The Pawsey Supercomputing Centre

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Molecular modelling of the adsorption of magnesium

Carbonates are ubiquitous materials that are present in our everyday life in the form of scale and sea shells. Calcium carbonate is particularly important for the survival of marine species that are capable of extracting calcium and carbonate ions from sea water to produce their exoskeletons. In the oceans, magnesium is much more abundant than calcium but it is not used by living organisms. However, there is growing experimental evidence that in certain conditions the presence of magnesium promotes the growth of specific forms of calcium carbonate. This project uses the power of the Pawsey Supercomputing Centre’s resources to run molecular dynamics simulations to study the effects of the adsorption of magnesium on the surface of a growing piece of calcium carbonate, examining whether or not it is incorporated and how it modifies the mineral growth over time.

The image shows adsorption of magnesium on calcium carbonate immersed in water. The magnesium ion is represented as a brown sphere while the oxygen and hydrogen atoms of water are represented as red and white spheres. Calcium atoms are coloured in green and the carbonate is composed of a carbon atom (cyan) and three oxygen atoms (red) surrounded by a transparent sphere.

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