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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

Lecture Jack D. Evans

On Friday June 8 at 10.30 am, Jack D. Evans will present his work on 'Computational and Experimental Investigations of the Negative Gas Adsorption Phenomenon' in lecture room Shingo, for which an abstract can be found below. Jack is a computational physicist working on the mechanical stability of breathing materials such as the DUT family. He obtained his PhD from the University of Adelaide in 2015, and subsequently joined the Coudert group at Chimie ParisTech, focussing on the investigation of negative gas adsorption and the application of machine learning tools for nanoporous materials such as zeolites and MOFs. Since September 2017, he is a postdoctoral research in the group of Stefan Kaskel at the Technische Universität Dresden.

Computational and Experimental Investigations of the Negative Gas Adsorption Phenomenon

The flexibility and stimuli-response of metal–organic frameworks (MOFs) give rise to unexpected and often desirable adsorption phenomena. However, a common feature of all isothermal gas adsorption phenomena is increased gas adsorption following an increase in pressure. We investigate adsorption transitions observed for MOFs that exhibit negative gas adsorption (NGA); defined by a spontaneous desorption of gas during a pressure increase for a defined temperature. Our research uses in situ powder X-ray diffraction, gas adsorption experiments and simulation to explore the structural deformations and pore contraction of the materials, which are responsible for NGA. The combination of this varied expertise has highlighted several thermodynamic conditions and material properties required for NGA and approaches to generate new and advanced stimuli-responsive materials.

Lecture by Alexandre TKATCHENKO

PhD students and postdocs present their work to Prof. Alexandre Tkatchenko from Center for Molecular Modeling on Vimeo.

Prof. Alexandre TKATCHENKO will give a lecture entitled 'Bridging the accuracy of quantum mechanics with efficiency of machine learning in molecular modeling' in the framework of the New Horizons Lectures in Chemistry by Solvay Institutes. Friday June 1 2018 at 11:00, iGent Tower, Technologiepark 15, 9052 Zwijnaarde

To attend this lecture, please register at
https://webappsx.ugent.be/eventManager/events/Tkatchenko
before May 29 2018.

ALEXANDRE TKATCHENKO is a Professor of Theoretical Chemical Physics at the University of Luxembourg. He obtained his bachelor degree in Computer Science and a Ph.D. in Physical Chemistry at the Universidad Autonoma Metropolitana in Mexico City. In 2008−2010, he was an Alexander von Humboldt Fellow at the Fritz Haber Institute (FHI) of the Max Planck Society in Berlin. Between 2011 and 2016, he led an independent research group at FHI. Tkatchenko has given more than 190 invited talks, seminars and colloquia worldwide, published more than 120 articles in peer-reviewed academic journals (h-index=49), and serves on the editorial boards of Science Advances (an open-access journal in the Science family) and Physical Review Letters. 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. His group pushes the boundaries of quantum mechanics, statistical mechanics, and machine learning to develop efficient methods to enable accurate modeling of complex materials.

Lecture Prof. Bartolomeo Civalleri

On Wednesday May 2 2018 Prof. Bartolomeo Civalleri of the University of Torino, Italy, will give a lecture entitled 'Large scale hybrid HF/DFT calculations for solids with the CRYSTAL code' at the Center form Molecular Modeling. @ Auditorium Industrieel Beheer, 15:30.

Lecture Dr. Francois Xavier Coudert

Dr. Francois Xavier Coudert from Chimie Paris Tech will give a lecture entitled 'Complex behaviour of fluids in confined spaces of soft porous materials' at the Center for Molecular Modleing on April 25 2018 at 10:00 - Room Shingo, Technologiepark 903, Zwijnaarde.

Lecture Prof. Jin-Chong Tan

Prof. Jin-Chong Tan will give a lecture entitled 'Establishing Connections Between Framework Dynamics and Elasticity of MOFs' on Tuesday April 24 2018 at 10:00 at Room Shingo, Technologiepark 903, 9052 Zwijnaarde.

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