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

63 Projects found Chemistry

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.

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.

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.

Linking Protein Motion and Function: A Combined Molecular Dynamics and QM/MM Study

Date: 01.12.2017
  • Promotor(s): Eliot Boulanger
  • Institution(s): KU Leuven
  • Domain(s): Chemistry
Proteins are large biological molecules, and experiments can determine the average positions of the thousands of atoms making them up. However, this information - the structure of the protein - only tells us part of what we need to know to identify their biological roles. Here, using the forces acting on the atoms and Newton’s laws of motion, we will study the atoms' motions. Based on the resulting simulations, we will identify the main structural variants of the proteins (their conformations) and then calculate properties relevant to their function for each of the conformations by applying the laws of quantum mechanics to the electrons forming the chemical bonds of the relevant parts.

Adsorption energies of carbon nanotubes on bimetallic catalysts: impact for chirality-selective growth

Date: 01.07.2017
  • Promotor(s): Charlotte Vets
  • Institution(s): UAntwerp
  • Domain(s): Chemistry
Carbon nanotubes (CNTs) have great potential for application in electronic components. Their electronic properties, however, depend strongly on their chirality (i.e. their exact structure). Existing growth methods, unfortunately, all result in a mixture of different chiralities. Hence, we strive to unravel the growth mechanisms and the catalyst’s influence on the resulting chirality, and to develop a generic screening procedure, able to select suitable catalysts fast and cheap. The focus of the present project lies on the thermodynamic part of the screening. For CNTs with various chiralities and NiFe, NiGa and FeGa catalysts with various compositions, we therefore study the energies of systems of a CNT adsorbed on a catalyst.