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 ...

Artificial intelligence helps to predict hybrid nanoparticle structures


Predicting atomic structures of hybrid metal nanoparticles is, in principle, a similar problem to completing the floret shell of a "blown-out" dandelion. What are the optimal sites to add molecules (grey) on top of a metal core (in this case gold, orange spheres)? Visualization: Sami Malola, University of Jyväskylä.
4 Sep 2019 Helsinki - Researchers at the Nanoscience Center and Faculty of Information Technology in the University of Jyväskylä, Finland, have achieved a significant step forward in predicting atomic structures of hybrid nanoparticles. A research article published inNature Communicationson 3 September 2019, demonstrates a new algorithm that "learns" to predict binding sites of molecules at the metal-molecule interface of hybrid nanoparticles by using already published experimental structural information on nanoparticle reference systems. The algorithm can in principle be applied to any nanometre-size structure consisting of metals and molecules provided that some structural information already exists on the corresponding systems. The research was funded by the AIPSE research programme of the Academy of Finland - Novel Applications of Artificial Intelligence in Physical Sciences and Engineering Research.

Nanometre-sized hybrid metal nanoparticles have many applications in different processes, including catalysis, nano-electronics, nanomedicine and biological imaging. Often it is important to know the detailed atomic structure of the particle in order to understand its functionality. The particles consist of a metal core and a protecting layer of molecules. High-resolution electron microscopes are able to produce 3D atomic structures of the metal core, but these instruments cannot detect the molecular layer that consists of light atoms such as carbon, nitrogen and oxygen.

The new algorithm published by the researchers in Jyväskylä helps to create accurate atomic models of the particles' total structure enabling simulations of the metal-molecule interface as well as of the surface of the molecular layer and its interactions with the environment. The algorithm can also rank the predicted atomic structural models based on how well the models reproduce measured properties of other particles of similar size and type.

"The basic idea behind our algorithm is very simple. Chemical bonds between atoms are always discrete, having well-defined bond angles and bond distances. Therefore, every nanoparticle structure known from experiments, where the positions of all atoms are resolved accurately, tells something essential about the chemistry of the metal-molecule interface. The interesting question regarding applications of artificial intelligence for structural predictions is: how many of these already known structures we need to know so that predictions for new, yet unknown particles become reliable? It looks like we only need a few dozen of known structures", commented the lead author of the article, Sami Malola, who works as a University Researcher at the Nanoscience Center of the University of Jyväskylä.

"In the next phase of this work we will build efficient atomic interaction models for hybrid metal nanoparticles by using machine learning methods. These models will allow us to investigate several interesting and important topics such as particle-particle reactions and the nanoparticles' ability to function as delivery vehicles for small drug molecules", stated Academy Professor Hannu Häkkinen, who led the study.

Hannu Häkkinen's collaborator, professor Tommi Kärkkäinen from the Faculty of Information Science in the University of Jyväskylä continued: "This is a significant step forward within the context of new interdisciplinary collaboration in our university. Applying artificial intelligence to challenging topics in nanoscience, such as structural predictions for new nanomaterials, will surely lead to new breakthroughs."

In addition to Sami Malola, Hannu Häkkinen and Tommi Kärkkäinen, the article was co-authored by University teacher Paavo Nieminen, PhD student Antti Pihlajamäki and postdoctoral researcher Joonas Hämäläinen. The work utilised supercomputer resources at the Finnish national supercomputing centre (CSC) and at the Barcelona Supercomputing Center (BSC), as a part of a PRACE - Partnership for Advanced Computing in Europe - project.

The paper titled " A method for structure prediction of metal-ligand interfaces of hybrid nanoparticles " has been published inNature Communications.
Source: Academy of Finland

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 ...