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Metadynamics technique offers insight into mineral growth and dissolution
Date:1/23/2012

rve them and measure how fast they are proceeding in a relatively short amount of computer time.

With the help of metadynamics, the team determined that there are multiple intermediate reactions that take place when a barium ion attaches or detaches at the mineral surface, which contradicts the previous assumption that attachment and detachment occurred all in a single reaction.

"Without metadynamics, we would never have been able to see these intermediates nor determine which ones are limiting the overall reaction rate," Stack said.

To run computer simulations of mineral growth, researchers used the Large-scale Atomic/Molecular Massively Parallel Simulator, a molecular dynamics code developed by Sandia National Laboratories. Co-authors on the paper are the Curtin University (Australia) Nanochemistry Research Institute's Paolo Raiteri and Julian Gale.


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Contact: Emma Macmillan
macmillanee@ornl.gov
865-241-9515
DOE/Oak Ridge National Laboratory
Source:Eurekalert

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