New publication in Chemical Society Review: "Advances in theory and their application within the field of zeolite chemistry"

The Center for Molecular Modeling collaborated with the University College of London on a special-issue Chemical Society Review entitled "Advances in theory and their application within the field of zeolite chemistry". The review describes the theoretical methods used for various challenges in zeolite science. Topics include zeolite synthesis, structural modeling, spectroscopy and several applications.

New methods to study zeolite-catalyzed reactions well received by international research community

The article entitled “Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics” has been accepted for publication in Chemistry – a European Journal. The manuscript was ranked top 10% by a board of international referees and is now available online (

The paper reports innovative results on crucial phenomena that are not accessible through conventional quantum chemical calculations and can only be revealed when advanced molecular dynamics techniques are applied. These results were obtained during a fruitful collaboration with Prof. Evert Jan Meijer and Dr. Bernd Ensing from HIMS at the University of Amsterdam. The accepted manuscript emphasizes the need for more advanced modeling tools to investigate chemical transformations under realistic operating conditions and initiates the transition from static to dynamically based modeling tools within heterogeneous catalysis. In this view, the results and methodologies described in the accepted manuscript are of paramount importance in the framework of the ERC Consolidator Grant DYNPOR that was recently obtained by Prof. Veronique Van Speybroeck. In this ERC project, a multitude of molecular dynamics based techniques will be developed and tested to thoroughly study chemical and physical transformation in nanoporous materials.

Veronique Van Speybroeck receives an ERC Consolidator grant

On Friday March 13 2015 the ERC has announced the winners of the ERC Consolidator grants (call 2014). ERC Consolidator Grants are designed to support researchers at the stage at which they are consolidating their own independent research team or programme. The scheme is designed to strengthen independent and excellent new individual research teams that have been recently created.

An ERC Consolidator grant (DYNPOR) with topic “First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials” was granted to Veronique Van Speybroeck.

V. Van Speybroeck has built up a vast expertise on the study of first principle chemical kinetics in nanoporous materials using state of the art molecular modelling techniques. This research was performed within the framework of an ERC starting grant which was awarded in 2010 and successfully completed end 2014.

With this new ERC Consolidator grant (DYNPOR), she will focus on the study of first principle molecular dynamics simulations of complex chemical transformations in nanoporous materials. Chemical transformations in nanoporous materials are vital in many application domains, such as catalysis, molecular separations, sustainable chemistry,…. Model-guided design is indispensable to tailoring materials at the nanometer scale level. Within the framework of DYNPOR, chemical and physical transformations will be studied at conditions that mimic as close as possible real operating conditions. The results are expected to have impact far beyond the horizon of the current project as they will contribute to the transition from static to dynamically based modeling tools within heterogeneous catalysis.

Alexander Bakaev wins ENEN PhD Prize

The European Nuclear Education Network (ENEN) Association, in cooperation with the Joint Research Centre (JRC) of the EuropeanCommission,
organized the final phase of the 8th ENEN PhD Event and Prize 2014.

The final phase of this PhD research competition was held in the framework of the 2014 International Youth Nuclear Congress, IYNC2014, in Burgos, Spain, 6-12 July 2014. Twelve outstanding researchers were selected finalists, among all the received applications, to present the results and scientific contribution of their research works.

It was highly remarkable the friendly and competitive spirit of the event where the questions between the participants raised the interest and admiration for each others' work.

After the evaluation of the Jury, three laureates were granted 1000€ to attend to an international conference to present the result of his/her research work:

◾Marta Nervo, Pol. Torino, Italy
◾Zoltan Perko TU Delft, Netherlands
◾Alexander Bakaev, SCK-CEN, Belgium

With this activity, ENEN aims to promote the research work of PhD students, in particular experimental works. In order to set up a bridge between PhD students and professionals in the nuclear field.

Dr. An Ghysels naar de finale van FameLab Benelux

Dr. An Ghysels eindigde op 4de plaats tijdens de regionale voorronde van FameLab in Brussel, een wereldwijde wetenschapswedstrijd waarbij onderzoekers de uitdaging aangaan om een wetenschappelijk onderwerp dat aansluit bij hun onderzoeksgebied op een voor leken verstaanbare manier uit te leggen in maximum 3 minuten. Wie in de voorrondes als winnaar (1e, 2e, 3e en 4e plaats) uit de bus komt, gaat op trainingsweekend in Amsterdam. De winnaars uit de voorrondes uit Brussel, Wageningen en Groningen nemen het ook tegen elkaar op in de Beneluxfinale. Wie daar als beste gejureerd wordt, gaat naar de finale van FameLab in Cheltenham. Collega UGent'er Philippe Smet (vakgroep Vaste-stofwetenschappen) eindigde op de 1ste plaats.

De finale van FameLab Benelux vindt plaats op 22 mei 2014 om 14u30, NEMO, Amsterdam.

Nature Materials highlights CMM publication

Nature Materials has devoted its 'Material Witness' column to an article by Kurt Lejaeghere, prof. Stefaan Cottenier and prof. Veronique Van Speybroeck in Physical Review Letters. The text of Philip Ball points out the challenges for computational materials design and describes the advantages of the method developed at the CMM:

“One of the biggest problems for all approaches to materials design, whether experimental or computational, however, is that the range of options is so vast. Even screening ternary alloys presents a dizzying number of candidates, while today’s engineering alloys can have ten or more elemental components. The hope here is that computation can at least winnow the list of candidates, even though it’s often necessary to resort to experimental testing of the best ones.

But what does ‘best’ mean? Designing materials has always been a question of compromise, trading one desirable property against another (and cost must almost always be factored in somewhere). It is within this context that Lejaeghere et al. present a new methodology for selecting the best candidates from computational screening of materials (Phys. Rev. Lett. 111, 075501; 2013). They point out that, although one can often use computation to identify a set of materials that outperforms the rest for a particular set of selection criteria, it is harder to rank these candidates in terms of their optimality. This is what the new procedure accomplishes.

It does so by defining a ‘win fraction’ for each pair of candidates, which quantifies the fraction of the trade-off in design criteria that favours one candidate over the other, summed over all the criteria. Then the minimum of the win fraction for each candidate with respect to all the others provides the required ranking factor: the larger this minimum, the better the trade-off in comparison to the rest of the set.

Lejaeghere et al. show that their approach produces intuitively sensible results when searching among tungsten, its binary alloys, and other pure elements, for economical materials with high mass density. Furthermore, they use the same candidate set to identify materials that optimize hardness (for which the computed bulk modulus stands proxy), thermal resistance (cohesive energy) and price. A third, more demanding case, seeks a material needed in nuclear reactors that balances ductility, temperature resistance and price.

Including more complex materials formulations, or examining properties that demand more than a scale-independent density-functional calculation of bulk properties, will doubtless introduce a steep gradient in computational cost. But at least for certain types of problem, the method can find the best of the bunch.”

Reprinted by permission from Macmillan Publishers Ltd: Nature Materials (Philip Ball, 'And the winner is...', Nature Mater. 12, 876 (2013)), copyright (2013).

ir. Lennart Joos at TEDxFullbright, Washington DC

PhD student Lennart Joos presented a talk at TEDxFulbright in Washington DC on April 5 2014. Lennart is currently residing at UC Berkely on a Fulbright Scholarship. Coincidentally, the theme of the TEDx event is dare to think, the slogan of his Alma Mater Ghent University. The event took place at US Chamber of Commerce, Washington DC.

Thesisstudent Sven Rogge winnaar Boston Consulting Group Strategy Cup

(27-02-2014) De Boston Consulting Group Strategy Cup werd dit jaar gewonnen door een team UGent-studenten. Proficiat aan Lena Kalingondo, Bram De Ruyck, Sven Rogge en Heleen Steuperaert.

Afgelopen week gaven meer dan 1.200 Belgische studenten het beste van zichzelf in de BCG Strategy Cup ten voordele van SOS Kinderdorpen. Onder hen ook 229 studenten van de UGent. En met succes, want 'team 42' met studente handelsingenieur Lena Kalingondo (2e master) en burgerlijk ingenieur studenten Bram De Ruyck (1e master), Sven Rogge (2e master) en Heleen Steuperaert (1e master) nam de hoofdprijs mee naar huis. Het winnende team stelde een uiterst sterk idee voor om donaties voor SOS Kinderdorpen mogelijk te maken via de supermarkten. Het initiatief blonk niet alleen uit door het hoge potentieel, maar ook, en vooral, door de pragmatische aanpak die door de studenten werd voorgesteld. Het voorgestelde concept zal verder worden uitgewerkt en de winnende studenten krijgen de mogelijkheid om de impact van hun werk te ervaren in een SOS Kinderdorp in Afrika.



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