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How can ab initio simulations address risks in nanotech?

Nature Nanotechnology volume 4, pages 332–335 (2009)Cite this article

Discussions of the potential risks and hazards associated with nanomaterials and nanoparticles tend to focus on the need for further experiments. However, theoretical and computational nanoscientists could also contribute by making their calculations more relevant to research into this area.

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Figure 1: Density functional theory can be used to predict the fraction of (001) surface facets on polyhedral anatase (a form of titania) nanoparticles as a function of temperature and nanoparticle size.
Figure 2: Real nanoparticles interact with the gases, liquids and other nanoparticles surrounding them.
Figure 3: Number of CPU hours needed to simulate a periodic 64 atom [100] oriented slab of platinum using three approaches: molecular dynamics (MD) at 300 K, conjugate gradient methods (CG), and a fully hydrogen passivated version of the same slab using CG.

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Acknowledgements

I acknowledge support from L'Oréal Australia and UNESCO, and thank George Smith for useful discussions.

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  1. Amanda S. Barnard is in the Department of Materials Science & Engineering, CSIRO, Clayton, Victoria 3169, Australia. amanda.barnard@csiro.au,

    Amanda S. Barnard

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Barnard, A. How can ab initio simulations address risks in nanotech?. Nature Nanotech 4, 332–335 (2009). https://doi.org/10.1038/nnano.2009.126

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