicles that enables series charging of cars in various parking positions.
Global demand for electric vehicles is forecast to rise sharply: by 2025, the number of new vehicle registrations is expected to reach 25 million per year....
Proteins must be folded correctly to fulfill their molecular functions in cells. Molecular assistants called chaperones help proteins exploit their inbuilt folding potential and reach the correct three-dimensional structure. Researchers at the Max Planck Institute of Biochemistry (MPIB) have demonstrated that actin, the most abundant protein in higher developed cells, does not have the inbuilt potential to fold and instead requires special assistance to fold into its active state. The chaperone TRiC uses a previously undescribed mechanism to perform actin folding. The study was recently published in the journal Cell.
Actin is the most abundant protein in highly developed cells and has diverse functions in processes like cell stabilization, cell division and muscle...
Scientists have discovered that the electrical resistance of a copper-oxide compound depends on the magnetic field in a very unusual way -- a finding that could help direct the search for materials that can perfectly conduct electricity at room temperatur
What happens when really powerful magnets--capable of producing magnetic fields nearly two million times stronger than Earth's--are applied to materials that...
The quality of materials often depends on the manufacturing process. In casting and welding, for example, the rate at which melts solidify and the resulting microstructure of the alloy is important. With metallic foams as well, it depends on exactly how the foaming process takes place. To understand these processes fully requires fast sensing capability. The fastest 3D tomographic images to date have now been achieved at the BESSY II X-ray source operated by the Helmholtz-Zentrum Berlin.
Dr. Francisco Garcia-Moreno and his team have designed a turntable that rotates ultra-stably about its axis at a constant rotational speed. This really depends...
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14.08.2018 | Life Sciences
14.08.2018 | Life Sciences