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Primeur weekly 2019-09-16

Focus

France is preparing to host an EuroHPC exascale system in 2022/2023 ...

Crowd computing

Purdue's nanoHUB@Home project lets anyone contribute to cutting-edge nanotechnology research - no PhD required ...

Quantum computing

ABN AMRO and QuSoft partnership to explore the power of quantum software ...

Q-CTRL leaps into the global top-10 of quantum start-ups ...

Quantum computers by AQT and University of Innsbruck leverage Cirq for quantum algorithm development ...

IBM and Fraunhofer join forces on Quantum Computing Initiative for Germany ...

Focus on Europe

GENCI to deploy new strategic plan 2019-2023 ...

IBM and SKODA AUTO University collaborate on new digital skills for students ...

Middleware

ORNL staff to highlight OpenACC's role in HPC at Annual Meeting ...

Hardware

Panasas High-performance data storage supports environmentally responsible energy exploration at Magseis Fairfield ...

Supermicro expands high-performance SuperWorkstation system portfolio with launch of new solution ...

National Science Foundation $1,4 million grant will help develop cyberinfrastructure across Midwest ...

Applications

Brain-inspired computing could tackle big problems in a small way ...

From the subatomic to the intergalactic: scientists gather in Leicester to share supercomputer results ...

Artificial intelligence helps to predict hybrid nanoparticle structures ...

Computer simulations predicted structure of gold cluster that chops carbon dioxide ...

Forging new frontiers in AI education: Diercks Hall opens at Milwaukee School of Engineering ...

AI to help drive engine efficiencies on the road ...

ANSYS and LS-DYNA creator Livermore Software Technology Corporation sign definitive acquisition agreement ...

New computing education group joins TACC ...

GPUs power GE code at OLCF hackathons ...

The Cloud

Mellanox to ship record of more than one million ConnectX adapters in Q3 2019 ...

SUSE enhances delivery of modern containerized and Cloud native applications ...

Univa expands Navops launch multi-Cloud automation to the Slurm community ...

Univa unveils Navops Launch 2.0 ...

Computer simulations predicted structure of gold cluster that chops carbon dioxide


Computer simulations helped to predict the atom-precise structure of a cluster comprising 11 gold atoms. In this image is a N-heterocyclic carbene protected gold cluster that electrocatalyses decomposition of CO2. Image: Sami Kaappa, University of Jyväskylä, Finland.
13 Sep 2019 Jyväskylä - A doctoral dissertation taking place today at University of Jyväskylä, Finland, shows successful computer simulations that were able to predict the atom-precise structure of a cluster comprising 11 gold atoms. Later, the compound was observed to speed up decomposition of carbon dioxide. In his research M.Sc. Sami Kaappa used computer simulations to study properties of nanosized particles.

The calculations were run in Finland on CSC's Sisu supercomputer, and Spanish Barcelona Supercomputing Center's Mare Nostrum supercomputer as a part of PRACE Research Infrastructures Nanometal's project. The results can be used for instance in developing catalysts.

Gold and silver nanoclusters can accelerate various chemical reactions. Sami Kaappa, a theoretical physicist, investigated nanometer-sized gold and silver clusters in his doctoral dissertation. Such species have diameter of about one hundred thousandth of a thickness of hair.

Speaking of nanoclusters, we usually mean relatively large molecules with a nucleus consisting of dozens of metal atoms, protected by monolayer of organic molecules so that the structure is stable in solution. Typically, the protecting layer consists of sulfur or phosphine ligands, Sami Kaappa described.

Using simulations, we can predict possible chemical structures even if there is only a little experimental data available, Sami Kaappa told of the methodology.

One of the most remarkable findings of the dissertation research was the structure of a cluster with 11 gold atoms. The work was done in collaboration with experimental groups in Canada and Japan.

The experimentalists were able to synthesize and realize the gold-11 cluster, but the atom-precise structure could not be determined at that point. Using computational methods, I could determine some possible structures, of which a single one seemed to be more favourable than others. Later, the experimental work verified this prediction, Sami Kaappa said.

In the same study, they found that the decomposition of carbon dioxide is accelerated in the presence of the cluster.

In the cluster, one of the phosphine ligands is exchanged to carbene, which is a new type of ligand in clusters. 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. This is also fascinating for a theoretician since the reaction of carbon dioxide to carbon monoxide is still not known in detail, Sami Kaappa concluded.

The dissertation is published in the JYU Dissertations , number 120, Jyväskylä, 2019. ISBN 978-951-39-7833-4 (PDF) URN: ISBN:978-951-39-7833-4 ISSN 2489-9003.

Source: Finnish IT Center for Science Ltd - CSC

Back to Table of contents

Primeur weekly 2019-09-16

Focus

France is preparing to host an EuroHPC exascale system in 2022/2023 ...

Crowd computing

Purdue's nanoHUB@Home project lets anyone contribute to cutting-edge nanotechnology research - no PhD required ...

Quantum computing

ABN AMRO and QuSoft partnership to explore the power of quantum software ...

Q-CTRL leaps into the global top-10 of quantum start-ups ...

Quantum computers by AQT and University of Innsbruck leverage Cirq for quantum algorithm development ...

IBM and Fraunhofer join forces on Quantum Computing Initiative for Germany ...

Focus on Europe

GENCI to deploy new strategic plan 2019-2023 ...

IBM and SKODA AUTO University collaborate on new digital skills for students ...

Middleware

ORNL staff to highlight OpenACC's role in HPC at Annual Meeting ...

Hardware

Panasas High-performance data storage supports environmentally responsible energy exploration at Magseis Fairfield ...

Supermicro expands high-performance SuperWorkstation system portfolio with launch of new solution ...

National Science Foundation $1,4 million grant will help develop cyberinfrastructure across Midwest ...

Applications

Brain-inspired computing could tackle big problems in a small way ...

From the subatomic to the intergalactic: scientists gather in Leicester to share supercomputer results ...

Artificial intelligence helps to predict hybrid nanoparticle structures ...

Computer simulations predicted structure of gold cluster that chops carbon dioxide ...

Forging new frontiers in AI education: Diercks Hall opens at Milwaukee School of Engineering ...

AI to help drive engine efficiencies on the road ...

ANSYS and LS-DYNA creator Livermore Software Technology Corporation sign definitive acquisition agreement ...

New computing education group joins TACC ...

GPUs power GE code at OLCF hackathons ...

The Cloud

Mellanox to ship record of more than one million ConnectX adapters in Q3 2019 ...

SUSE enhances delivery of modern containerized and Cloud native applications ...

Univa expands Navops launch multi-Cloud automation to the Slurm community ...

Univa unveils Navops Launch 2.0 ...