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PRACE Research Conducts Computer Simulations to Study Properties of Nanosized Particles


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Computer simulation of a N-heterocyclic carbene protected gold cluster that electrocatalyses decomposition of CO2.

A doctoral dissertation at the University of Jyvaskyla in Finland demonstrated how computer models of nanosized particles predicted the atomic structure of a cluster of 11 gold atoms.

Credit: Sami Kaappa, University of Jyvskyl

A doctoral dissertation at the University of Jyvaskyla in Finland demonstrated how computer models of nanosized particles predicted the atomic structure of a cluster of 11 gold atoms, as well as the compound's acceleration of carbon dioxide CO2 decomposition.

The Sisu supercomputer at Finland's CSC and the Mare Nostrum system at Spain's Barcelona Supercomputing Center ran the calculations as part of PRACE Research Infrastructures Nanometal project.

Jyvaskyla's Sami Kaappa investigated nanometer-scale gold and silver clusters, finding that simulations could predict possible chemical structures, even with little experimental data available.

Experiments revealed that in the gold-11 cluster, one phosphine ligand is exchanged to carbene, a new type of ligand in clusters.

Said Kaappa, "The kinds of observation of the catalytic activity may contribute to development of new technologies, such as catalytic converters or innovations in recycling harmful compounds."

From HPCwire
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Abstracts Copyright © 2019 SmithBucklin, Washington, DC, USA


 

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