News

Jelle Wieme receives prestigious De Meulemeester-Piot Prize 2024

Dr. ir. Jelle Wieme has been awarded the Prof. D. De Meulemeester-Piot Prize 2024 that is awarded every four years to a UGent PhD candidate in the field of engineering sciences to encourage scientific research.

In his doctoral thesis under the supervision of prof. dr. ir. Veronique Van Speybroeck, Jelle investigated the phase stability and thermal properties of metal-organic frameworks (MOFs). He performed advanced molecular simulations to better understand these innovative nanomaterials, which are applicable in gas storage and energy management. His work provides valuable insights for the development of MOFs in industrial applications, and emphasizes the need for a balance between porosity and thermal performance. The jury found that Jelle Wieme's thesis on this complex subject was well presented. This award recognizes his contribution to solving societal challenges with sustainable technologies.

Jelle obtained his Master of Science in Engineering Physics in 2015 and his PhD at the Center for Molecular Modelling in 2019. He is currently an advisor at the Centre for Cybersecurity Belgium.

Welcome to our new Master thesis students!

Last Thursday, just before the start of the academic year, we welcomed our new Master thesis students during an introduction session. We wish them an inspiring academic year at Ghent University!

ERC-funded Ph.D. position on modelling strained interfaces and long-range disorder in functional materials

 

The Rogge group, embedded within the multidisciplinary Center for Molecular Modeling (molmod.ugent.be) at Ghent University, Belgium, is looking for a highly motivated Ph.D. researcher to perform state-of-the-art computational research in functional materials design. The Ph.D. candidate will investigate how interfaces and long-range disorder in metal-organic frameworks and metal halide perovskites impact their tendency to undergo phase transitions. This requires developing a multistep approach to determine (i) which types of interfaces and long-range disorder are likely to occur in these materials, (ii) how these features can be modelled accurately at currently inaccessible time and length scales, and (iii) how they alter polymorphism in these materials. Answering these questions is vital to understanding how these realistic, finite-sized materials can be adopted in applications.

This position fits within a recent Starting Grant (StG) STRAINSWITCH awarded to prof Sven M. J. Rogge by the European Research Council (ERC). This grant aims to establish strain engineering as a new in silico approach to designing functional nanostructured materials (see, e.g., doi.org/10.1016/j.matt.2023.02.009). We especially welcome candidates with a strong track record who are – or may become – eligible to apply for a prestigious Ph.D. fellowship at our national funding agency or wish to prepare for a European fellowship.

More info about STRAINSWITCH and the different research topics within this ERC StG project

It is often easy to observe the ability of polymorphic materials to undergo a phase transition through changes in colour, conductivity, photovoltaic efficiency, or other functional properties. In contrast, it is challenging to control under which external stimuli, such as stress, temperature, or adsorption, these materials switch. Yet, enabling such polymorphic materials design would be a game changer for pressing societal challenges, from access to drinking water to producing green energy. However, this requires a firm understanding of how changing a material’s structure impacts its polymorphism and macroscopic function.

STRAINSWITCH aims to transform polymorphic material design by establishing the strain engineering concept. The central characteristic of this in silico approach is strain: the extent to which a material deforms due to external or internal triggers. On the one hand, external stimuli generate strain, even before they activate a phase transition. On the other hand, spatial disorder in a structure, tuneable from the atom to the device scale, also induces strain which interferes with external strain fields. Our fundamental idea is that it is possible to systematically predict which disorder is needed to ensure polymorphism only occurs under well-defined external triggers by balancing these internal and external strain fields.

Don't hesitate to contact prof Rogge (Sven.Rogge@UGent.be) for informal inquiries or more information.

More info about the CMM                        

The CMM groups about 40 researchers from the Faculty of Science and the Faculty of Engineering and Architecture at Ghent University with molecular modelling interests. It is unique in the university as it clusters computational researchers with various backgrounds, from multiple departments and faculties. The CMM aims to model molecules, materials & processes at the nanoscale by bringing together physicists, chemists, and (bio-)engineers while stimulating collaborations across disciplines. This multidisciplinary collaborative mission is the DNA of the CMM and is crucial in achieving scientific excellence in molecular modelling.

The CMM focuses on frontier research in six primary areas: computational material research on the nanoscale, model development, spectroscopy, many-particle physics, chemical kinetics in nanoporous materials, and bio-organic & organic chemistry. Our research is performed within a strong network of partners at Ghent University and at an (inter)national level. To pursue excellence, we strongly stimulate interactions between the various researchers in our team and our vast network of national and international partners. The prospective candidates will join a strongly connected research team and collaborate with national and international academic partners. The research of the CMM is internationally regarded to be at the forefront of its field.

Who are we looking for?

We are looking for a highly motivated Ph.D. candidate with: 

  • a Master’s degree or an international equivalent in physical chemistry, chemical physics, condensed matter physics, statistical physics, theoretical physics, or a related field obtained before your first working day at the CMM.
  • demonstrated experience with coding (Python, C, etc.) and quantum chemistry software (Gaussian, VASP, CP2K, etc.) or force-field-based simulations is an advantage;
  • a strong interest in molecular modelling;
  • excellent research and scientific writing skills;
  • perseverance and an independent, proactive working style;
  • the willingness to look beyond the borders of your discipline and a solid motivation to work in a multidisciplinary team;
  • high-level written and oral English communication skills with the ability to represent the research team effectively internally and externally, including presenting research outcomes at national and international conferences;
  • above all, the ambition to be at the forefront of in silico nanostructured materials design.

What can we offer you?        

A 4-years contract with an attractive salary. The selected candidate will moreover get the ability to strengthen their CV within the context of a strongly motivated and multidisciplinary research team and have the ability to contribute to challenging topical research to solve critical societal questions. They will have the opportunity to attend various international conferences and to include research stays in prominent international research teams in this field. Ghent University boasts a strong community that offers a broad range of training and career possibilities for Ph.D. candidates. The training opportunities focus on research and transferrable skills such as time management, presentation, and leadership skills.

How to apply?

We intend to fill this position as soon as possible, preferably in or before January 2025. Complete applications will be considered on receipt, with interviews occurring on a rolling basis until the position is filled. Interested candidates are requested to prepare the following documents:

  1. the filled out application form (see 2024-08_ApplicationForm_ERC_SR.docx underneath);
  2. a one-page cover letter/motivation letter explaining your interest in these positions, how you fit into the propfile, and how you would tackle this research;
  3. a curriculum vitae;
  4. copies of your Bachelor’s and Master's diploma and transcript (certified record of entire enrollment history at educational school), all merged together. Diplomas and transcripts not in Dutch or English should have an official translation in English.

The files should be saved as four separate PDFs and named as follows:

Application_STRAINSWITCH_PhD_[YourName]_[FileNumber1-4AsListedAbove]

In one mail, these four documents should be sent to Sven.Rogge@UGent.be with the subject “Application STRAINSWITCH YourName”.

Please be aware that only complete applications will be considered.

AttachmentSize
File 2024-08_ApplicationForm_ERC_SR.docx104.65 KB

Veronique Van Speybroeck wins prestigious Francqui Prize

May 23, 2024 – The Francqui Prize for Exact Sciences has been awarded to Professor Veronique Van Speybroeck of Ghent University. She has made groundbreaking contributions to the computer modeling of catalysis, which is essential for most chemical processes. Her work enables the development of more environmentally friendly chemical building blocks for our society and demonstrates her leadership in sustainable technology research.

Catalysis, where a specific substance – the catalyst – speeds up a chemical process without being used up itself, is involved in many of the chemical processes that we encounter every day, from washing clothes with detergents to purifying air and water to transforming crude oil into useful materials. Finding catalysts and the optimal operating conditions has traditionally been no more than educated guesswork. Instead of this trial-and-error approach, Professor Veronique Van Speybroeck (1974) has developed a precise method with her research mapping the behaviour of catalysts at the nanoscale. “Most industrial chemical processes rely on catalysis,” says professor Ben Feringa, Nobel laureate in Chemistry and jury chairman. “Thanks to her pioneering work, we can meticulously understand and explain these complex processes.”

Trained as a physicist and civil engineer, Van Speybroeck uses computer models to predict which materials can function as catalysts and what conditions yield the best results. Factors such as temperature, humidity, and the clever combination of chemical elements can significantly impact the catalyst’s performance. She does this with remarkable accuracy, using sophisticated quantum simulations to consider the many parameters that affect catalysis.

Game changer at the atomic level

Professor Van Speybroeck bridges fundamental research and practical application, which specifically impressed the international jury. She develops theoretical models for real-world use. These models lay the groundwork for new catalysts and nanomaterials that could, for example, capture and convert a greenhouse gas like CO2 into circular chemicals, store green hydrogen efficiently for transport, or detect and capture volatile harmful substances in the air. “Her fundamental work is a game-changer,” says Feringa, “and it opens the door to future technologies for a sustainable industry.”

Her research is conducted on the smallest conceivable scale, the nanoscale, and is at the intersection of physics, chemistry, (bio-)engineering, and materials science. “I enjoy exploring other domains and learning from people who are not in my field,” says Professor Van Speybroeck. “By being open to things you don’t know and collaborating with people from different backgrounds, we can analyse and resolve the most complex problems from various angles. When we think outside of the box, beautiful science becomes possible.” Today, Professor Van Speybroeck and her team are advancing their research on artificial intelligence and machine learning to forecast the behaviour of realistic, often imperfect, materials.

She co-founded and grew the Center for Molecular Modeling at Ghent University with this philosophy of working across disciplines. The center is a multidisciplinary research team of 40 members pushing the boundaries of computer-driven chemistry. Besides her own research, which has led to numerous prestigious invitations, nationally and internationally, she values her role as a motivating mentor for future scientists.

About the Francqui Prize

A prestigious award - The Francqui Prize is sometimes called the 'Belgian Nobel Prize' because of its rich history and international character. The Francqui Foundation was created in 1932 by Belgian diplomat Emile Francqui and then-President of the United States, Herbert Hoover. After World War I, these two influential figures dedicated considerable efforts to boost and encourage scientific research through emerging science organizations in Belgium. The Foundation's multidisciplinary Board of Directors is currently led by Herman Van Rompuy, Honorary President of the European Council and Minister of State, and by Professor Pierre Van Moerbeke, CEO and a former winner of the Francqui Prize.

Each year, the Francqui Foundation awards 250,000 euros to a scientist, alternating between exact sciences, humanities, and biological and medical sciences. Several Francqui Prize laureates have later received international awards, some even the Nobel Prize. Belgian Nobel laureates in Chemistry, Medicine, and Physics – Ilya Prigogine, Christian de Duve, and François Englert – received the Francqui Prize in 1955, 1960, and 1982 respectively.

Press contact - cmm.office@ugent.be or +32 9 296 65 36

NL-press

FR-press 

Vacancy for a PhD student: Development of molecular dynamics simulations with explicit-electron models

In the frame of a recently approved research project “Groundbreaking models for spectroscopy and charge transport in molecular dynamics simulations” by the principal investigators Prof. Dr. Ir. Toon Verstraelen and Dr. Jelle Vekeman, a Ph.D. position is available at the Center for Molecular Modeling of Ghent university.

Molecular dynamics is an exceptional simulation tool that connects fundamental physics with more applied research. It is the workhorse in our collaborations with experimental researchers to enrich their findings with computational predictions and insights. Such simulations rely on an interatomic force model, which is always a trade-off between computational efficiency, accuracy and the ability to describe all relevant physics. Recently, we proposed the electron Machine Learning Potential (eMLP), which reconciles these requirements in a unique way: it is not only fast and accurate, but also able to describe physical and chemical phenomena inaccessible to analogous models, such as spectra and charge transport.

The aim of your thesis is to develop new explicit electron models (mathematical framework, software implementation and parameter estimation) and to validate them with production simulations relevant to our collaborations with experimental research groups working on lubrication, batteries and porous materials. The central hypothesis is that explicit electron models offer a favourable balance between accuracy and computational cost for specific simulations of interest: ionic charge transport, vibrational spectroscopy (IR, Raman) and response properties of condensed phases (dielectric, piezoelectric and piezoionic properties).

You will carry out your research at the Center for Molecular Modeling (CMM), which is a multidisciplinary research center of around 40 researchers from the faculties of Science and Engineering and Architecture with molecular modeling interests. The CMM aims to model molecules, materials and processes at the nanoscale by bringing together physicists, chemists, (bio-)engineers and stimulating collaborations across disciplines. Within the CMM, collaborative research between researchers with various backgrounds and from various departments is pursued. This multidisciplinary collaborative mission is the DNA of the CMM and key to achieving scientific excellence in the field of molecular modeling.

What we can offer you:

  • You will work in a highly motivated and dynamic team, where you will be actively trained by different researchers in the team, which consists of various junior and senior researchers with diverse backgrounds.
  • You will have the opportunity to develop your skills through active participation in international conferences and international research stays at the most prominent universities worldwide with which we collaborate.
  • Interested candidates will also have the opportunity to contribute to the educational activities of the CMM, e.g. by helping with tutorials.
  • We offer a full-time position as a doctoral fellow, consisting of an initial period of 12 months, which - after a positive evaluation, will be extended to a total maximum of 48 months.
  • Your contract will start on 01/09/2024 at the earliest.
  • The fellowship amount is 100% of the net salary of an AAP member in equal family circumstances. The individual fellowship amount is determined by the Department of Personnel and Organization based on family status and seniority. A grant that meets the conditions and criteria of the regulations for doctoral fellowships is considered free of personal income tax. Click here for more information about our salary scales
  • All Ghent University staff members enjoy a number of benefits, such as a wide range of training and education opportunities, 36 days of holiday leave (on an annual basis for a full-time job) supplemented by annual fixed bridge days, bicycle allowance and eco vouchers. Click here for a complete overview of all the staff benefits (in Dutch).

Job profile

  • You are highly motivated to become an independent researcher and to contribute to fundamental research with the potential to address societal challenges, e.g. related to energy applications.
  • You have a strong academic record that demonstrates your potential to become an excellent researcher.
  • You have excellent communication skills and a strong motivation to collaborate both with researchers within the CMM and with external researchers in our network.
  • You have or will soon obtain your master’s degree in the field of Chemistry, CHemical Engineering, Physics, Physical Engineering, or similar study programs.
  • We are looking for candidates with a proactive working style, a willingness to look beyond the boundaries of their own discipline and a strong motivation to work in a multidisciplinary team
  • Experience with quantum chemistry software (Psi4, Qauntum Espresso, GPAW, …) and programming (Python, Pytorch, JAX, C++, ...) is an advantage. For students without modelling experience, we will provide active training during the first months.

How to apply

We would like to fill this position as soon as possible. Interested candidates are requested to prepare the following documents:

  1. A motivation letter
  2. A curriculum vitae
  3. Copies of the relevant diplomas and transcripts, i.e. certified records of your entire enrolment history at educational institutions. Diplomas and transcripts that are not in Dutch or English must be accompanied by an official Dutch or English translation.

The files must be saved in PDF format and named as follows:

[File number as listed above]_[Your name]_Application_PhD_eMLP_MD.pdf

All these documents must be sent before May 31, 2024 to cmm.vacancies@ugent.be with the following subject:

[PhD eMLP MD] Your name

Contact person

You can contact Toon.Verstraelen@UGent.be for questions about the vacancy. However, applications must be submitted to cmm.vacancies@ugent.be in the correct form as described above before May 31st, 2024.

MOFSIM2024

On April 10-12, 2024, all researchers working on Metal-organic frameworks were welcomed at the MOFSIM2024 conference in Montpellier.

The MOFSIM2024 workshop aimed to address the current state of the art, limitations, and perspectives on the computational tools applied to metal-organic frameworks with a special emphasis on four main topics:

  1. Data Management and Standardized Data
  2. Electronic Structure Methods and Derived Properties
  3. Reliable Characterization and Modeling of Mesoscale Systems Bridging Length and Time Scales
  4. Numerical Approaches Needed Towards Tailored MOF Systems for Real Applications

During the workshop, computational modelers as well as experimentalists shared their expertise on each of these four topics.

Since the topic of the conference is closely related to our research, the CMM was well represented. Veronique Van Speybroeck was member of the organizing committee and Ruben Goeminne gave a contributed talk on ‘DFT-Quality Adsorption Simulations in Rigid and Flexible Metal-Organic Frameworks Enabled by Machine Learning Potentials’. Juul De Vos received a poster prize for his poster on ‘High-throughput screening of covalent organic frameworks for carbon capture’. In addition the following posters were presented:

  

Honorary doctorate for prof. Weckhuysen on Dies Natalis

Every year on Dies Natalis, Ghent University awards various honorary doctorates. This year, one of the Honorary doctorates was awarded to prof. Bert Weckhuysen from the Utrecht University for his exceptional scientific achievements in the field of in-situ and operando spectroscopy in the field of heterogeneous catalysis. Honorary supervisors are Professors Veronique van Speybroek of the Center for Molecular Modeling and Kevin van Geem of the Laboratory of Chemical Technology both belonging to the Faculty of Engineering and Architecture. We are proud on our collaboration with his group, which proves how computational and experimental research is able to push boundaries in our fundamental understanding of processes on a molecular level and can help to develop sustainable chemical processes and future generation catalysts.

Professor Bert Weckhuysen is a leading professor in Inorganic Chemistry and Catalysis at Utrecht University. He is considered one of the founders of in-situ spectroscopy of heterogeneous catalysts. His research focuses centrally on the development of structure-activity relationships in the field of heterogeneous catalysis and materials science. This research also plays a major role in the path towards more sustainable chemistry. Professor Weckhuysen is strongly convinced that chemistry is the key to transforming towards a more sustainable society. Professor Weckhuysen's work has been awarded many scientific prizes and distinctions, including the Spinoza Prize, the highest scientific award in the Netherlands.

On March 21st, prof. Weckhuysen gave a public lecture ‘Towards a More Sustainable and Circular Society: Dreams Become Reality with Chemistry and Catalysis’.

Sources

Paper selected within the themed collection ‘Catalysis Science and Technology Most Popular 2023 Articles’

During summer 2023 Pieter Cnudde, Michel Waroquier and Veronique Van Speybroeck published a paper on ‘Universal descriptors for zeolite topology and acidity to predict the stability of butene cracking intermediates’ in Catalysis Science and Technology. This publication has now been selected in a themed collection of the most popular 2023 articles in Catalysis Science and Technology.

 

Figure taken from Catal. Sci. Technol., 2023,13, 4857-4872

The search for a proper catalyst with an optimal conversion, selectivity and lifetime is a topical research area in the transition toward a more sustainable chemical industry. Universal descriptors for (re)activity can be a powerful tool to predict the behavior of (new) catalyst materials a priori and therefore eliminating the necessity to perform expensive computational simulations or experiments. In this study, we investigated how the pore topology and acidity of zeolites influence the stability of intermediates upon alkene adsorption. We showed that relatively simple descriptors for acidity/topology allow to construct highly reliable linear relationships for determining the carbenium ion stability upon isobutene protonation. Our study highlights that identification of universal descriptors and construction of structure-activity relationships from advanced molecular dynamics simulations has the potential to accurately predict material properties in the field of zeolite catalysis.

For further reading: https://doi.org/10.1039/D3CY00642E

Two new PhDs at CMM

In the first half of November 2023 two of our PhD students successfully defended their PhD thesis. Underneath you can read a bit more on the work they did at CMM in the past years.

Congratulations Sander and YingXing!

Sander Borgmans

In-Depth Computational Characterization of the Structure and Dynamics in Covalent Organic Frameworks – Monday November 6, 2023

Supervisors: prof. Veronique Van Speybroeck and prof. Sven Rogge

Summary

Throughout history, mankind has demonstrated a remarkable ability to discover, manipulate, and develop materials to address the challenges of their time. Several decades ago, this ingenuity led to the development of nanostructured materials designed with atomic precision. Within this new class of materials, covalent organic frameworks are particularly interesting, endowing an enormous functionality given their internal pore architecture with molecule-sized pores and/or channels. In addition, they are rationally designed through a reticular building block process, allowing them to be tailored toward specific applications. However, this requires a fundamental understanding of their structure, and how this modular structure gives rise to certain properties. The aim of this PhD dissertation is therefore to construct reliable computer models for the structural characterization of covalent organic frameworks and the study of how their structural variations on the nanoscale can have macroscopic consequences. In this way, this research brings theory and experiment closer together, for which various techniques have been developed, or further extended, to enable molecular simulations that can deal with the complexities of these materials at the nanoscale.

YingXing Cheng

Development and Applications of the Frequency-Dependent Polarizable Force Field ACKS2ω – Monday November 13, 2023

Supervisor: prof. Toon Verstraelen

Summary

Van der Waals dispersion interactions are weak yet essential attractive forces critical in chemistry and physics, and their accurate representation remains a challenge in density functional theory (DFT). DFT is widely used for its computational efficiency but often fails to capture the full scope of these interactions, particularly type-C non-additive dispersion, which arise from long-range charge fluctuations, such as those in π-π conjugated systems. This limitation has prompted the development of various correction schemes to improve DFT’s performance, though these typically do not fully account for type-C dispersion.

To remedy the shortcomings in current models, this thesis proposes a novel approach leveraging the adiabatic connection fluctuation-dissipation (ACFD) theorem to capture correlation energies, including type-C dispersion interactions. The complexity of ACFD calculations necessitates a more practical solution, prompting the exploration of a frequency-dependent polarizable force-field method. Specifically, this research focuses on extending the atom-condensed Kohn-Sham DFT approximated to second order (ACKS2), creating a new model, ACKS2ω, which aims to efficiently compute long-range correlation energies using frequency-dependent induced charges and dipoles.

Pages

Subscribe to News