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

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.

Understanding the high-pressure behavior of a flexible nanoporous material

Date: 01.07.2017
  • 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 such flexible MOFs and elucidate their experimentally observed behavior by performing simulations at the atomistic scale.

Electronic properties of 2D nitrogen-containing Covalent organic Frameworks from First-Principles Simulations

Date: 01.07.2017
  • Promotor(s): Arthur De Vos
  • Institution(s): UGent
  • Domain(s): Physics
Covalent Organic Frameworks (COFs) are a class of crystalline materials, which consist solely of organic building units. Their potential within catalysis is largely unexplored to date. COFs may be constructed in a versatile way, by varying the building units, the topology and by postfunctionalization with active metal complexes. Their intriguing electronic structure yields them very promising host materials for photocatalytic applications. In this proposal the electronic properties of 2D covalent COFs will be studied with the aim to electronically engineer the COF scaffolds towards applications in photocatalysis. The results of this research should improve substantially rational design of COFs with improved photocatalytic behavior.

Simulating oxygen transport through membranes with various lipid compositions

Date: 01.07.2017
  • Promotor(s): Oriana De Vos
  • Institution(s): UGent
  • Domain(s): Biology , Physics
Membranes are found in every cell and organelle. Oxygen must be transported through the membrane in order to supply energy to that cell/organelle. But how does oxygen diffuse through the membrane? Does the presence of ordered rafts in membranes influence this process? This project aims to investigate these questions through simulations of three model membranes with varying degree of lipid saturation. The calculation of diffusivities converges slowly, so with long simulations, we aim at statistically significant conclusions about the effect of lipid composition on oxygen diffusion in membranes, which will help towards the understanding of oxygen transport in ordered rafts.

Analysis of the off-stoichiometry of Fe3N1+y with Density-Functional Theory

Date: 01.07.2017
  • Promotor(s): Sam De Waele
  • Institution(s): UGent
  • Domain(s): Physics
The material Fe3N1+y is often produced during the nitriding of steel. However, the ratio of N to Fe often differs from the ideal 3 to 1 stoichiometry. To help understand this off-stoichiometry, we will calculate the relative thermal stability of different compositions. Density-functional theory has become one of the most prevalent methods to determine the structure and stability of crystalline solids and will be used for this project. To obtain temperature-dependent stability, however, vibrations on the atomic scale have to be taken explicitly into account. The quasi-harmonic approximation (QHA) is a very interesting approximation as a trade-off between accuracy and computational resources to obtain those contributions. If our approach proves successful, it can be extended to general off-stoichiometry of materials found in metallurgy.