Eighth issue of the NCCR MARVEL industrial e-letter
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MARVEL Industrial Newsletter

February 2020

We are pleased to send you the eighth 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.  

Please find below the latest highlights, news and events related to the MARVEL community.

This month, read about our ongoing research in a wide range of fields. From novel equations for modelling heat propagation, to a new computational approach to screening for potential solid-state electrolytes in lithium batteries, materials for CO2 capture and work that may pave the way towards the design of selective catalytic heterogeneous processes, we’re continuing to make advances relevant to industry. There’s an interview with Anatole von Lilienfeld on machine learning, as well as links to MARVEL/CECAM lecture series videos, which are now available on Materials Cloud.

For your agendas, you can already register for the Psi-k 2020 conference at EPFL from September 14 – 17.  Held every five years, it is the largest world-wide in first-principle simulations.


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

Highlights

Researchers generalize Fourier’s 200-year-old heat equation, explaining hydrodynamic heat propagation

Michele Simoncelli, a PhD student here at EPFL, together with Andrea Cepellotti, a former EPFL student now at Harvard, and Nicola Marzari, head of EPFL's Theory and Simulation of Materials laboratory as well as director of NCCR MARVEL, have developed a novel set of equations for heat propagation that goes beyond Fourier’s law and explains why and under which conditions heat propagation can become fluid-like, rather than diffusive. These "viscous heat equations'' show how heat conduction is not only governed by thermal conductivity, which was introduced by Fourier in his well-known macroscopic law of heat conduction, but also by another quantity, thermal viscosity. The theory is in striking agreement with pioneering experimental results in graphite published last year and may pave the way for the design of the next generation of more efficient electronic devices. The paper, Generalization of Fourier's law into viscous heat equations, has been published in Physical Review X.  

New computational screening approach identifies potential solid-state electrolytes

Though researchers have been looking for solid-state electrolytes that could enhance both the safety and performance of lithium-ion batteries for decades, no thoroughly suitable candidate has yet been found. Computational screening may offer better chances of success than previous methods of investigation, largely led by chemical intuition and experiment, but such methods must also meet certain criteria. In a recent paper published in the journal Energy & Environmental Science, NCCR MARVEL researchers Leonid Kahle, Aris Marcolongo and Nicola Marzari present a suitable computational framework for predicting the diffusion of Li-ions in solid-state materials, show how to employ it in large-scale computational screening and use it to identify new ceramic compounds for further experimental investigation. 

New algorithm allows for the rapid identification of entire reaction pathways in complex systems

Researchers led by Stefan Goedecker at the University of Basel have developed an algorithm allowing for the rapid identification of entire reaction pathways in complex systems. Applying it to C60 and C20H20, they show that the reaction pathways found contain valuable information on how these molecules can be synthesized. The paper was recently published in Physical Review Letters. 

MOF co-catalyst allows selectivity of branched aldehydes of up to 90%

Heterogeneous catalysts are often preferred in industrial settings because of their robustness and lower operating costs, but homogenous catalysts still dominate when high selectivity is needed—finding superior heterogeneous catalysts has been a challenge. A recent collaboration between the Paul Scherrer Institute's experimental Syncat Group, led by Marco Ranocchiari, and EPFL’s Laboratory of Molecular Simulation, a computational group led by Berend Smit, has shown how micropores in metal-organic frameworks (MOFs) can enhance selectivity to levels that cannot be achieved with existing catalysts. Though the findings have significant potential in the production of aldehydes, the easy experimental protocol and the chemical and structural flexibility of MOFs means that the approach represents a powerful tool for designing selective catalytic heterogeneous processes in the fine chemical industry overall. A paper on the research has just been published in Nature Communications.

Researchers identify 13 monolayers as potentially promising quantum spin Hall insulator candidates

In a recently published paper, Relative Abundance of Z2 Topological Order in Exfoliable Two-Dimensional Insulators, researchers from MARVEL director Nicola Marzari’s Laboratory of theory and simulation of materials (THEOS) screened a comprehensive database and identified 13 monolayers that are dynamically stable and potentially exfoliable quantum spin Hall insulators. This highlights a relative abundance of such topological order of around 1%. The paper was published in Nano Letters.

Computationally designed material shows improved carbon capture in wet flue gases

Chemical engineers led by Berend Smit, MARVEL deputy director and head of the Laboratory of Molecular Simulation at EPFL have designed a material that can capture carbon dioxide from wet flue gases better than some commercial materials. The work has been published in Nature.

News

MARVEL/CECAM lecture series videos now available on Materials Cloud

Video recordings of lectures held as part of the CECAM/MARVEL "Classics in molecular and materials modeling" and the Mary Ann Mansigh conversation series are now available online on Materials Cloud.

Anatole von Lilienfeld discusses machine learning, new journal in PhysicsWorld interview

Anatole von Lilienfeld, project leader of NCCR MARVEL's Incubator Project 2 and professor of physical chemistry at the University of Basel, was recently named editor-in-chief of a new journal called Machine Learning: Science and Technology. In an interview with PhysicsWorld, he spoke about the role that machine learning plays in science, the purpose of the new journal and how he thinks the field will develop.

MARVEL researchers feature heavily in CHIMIA issue on artificial intelligence

Papers from NCCR MARVEL members Clemence Corminboeuf, Michele Ceriotti, Anatole von Lilienfeld and Teodoro Laino made up nearly half of the scientific articles included in CHIMIA's recent publication focused on Artificial Intelligence in Swiss Chemical Research.

Psi-k 2020: registration is now open!

Psi-k conference

Aug 23, 2021, 13:00 until Aug 26, 2021, 18:00, SwissTech Convention Center, EPFL

IMPORTANT NOTICE: The Psi-k conference – which was originally scheduled to be held in September 2020 – is postponed to next year (Aug. 2021)!Given the current situation, and after having frozen registrations since mid-March, we have now taken the formal decision to postpone the conference to August 23-26, 2021, preserving the same format, plenary and invited speakers, and symposia.The registration platform will be reopened later for registration — the participants who had already registered for this year will be contacted separately.Thank you for your understanding and we look forward to meeting you next year!

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