At the university of OSLO during the NordCO2 Monthly Seminar
The Nordic Consortium for CO2 Conversion (NordCO2) is a network for researchers working on chemical CO2 conversion in the Nordic countries. NordCO2 promotes knowledge exchange, initiates novel scientific collaborations, trains Nordic students and organizes outreach activities. For their monthly seminars, they invite experts in the fields relevant to the NordCO2 consortium. This month prof. Van Speybroeck was invited for an online guest lecture entitled “A molecular modeling perspective on the C1 chemistry for light olefin and aromatics formation over zeolites”. Conversion of C1 feedstocks such as CO2 or methanol is an important technology in our ambition to produce chemical building blocks from non-fossil feedstocks. For this, new catalysts need to be developed which are selective, active and have long lifetimes under changing operating conditions. Modelling may play a detrimental role in the development of these future catalysts.
For the Royal Society in London during the scientific meeting on supercomputer modelling of advanced materials
Prof. Van Speybroeck gave an invited lecture on the discussion meeting on supercomputer modelling of advanced materials organised by the Royal Society in London. The Royal Society is a Fellowship of many of the world’s most eminent scientists and is the oldest scientific academy in continuous existence. The scientific meeting was organised to discuss the development of advanced materials in key scientific and industrial areas, including energy, catalysis and quantum technologies. High end computing and data science offer unprecedented opportunities for predictive modelling of complex materials. The meeting explored the scientific and methodological challenges in the field, focusing on structure prediction, nucleation and crystal growth, biomaterials and catalysis. While there, prof. Van Speybroeck presented how we model realistic nanoporous materials at operating conditions.
Nanoporous materials used in catalysis, sorption, separation and other applications are far from perfect. They possess a broad range of heterogeneities in space and time extending over several orders of magnitude. Furthermore, their functional behaviour is largely determined by the conditions in which they do the work. Not only for the experimentalist, but also for us as computational researchers this forms a tremendous challenge. How can we model realistic materials having defects at length and time scales comparable to experiment? How should we model active sites in true operating conditions of temperature and pressure? A further reading on how we deal with these challenges in the case of metal-organic frameworks (MOFs) can be found in our publication in Trends in Chemistry.
During the fifth annual UK Porous Materials Conference at the University of Strathclyde in Glasgow
The UK Porous Materials meetings are organised by the Porous Materials Interest Group of the Royal Society of Chemistry (RSC). This group acts as a focal point for researchers working on all aspects related to porous materials, including synthesis and design, characterisation, applications and modelling. They cover research on a wide variety of materials, including zeolites and zeotypes, Metal-Organic Frameworks (MOFs), Covalent Organic Frameworks (COFs), porous silicas, porous carbons, porous polymers, porous organic cages i.a.. This meeting is thus not only an ideal moment to meet our computational colleagues, but also the perfect opportunity to change ideas with experimentalists. In Glasgow, Van Speybroeck will highlight the challenges of modelling realistic nanostructured materials at longer length and time scales. For this we use enhanced sampling techniques to construct the free energy surfaces. Those methods were to a large extent developed within an ERC CoG grant DYNPOR. In our endeavour to model in a more realistic way materials with quantum accuracy, we are currently developing machine learning potential. Some of our proof-of-concept results will be shared with the audience.