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Clusters of Sodium and Carbonate Ions
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Clusters of Sodium and Carbonate Ions

July 14, 2010
Clusters of sodium (pink) and carbonate (gray and red) ions in aqueous solution. A snapshot of molecular dynamics (or MD) computer simulations of aqueous fluids relevant to the geological sequestration of carbon dioxide (CO2).

More about this Image Molecular dynamics research at the University of Illinois is giving scientists a fundamental understanding of the chemistry behind what may someday become a method of disposing of excess greenhouse gases. There is no doubt that CO2 levels have increased since the industrial revolution, but is the CO2 increase causing global warming through the greenhouse effect? And if it is, what can be done about it?

James Kirkpatrick, a geology professor at the University of Illinois at Urbana, Champaign, and his colleague Andrey Kalinichev are currently working on the chemistry behind a possible solution to the problem. They're creating molecular dynamics models of CO2 and other chemical species as they dissolve in water, as well as models of this water-CO2 solution as it interacts with mineral surfaces. These simulations, which are being run on a supercomputer at the university, will help researchers develop methods of "sequestering" CO2--injecting it deep into the ocean or deep groundwater aquifers where it won't interact with the atmosphere and won't have the same negative environmental impact.

This work is being supported in part by National Science Foundation grant EAR 97-05746, "NMR and Quantum Chemical Computational Study of Silicate-Based Materials," awarded to E. Oldfield and R. J. Kirkpatrick. (Year of image: 2000)