News

Pieter W. Claeys selected for the 69th Lindau Nobel Laureate Meeting

Former CMM member Pieter W. Claeys has been selected to participate in the 69th Lindau Nobel Laureate Meeting. From 31 June to 5 July he will be joining almost 600 other young scientists in Lindau, Germany, to discuss physics and attend lectures, discussion sessions and masterclasses with over 40 Nobel Laureates in Physics and related fields. This selection followed an initial selection and nomination by the Research Foundation Flanders (FWO Vlaanderen).

Once every year, more than 30 Nobel Laureates convene in Lindau to meet the next generation of leading scientists: 500-600 undergraduates, PhD students, and post-doc researchers from all over the world. The Lindau Nobel Laureate Meetings foster the exchange among scientists of different generations, cultures, and disciplines.

An Albert J. Moscowitz Memorial Lecture by speaker Prof. Veronique Van Speybroeck

On Feb 5th, 2019, Prof. Van Speybroeck gave an Albert J. Moscowitz Memorial Lecture at the University of Minnesota about unraveling complex chemical and physical transformations in nanoporous materials at operating conditions.

The Albert J. Moscowitz Memorial Lectureship in Chemistry was established by friends and colleagues of Professor Albert J. Moscowitz (1929-1996) to honor his many contributions to molecular spectroscopy. He was known for his research on the interpretation of optical rotation and circular dichroism spectra in terms of the structures of chiral molecules. In collaboration with colleagues in the medical sciences, he developed important applications of his methods to biomedical systems.

The lecture of Prof. Van Speybroeck highlights the power of advanced molecular dynamics techniques to sample the free energy surface at operating conditions of temperature, pressure, and guest loading. These advanced sampling molecular techniques account for the complexity of the transformation in close agreement with experiment. Examples are taken from zeolite catalysis as well as physical and chemical transformations within metal-organic frameworks.

Visit https://chem.umn.edu/event/moscowitz-memorial-lecture-professor-veroniqu... for more information.

Porous materials measure temperature at molecular level

Researchers of the Center for Molecular Modeling (Ghent University) investigated how so-called metal-organic frameworks breathe as it gets hotter or colder. Using advanced computer simulations, they found that the temperature at which these materials suddenly expand or shrink is tuneable. Their results allow the design of thermostats that work at the molecular level.

The research was supervised by Prof. V. Van Speybroeck and was performed in collaboration with the University of Vienna. It appears in Nature Communications this week.

Ingenious pores

Metal-organic frameworks are riddled with minuscule pores, no more than a billionth of a meter in diameter. Despite this limited size, the pores offer opportunities for a wide array of cutting-edge applications. Metal-organic frameworks thus far attracted attention for the detection of chemical weapons, the transport of drugs in blood or the capture of greenhouse gases.

Materials design through computer simulations

The researchers of the Center for Molecular Modeling focused on the breathing versions of metal-organic frameworks. The pores of these materials open or close as they heat up or cool down. This breathing behaviour gives rise to a sudden increase or decrease of the volume. The UGent scientists now showed that the temperature at which this phenomenon occurs is dependent on the composition of the metal-organic frameworks. Their molecular building blocks can therefore be selected as a function of the temperature at which a reaction is required. In particular, the switching temperature results from a subtle balance between the attraction between the pore walls and the mobility of the atoms.

Molecular thermostat

The findings of the study open new perspectives for the design of thermostats limited to a handful of atoms. Such materials are necessary to be able to deal with the progressive miniaturization of various applications, ranging from electronics to biology. The conversion of heat into volume change moreover offers possibilities for the exploitation of energy at the smallest length scales.

Info:

A detailed technical article on this research has appeared in Nature Communications:
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks, J. Wieme, K. Lejaeghere, G. Kresse, V. Van Speybroeck, Nature Communications, https://www.nature.com/articles/s41467-018-07298-4

ir. Jelle Wieme, dr. ir. Kurt Lejaeghere, Prof. dr. ir. Veronique Van Speybroeck
Center for Molecular Modeling
Tech Lane Ghent Science Park Campus A 903
9052 Zwijnaarde, Belgium

T +32 (0)9 264 65 75 / M +32 (0)478 55 17 46 (J. Wieme)
T +32 (0)9 264 65 60 / M +32 (0)472 63 52 95 (K. Lejaeghere)

Sven Rogge gaat door naar de finale van de Vlaamse PhD Cup

Op woensdag 31 oktober hebben Annelies Coene (EA08), Lode Daelemans (EA11) en Sven Rogge (CMM, EA17) het beste van zichzelf gegeven in de halve finale van de Vlaamse PhD Cup. 16 kandidaten hebben die avond hun jarenlange doctoraatsonderzoek samengevat in een boeiende presentatie van slechts 3 minuten. Twee UGent’ers konden de jury overtuigen: Sven Rogge en Lode Daelemans gaan door naar de finale.

De 8 overgebleven kandidaten nemen het op dinsdag 13 november tegen elkaar op in AMUZ in Antwerpen. De winnaar krijgt een opleiding aan de Vlerick Business School ter waarde van 5.000 euro, de kans om een college te geven bij de Universiteit van Vlaanderen en ruime media-aandacht voor zijn/haar onderzoek. Volg de finale live via Facebook Lite.

We doen een warme oproep aan alle collega’s om te stemmen op Sven voor de publieksprijs. Stemmen kan tot en met 13 november om 18.00u.
https://www.phdcup.be/deelnemer/sven-rogge

Foto © Kevin Faingnaert
(brontekst: https://www.ugent.be/ea/nl/actueel/nieuws/phd-cup)

Sven Rogge nominated for the finals of the PhD Cup 2018

How to introduce the results of your Ph.D. research to a broad audience? With this question in mind, the jury of the Flemish PhD Cup 2018, an initiative of Scriptie vzw, invited 16 young doctors to present their research for a wide audience. Sven Rogge, FWO postdoctoral fellow at the CMM, was nominated for the finals of the Flemish PhD Cup 2018 based on his research on the computational modeling of the mechanical stability of rigid and flexible metal-organic frameworks.

To further disseminate his research, Sven wrote an article on EOS Blogs (in Dutch): "Broeikasgassen: de spons erover?"

More information about the PhD Cup can be found on the official website of the organization or on Sven's profile.

Lecture Evgeny A. Pidko

Dr. Evgeny A. Pidko (TU Delft, The Netherlands) will present the lecture 'On the validity of the “single site” concepts in homogeneous and heterogeneous catalysis' on November 14th at 11h00 at the Center for Molecular Modeling.

Professor Alexandre Tkatchenko visits the Center for Molecular Modeling in the framework of the Solvay Institutes’ New Horizon Lectures in Chemistry

(18-09-2018) The Center for Molecular Modeling warmly welcomed professor Alexandre Tkatchenko to give a lecture and promote the exchange of ideas with young researchers within the frame of the New Horizon Lectures organized by the Solvay Institutes.
On June 1, 2018, Alexandre Tkatchenko, professor in Theoretical Condensed Matter Physics at the University of Luxembourg, visited the Center for Molecular Modeling as part of the New Horizon Lecture Series. This new initiative organized by the Solvay Institutes aims to welcome brilliant young scientists with already high visibility and well established stature to bring them into contact with early-career researchers and promote high-level international collaborations.

Professor Alexandre Tkatchenko currently heads a group at the University of Luxembourg that pushes the boundaries of quantum mechanics, statistical mechanics, and machine learning to develop efficient methods to enable accurate modeling of complex materials. He received a number of awards, including the Gerhard Ertl Young Investigator Award of the German Physical Society in 2011, and two flagship grants from the European Research Council: a Starting Grant in 2011 and a Consolidator Grant in 2017. During his visit, he focused on how to bridge the accuracy of quantum mechanics with the efficiency of machine learning in molecular modeling.

To further promote the open exchange of ideas between professor Tkatchenko and the young researchers at the Center for Molecular Modeling (CMM), ample time was reserved for small-scale meetings and discussions. The CMM, headed by professor Veronique Van Speybroeck (department of Applied Physics, faculty of Engineering and Architecture), is an interfacultary research team composed of about 40 researchers active in various branches of physics, chemistry, biochemistry, and materials science. Awarded with both an ERC Starting Grant and an ERC Consolidator Grant, the group focuses on the computational modeling of physical and chemical transformations in nanoporous materials. The interesting work discussions highlighted the possible synergies between both research groups.

MCEC Lectureship and mini conference: Prof. Veronique Van Speybroeck (CMM)

On September 10, 2018, Prof. Van Speybroeck, received the MCEC 2018 lecture award during a symposium honoring her contributions to the understanding of catalytic phenomena making use of theoretical methods.

In September 2018, she has visited the different MCEC research groups, give scientific lectures and participate in scientific discussions. Visit https://mcec-researchcenter.nl/mcec-lectureship-veronique-van-speybroeck/ for more info.

Professor Veronique Van Speybroeck nominated as ChemPubSoc Europe Fellow

On August 13, 2018, professor Veronique Van Speybroeck (Center for Molecular Modeling, faculty of Engineering and Architecture) was nominated as a ChemPubSoc Europe Fellow, the highest distinction awarded by ChemPubSoc Europe. She received this award in recognition of her extraordinary support and contributions to the development of ChemPubSoc Europe and the development of chemistry in Europe.

Professor Veronique Van Speybroeck founded the Center for Molecular Modeling, an interfacultary research group that has grown to a team of about 40 researchers under her leadership. This multidisciplinary group is active in various branches of physics, chemistry, biochemistry, and materials science. Together with her team, she pioneered the computational modeling of nanoporous materials, for which she was awarded the prestigious ERC Starting and Consolidator Grants.

The associated press release can be consulted here: ChemPubSoc Europe Fellows.

Researchers design a super catalyst to produce plastics and fuels without crude oil

Ghent University researchers used computer simulations to discover a new material that efficiently converts methanol into building blocks for fuels and plastics. This conversion has the potential to replace traditional petrochemical processes based on crude oil. The strength of the methanol-to-olefins (MTO) process is that methanol can be produced from any carbon containing material opening the gate for the utilization of CO₂ captured from the atmosphere. In that view, the MTO process can play a crucial role in reducing CO₂ emissions and our dependence on fossil fuels.

The MTO conversion occurs in a zeolite catalyst, this is a solid material with pores on the nanoscale. A major drawback of current MTO catalysts is that they produce a lot of unwanted side products and even deactivate after a while. As such, the MTO process cannot compete with oil-based petrochemical processes that have been optimized for many years. Currently, the MTO process is already commercialized in China but its low efficiency hampers worldwide large-scale applications.

An international team of researchers now discovered an ingenious way to boost the performance of MTO catalysts, resulting in a material that yields two times more of the most valuable product and has a 9 times longer lifetime compared to commercial catalysts. To this end, the team adapted the architecture of the catalyst at the molecular level by incorporating additional building blocks in the pores of the material. This was enabled by computer simulations of the material to unravel its behavior at the molecular level. The simulations were performed at the Center for Molecular Modeling of Ghent University (http://molmod.ugent.be) under supervision of Prof. Veronique Van Speybroeck and Dr. Kristof De Wispelaere. The new material was synthesized and tested on a lab scale by a large team of researchers at Delft University of Technology, King Abdullah University of Science & Technology, Utrecht University, Eindhoven University of Technology, University of Oslo and ETH Zurich. The exceptionally exciting results provide design guidelines for a new generation of materials that will leverage the transition towards more sustainable chemical processes and will be published in Nature Chemistry (https://www.nature.com/articles/s41557-018-0081-0).

Info
Dr. Kristof De Wispelaere
Center for Molecular Modeling, Ghent University
kristof.dewispelaere@ugent.be

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