Below you find the complete list of Tier-1-projects since the start of the regular project application programme.

Computational fluid dynamics based design of a novel reactor technology for the oxidative coupling of methane (III)

Date: 01.12.2017
  • Promotor(s): Pieter Reyniers
  • Institution(s): UGent
  • Domain(s): Chemistry , Technology
The low natural gas price and the large amounts of shale and natural gas available have created a renewed interest in methane as a source of liquid energy carriers (gasoline, diesel) or as a raw material for the chemical industry. One of the most promising technologies is the so-called ‘Oxidative Coupling of Methane’ (OCM) but it is currently not yet applied in industry because of problems with the high heat release and the low ethylene yields. A new type of reactor will be developed based on computational fluid dynamics and detailed chemical kinetics that can resolve the issues of the existing technologies by radically changing the flow pattern of the gas, thus forcing a rotational motion inside the reactor.

Robust Game Theory based optimization of a wing fence geometry using CFD

Date: 01.12.2017
  • Promotor(s): Jolan Wauters
  • Institution(s): UGent
  • Domain(s): Technology
Three newly developed optimization frameworks, innovations in the field of Computer-Aided Engineering, that can include a large numbers of uncertainties, possibly present during the modeling, production and use of the product, will improve the geometry of an unmanned aerial vehicle (UAV). The optimization case is not only a first in its field, but will also lead to a deeper understanding of the flow behavior around UAVs and possibly result in a new, practically deployable, better performing design.

The quest for superconductivity in atomically thin noble metals

Date: 01.12.2017
  • Promotor(s): Jonas Bekaert
  • Institution(s): UAntwerp
  • Domain(s): Chemistry
Many materials have recently been made atomically thin in experiments, even down to a single monolayer. Some metallic monolayers are observed to superconduct, i.e., to conduct electrical current without any resistance. It is not at all clear, however, what the requirements are for such ultrathin film to superconduct and if materials that do not superconduct in bulk form can do so when made ultrathin. To elucidate this question we will carry out state-of-the-art first-principles calculations of the electronic and vibrational properties of such films on a semiconducting substrate, to explore specifically superconductivity among monolayer noble metals.

Benchmarking elastic properties of a metal-organic framework

Date: 01.12.2017
  • Promotor(s): Jelle Wieme
  • Institution(s): UGent
  • Domain(s): Technology , Physics
Metal-organic frameworks (MOFs) are a class of nanoporous, crystalline materials consisting of inorganic moieties connected through organic linkers. Their diversity in chemical and physical properties, combined with the possibility to rationally design and synthesize them, makes MOFs a class of materials with many potential applications. A subclass of these materials - also known as flexible MOFs - displays a large flexibility when applying different thermodynamic stimuli such as temperature, pressure and guests. In this project, we will investigate the flexibility of a MOF and the sensitivity of these predictions on the applied methods.

Enhanced sampling study of the methylation of ethene, propene and trans-2-butene

Date: 01.12.2017
  • Promotor(s): Simon Bailleul
  • Institution(s): UGent
  • Domain(s): Chemistry , Technology
For optimal catalyst design, a thorough understanding of elementary reaction steps on a molecular level is crucial. Therefore, the quest to attain chemical accuracy (4 kJ/mol for the energy barriers and one order of magnitude for the pre-exponential factors) using ab initio techniques is of utmost importance. A recent contribution is done by Piccini et al. by presenting a divide-and-conquer strategy, emphasizing on the importance of the anharmonic behavior of the system. Therefore, we would like to simulate the same reactions using umbrella sampling, since this technique is able to directly account for the dynamic behavior of the system enabling us to aid in the quest for chemical accuracy with ab initio simulations.