Nieuwe Tier-1 projecten

Breathing behavior of flexible mixed metal Metal- Organic Frameworks

Datum: 01.03.2017
  • Promoters: Danny Vanpoucke
  • Instituut: UHasselt
  • Domein: Fysica
The MIL-47/53 metal organic framework has a wine rack motif. In this motif metal-oxide chains can be considered as hinges, and the linker molecules as the wooden planks linking the hinges. From this picture, it is easy to understand such a metal organic framework to be flexible. However, in experiment it was found that depending on the metal used in the hinges, the wine rack can be very flexible (MIL-53(Al)) or rather rigid (MIL-47(V)). Furthermore, adding V to MIL-53(Al) makes this framework less flexible. In this work, we will investigate, using quantum mechanical calculations, how mixing the metals modifies the flexibility of these metal organic frameworks. We will calculate how we can prevent these wine racks from collapsing.

Optimization of a dual feather wing tip geometry using CFD

Datum: 01.03.2017
  • Promoters: Jolan Wauters
  • Instituut: UGent
  • Domein: Technologie
A newly developed optimization framework that can include a large numbers of uncertainties, possibly present during the modeling, production and use of the product, will improve the geometry of a wing tip for an unmanned aerial vehicle (UAV). The successful outcome of the optimization case, characterized by numerous uncertainties, will not only confirm the obtained innovation of Computer-Aided Engineering (CAE), but also lead to a deeper understanding of the flow behavior around drones and a new, practically deployable, better performing and greener wing tip design.

Study of redox reactions in Li-Rich layered oxides

Datum: 01.03.2017
  • Promoters: Marnik Bercx
  • Instituut: UAntwerpen
  • Domein: Scheikunde , Technologie
Li-rich layered oxides have the potential to double the energy density of current Li-ion batteries. This extra capacity is believed to be related to the contribution of anionic redox processes. However, as the battery is cycled, the average voltage decreases, which is detrimental to the energy density of the battery. We aim to better understand the anionic redox processes by first calculating the projected density of states in order to analyse the energy levels of the oxygen states, as well as calculating the magnetic moments on the elements in the structure. Moreover, we want to investigate the cause of the voltage fade, i.e. the migration of transition metals, by calculating their energy barriers along different migration paths in the structure.

LES-Based Optimal Control Studies of Wind Farms with Advanced Turbine Models

Datum: 01.03.2017
  • Promoters: Johan Meyers
  • Instituut: KU Leuven
  • Domein: Technologie
In large-scale wind farms, complex turbine wake interactions play an important role in energy extraction from the atmospheric boundary layer. Recent studies with simple turbine models have shown that, coordinated control of wind turbines in a farm can lead to twenty- percent of power gain compared to a conventionally controlled case. The applicability of these numerical results to real turbines is currently investigated. A first step in this direction is the use of a detailed turbine model which explicitly represents real control parameters such as blade pitch and generator torque. To that end, in the current study, we employ the Actuator Line (AL) model for the optimal coordinated control of wind farms with an attempt to reveal the control strategies that can possibly improve the performance of wind farms. Moreover, we focus on finer meshes to also include more of the turbulent near-wake physics.

Modeling aromatic chlorination reactions with ab initio molecular dynamics

Datum: 01.03.2017
  • Promoters: Samuel Moors
  • Instituut: VUB
  • Domein: Scheikunde
Aromatic chlorinations are important electrophilic aromatic substitution reactions with wide-scale applications in the chemical and pharmaceutical industry. Although these reactions are known since the 19th century, the exact reaction mechanism is still not clear. In order to further optimize these chemical processes, it is important to get a detailed understanding of the reaction mechanism. In this project we will use large-scale computer simulations to zoom into the atomic world and observe the chemistry in action, just like in a movie. These simulations will enable us to determine the important factors that determine reaction rate and the formation of reaction products.