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Primeur weekly 2018-04-23

Special

Commissioner Mariya Gabriel sees a growing sense of community in EuroHPC exascale initiative ...

Focus

ETAIS and eInfraCentral: a national and a European approach for offering e-Infrastructure services ...

Exascale supercomputing

The Exascale Computing Project (ECP) appoints GE's Brunon (Dave) Kepczynski as Industry Council Chair ...

Quantum computing

Novel thermal phases of topological quantum matter in the lab ...

Focus on Europe

ISC STEM Student Day opens for sign-up, includes free HPC & Machine Learning tutorial ...

Key role for University of Bristol in new supercomputer collaboration ...

e-IRG Open Workshop to focus on EuroHPC and development of e-Infrastructures in South-Eastern European (SEE) and Eastern-Mediterranean (EM) region ...

The JUWELS supercomputer in Juelich ...

KTH Sweden to organize PDC Summer School - Introduction to High Performance Computing ...

Hardware

Memorandum of Understanding on future international collaboration projects ...

New direct link from South Africa enables global science ...

Integrating optical components into existing chip designs ...

Russian RSC Group deployed the world first 100% hot water liquid cooled supercomputer at Joint Institute for Nuclear Research ...

DDN Storage builds major new engineering facility in Colorado focused on solving AI, Cloud and large-scale enterprise data challenges ...

Cray debuts AMD EPYC processors in supercomputer product line ...

Fujitsu upgrades RIKEN's AI research computer RAIDEN; reaches top tier of processing performance in Japan ...

Fujitsu launches new GS21 mainframe models supporting next-generation mission-critical systems ...

Applications

EMBO Practical Course on Integrative modelling of biomolecular interactions at Barcelona Supercomputing Center ...

Your digital twin: closer than you think - How computer models can predict health and help to prevent and cure diseases ...

From insulator to conductor in a flash ...

Oregon scientists decipher the magma bodies under Yellowstone ...

Some superconductors can also carry currents of 'spin' ...

Improving citizen science and big data analysis ...

Diamond-like carbon is formed differently to what was believed - machine learning enables development of new model ...

AI projected to replace thousands of banking jobs ...

The Cloud

UTSA Open Cloud Institute supports Cloud research & launches certificate programme ...

Diamond-like carbon is formed differently to what was believed - machine learning enables development of new model


Trajectories followed by incident and knockon atoms during energetic deposition of a tetrahedral amorphous carbon thin film. Credit: Miguel Caro/Aalto University.
19 Apr 2018 Aalto - Customised carbon surfaces can be used in areas such as medical science and water purification. Researchers at Aalto University and Cambridge University have made a significant breakthrough in computational science by combining atomic-level modelling and machine learning. For the first time, the method has been used to realistically model how an amorphous material is formed at the atomic level: that is, a material that does not have a regular crystalline structure. The approach is expected to have impact on the research of many other materials.

"The secret of our success is machine learning, through which we can model the behaviour of thousands of atoms over long periods of time. In this way, we have obtained a more accurate model", explained Postdoctoral Researcher Miguel Caro.

The team's simulations reveal that diamond-like carbon film is formed at the atomic level in a different way than was thought. The prevailing understanding over the last 30 years of the formation mechanism for amorphous carbon film has been based on assumptions and indirect experimental results. Neither a good nor even an adequate atomic-level model has been available up to now. The new method has now overturned the earlier qualitative models and provided a precise atomic-level picture of the formation mechanism.

"Earlier, amorphous carbon films were thought to form when atoms are packed together in a small area. We have demonstrated that mechanical shock waves can cause the formation of diamond-like atoms further away from the point at which the impacting atoms hit the target", reported Miguel Caro, who performed the simulations on CSC - IT Center for science supercomputers, modelling the deposition of tens of thousands of atoms.

There are countless different uses for amorphous carbon. It is used as a coating in many mechanical applications, such as car motors, for example. In addition, the material can also be used for medical purposes and in various energy-related, biological and environmental applications.

"For us, the most important application is biosensors. We have used very thin amorphous carbon coatings for identifying different biomolecules. In these applications, it is especially important to know the films' electrical, chemical and electrochemical properties and to be able to customise the material for a particular application", explained Professor Tomi Laurila.

Dr. Volker Deringer, a Leverhulme Early Career Fellow, is particularly excited about using these methods for amorphous materials.

"Teaming up has been a great success", concluded Dr. Deringer and Miguel Caro, who are continuing the collaboration between their institutions through ongoing visits. The team expect that their approach will help many others in experimental materials research, because it can give information about materials with a level of precision close to that of quantum mechanical methods, but simultaneously can make use of thousands of atoms and long simulation times. Both of these are extremely important for a realistic picture of the processes in experiments.

"I'm especially excited about the kinds of opportunities this method offers for further research. This atomic-level model produces verifiably correct results that correspond exceptionally well to the experimental results, revealing also for the first time the atomic-level phenomena behind the results. Using the model, we can, for example, predict what kind of carbon surface would be best for measuring neurotransmitters dopamine and serotonin", stated Professor Laurila.

The research titled " Growth Mechanism and Origin of High sp3 Content in Tetrahedral Amorphous Carbon " has been published inPhysical Review Letters, 120, 166101 (2018). The authors are Miguel A. Caro, Volker L. Deringer, Jari Koskinen, Tomi Laurila, and Gábor Csányi.

Source: Aalto University

Back to Table of contents

Primeur weekly 2018-04-23

Special

Commissioner Mariya Gabriel sees a growing sense of community in EuroHPC exascale initiative ...

Focus

ETAIS and eInfraCentral: a national and a European approach for offering e-Infrastructure services ...

Exascale supercomputing

The Exascale Computing Project (ECP) appoints GE's Brunon (Dave) Kepczynski as Industry Council Chair ...

Quantum computing

Novel thermal phases of topological quantum matter in the lab ...

Focus on Europe

ISC STEM Student Day opens for sign-up, includes free HPC & Machine Learning tutorial ...

Key role for University of Bristol in new supercomputer collaboration ...

e-IRG Open Workshop to focus on EuroHPC and development of e-Infrastructures in South-Eastern European (SEE) and Eastern-Mediterranean (EM) region ...

The JUWELS supercomputer in Juelich ...

KTH Sweden to organize PDC Summer School - Introduction to High Performance Computing ...

Hardware

Memorandum of Understanding on future international collaboration projects ...

New direct link from South Africa enables global science ...

Integrating optical components into existing chip designs ...

Russian RSC Group deployed the world first 100% hot water liquid cooled supercomputer at Joint Institute for Nuclear Research ...

DDN Storage builds major new engineering facility in Colorado focused on solving AI, Cloud and large-scale enterprise data challenges ...

Cray debuts AMD EPYC processors in supercomputer product line ...

Fujitsu upgrades RIKEN's AI research computer RAIDEN; reaches top tier of processing performance in Japan ...

Fujitsu launches new GS21 mainframe models supporting next-generation mission-critical systems ...

Applications

EMBO Practical Course on Integrative modelling of biomolecular interactions at Barcelona Supercomputing Center ...

Your digital twin: closer than you think - How computer models can predict health and help to prevent and cure diseases ...

From insulator to conductor in a flash ...

Oregon scientists decipher the magma bodies under Yellowstone ...

Some superconductors can also carry currents of 'spin' ...

Improving citizen science and big data analysis ...

Diamond-like carbon is formed differently to what was believed - machine learning enables development of new model ...

AI projected to replace thousands of banking jobs ...

The Cloud

UTSA Open Cloud Institute supports Cloud research & launches certificate programme ...