MARVEL Industrial Newsletter

October 2018

We are pleased to send you the fourth issue of the Industrial Newsletter of NCCR MARVEL, the Swiss Center on Computational Design and Discovery of Novel Materials, funded by the Swiss National Science Foundation. With EPFL as the leading house, MARVEL currently involves 35 principal investigators across 12 Swiss academic institutions.

Our NCCR is now entering phase II with a new structure featuring six Design & Discovery projects as well as two Incubator projects centered on specific materials. All the details can be found in the news that follows.

From September, Materials Cloud has been open to everyone outside MARVEL to upload quality, curated data. It's an official partner of Nature Scientific Data, and it fulfills all the criteria that the SNSF or the EU require for data management plans. It is actually considered a model that is far ahead of the curve : http://materialscloud.org .

In phase II, we will foster the development of industrial partnerships focused on the discovery of materials with specific properties or on new methodological approaches, over a medium- to long-term perspective. Do not hesitate to contact us for more information.

Nicola Marzari, Director of the NCCR MARVEL
Pascale Van Landuyt, Industrial Liaison & Tech Transfer Officer

Top News

Materials Cloud as recommended repository of Nature Research's Scientific Data

We are very pleased to announce a collaboration between Materials Cloud and the Nature Research data journal Scientific Data. Materials Cloud is now a recommended repository of Scientific Data.

MARVEL labs collaborate to revolutionize computational metallurgy

Close collaboration between two NCCR MARVEL labs may soon result in a fundamental change to the traditional simulation approaches in computational metallurgy and a deeper understanding of how processing and composition affect the properties of metals and their alloys.

Machine learning and volcano plots: a very 21st century search for the philosopher’s stone

Catalysts are essential to an endless number of chemical reactions. The right catalyst can make the difference between a process that is industrially viable and one that is not. Identifying new and better catalysts is therefore an important focus of chemical research. In a series of papers, Prof. Clemence Corminboeuf (EPFL) and her colleagues have explored the possibility of extending the use of volcano plots to identify ideal catalysts from heterogeneous and electro-catalysis to homogeneous catalysis. Teaming up with the group of Prof. Anatole von Lilienfeld (University of Basel), the latest paper in the series moreover shows how using quantum machine learning models in combination with volcano plots could considerably speed up discovery.

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Scientific Highlights

The image shows the two-dimensional TiO2 structure with its hexagonal lattice in the top left with the incident photons represented by a beam of light. As water molecules enter from the bottom left, they dissociate into their constituents, O2 and H2.

Quantum chains in graphene nanoribbons

Empa researchers, members of the NCCR MARVEL, together with colleagues from the Max Planck Institute for Polymer Research in Mainz and other partners, have achieved a breakthrough that could in future be used for precise nanotransistors or – in the distant future – possibly even quantum computers, as the team reports in the current issue of the scientific journal "Nature".

The latest version of AiiDA 0.12.2 is available!

Other News and Events

EPFL Rolex Learning Center. Photo by Alain Herzog

Materials Science Day — "Very interesting: top rate presentations and good discussions"

More than 50 people from the materials science scene in Switzerland gathered in Bern on Thursday, 4 October to learn about ongoing CCMX and NCCR MARVEL projects and network. The second Materials Science day featured both experimental and modelling approaches to current challenges in materials science.

COMDI 2018 was a success!

Attracting more than 170 participants, the first edition of the International Workshop on Computational Design and Discovery of Novel Materials (COMDI 2018) held on September 10-12 at the SwissTech Convention Center was a success!

The inventor 2.0: the evolution from the stone age to new materials

On Thursday, 20 September, Nicola Marzari, director of NCCR MARVEL, spoke on Il Giardino Di Albert, a show on Swiss radio station Rete Due. Dealing with both major issues that directly affect our daily lives (pollution, allergies, food) and laboratory research (medicines, new discoveries, inventions), it encourages popular debate on some fundamental themes of society.