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

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.

Determining temperature-dependent formation energies for point defects in Ge using the HSE06 functional

Date: 01.07.2017
  • Promotor(s): Michael Sluydts
  • Institution(s): UGent
  • Domain(s): Technology , Physics
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Ab initio study on the stability of cracking intermediates

Date: 01.07.2017
  • Promotor(s): Pieter Cnudde
  • Institution(s): UGent
  • Domain(s): Chemistry
Catalytic cracking of hydrocarbons plays a crucial role in the on-purpose production of light olefins, ethylene and propylene. Tuning the selectivity of cracking processes towards propylene can aid in filling the growing gap between propylene demand and supply. Yet a profound insight in the precise mechanism and the nature and stability of the reaction intermediates is still lacking. Nevertheless, these insights are a prerequisite to determine accurate reaction kinetics, to further optimize the porous catalysts and to improve the selectivity of the process. Molecular modeling can be a valuable tool to clarify the behavior of cracking intermediates and to assess the influence of the process conditions.

Ab initio calculation of the Henry constant of methane in (functionalized) UiO-67

Date: 01.07.2017
  • Promotor(s): Steven Vandenbrande
  • Institution(s): UGent
  • Domain(s): Physics
Adsorption and separation of gases such as methane and CO2, are of paramount importance to face the many challenges posed by global warming. Recently, scientists made breakthrough discoveries as they observed that so-called porous crystals are interesting materials to aid humanity in controlling emission of hazardous gases. The porous crystals behave like sponges, but on a very small length scale: the atomic scale. This research will therefore focus on computations to predict which ''sponges'' are suited best to specifications at hand. These computations on the atomic scale can lead to the intelligent design of such sponges that perform even better than the ones recently discovered.