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Newsletter - January 31, 2020

Dear MARVEL'ers,

Please find below our latest newsletter, with highlights, news, and events linked to the MARVEL community.  

This month, read about our continued research on heat equations,  on a new material that can capture carbon dioxide from wet flue gases, as well as on solid-state electrolytes, among others.

For your agendas, there is a panel discussion on scientific research in industry (Feb 6), subject to registration, and don't forget this month's Junior Seminar (Feb 21).

We would also like to the take the opportunity to welcome Prof. Titus Neupert (UZH) as a new MARVEL PI. He will take over Alexey Soluyanov’s group and is welcome as a full member of MARVEL in the framework of project D&D6. Despite the sad circumstances, we look forward to collaborating with him and the group.


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.  

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.

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. 

Wannier90 program becomes community code in major new release

Wannier90—a computer program for generating maximally-localized Wannier functions and using them in the computation of advanced electronic properties of materials—has become a community code with a wide base of contributors over the last few years. This has resulted in a major new release with novel features described in the paper Wannier90 as a community code: new features and applications, published in Journal of Physics: Condensed Matter.

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. 

Read MARVEL Highlights here.


Two new INSPIRE Potentials fellows will join MARVEL for their Master's research projects

We are happy to announce that Dune André (Ecole Normale Supérieure, Paris) and Yuting Chen (ETHZ) were granted INSPIRE Potentials – MARVEL Master's Fellowships after the October 2019 call. The two women will join MARVEL labs for a 6-month Master's research project — congratulations!

NCCR MARVEL's Marzari, partner groups receive SNSF Sinergia funding to explore all facets of hydronics

A team of researchers including NCCR MARVEL’s Nicola Marzari won a Sinergia grant worth 2.79 million Swiss francs in the SNSF’s June 2019 call, which funded 23 new projects, the majority for a four-year period. The program promotes the interdisciplinary collaboration of up to four groups proposing breakthrough research.

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.

Interested in a research career in industry?

Panel Discussion: "Scientific research in industry: What you want to know"

Feb 06, 2020, from 16:30 until 18:00, CM4, EPFL

A PhD or post-doc?  You are probably considering  a possible career in industry but don't know much about research in industry. So, on February 6, the NCCR MARVEL will host a panel discussion to help you learn more. Participation is free of charge, but, for organizational purposes and because of limited space, we ask that you register by Monday, 3 February, 2020 using this form. 

Gender bias in AI

AI & Gender: A Practical Human Rights Toolbox

Feb 13, 2020, from 10:00 until 14:00, EPFL, Room BI AO 448

On Feb 13, 2020, the Digital Humanities Institute in collaboration with the Equal Opportunities Office  at EPFL will host a 3-hour practical, agile and interactive workshop "AI & Gender: A Human Rights Toolbox" for students on the EPFL Campus.

MARVEL Junior Seminar

MARVEL Junior Seminar — February 2020

Feb 21, 2020, from 12:15 until 13:30, EPFL, MED 0 1418

Welcome to the 31st MARVEL Junior Seminar on Friday February 21, 2020, 12:15 pm, EPFL, room MED 0 1418. Benjamin Helfrecht (COSMO, EPFL) and Yawei Li (CSEA, EPFL) will present their research. The seminar will be chaired by Kristians Cernevics.

Save the date!

[CANCELED] — Ig Nobel Award Tour Show 2020

Mar 30, 2020, from 18:00 until 20:00, EPFL, Forum Rolex

Due to event restrictions linked to the coronavirus, the Ig Nobel Award Tour Show 2020 at EPFL is canceled, which we greatly regret.

Psi-k conference

Aug 22, 2022, 14:00 until Aug 25, 2022, 18:00, SwissTech Convention Center, EPFL

Psi-k 2022 is the 6th general conference for the worldwide Psi-k community. Typically held every 5 years, this event is the largest worldwide in first-principles simulations. With more than 1000 participants attending the past 2010 and 2015 editions, it promises to be the most exciting, defining event in the field, offering an intense but enjoyable atmosphere, in addition to a chance to explore the beautiful region around Lausanne and Lake Geneva.  

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