Thesis subjects 2017-2018. Filter below on study programme and/or subject category. Press 'reset' to start over.

  1. 17NANO14 / Chemistry & Biochemistry
    Supervisor(s): V. Van Speybroeck, P. Van der Voort / Counsellor(s): K. Leus, L. Vanduyfhuys, S.M.J. Rogge, S. Abednatanzi
    In recent years, nanoporous, ordered materials have attracted a lot of attention in diverse fields such as gas adsorption, catalysis of chemical reactions, and nanosensing applications. As these materials possess both large internal pores and a long... Read more
  2. 17NANO03 / Nanoporous materials - catalysis
    Supervisor(s): V. Van Speybroeck / Counsellor(s): P. Cnudde, K. De Wispelaere
    Catalytic hydrocarbon conversion over zeolite catalysts is widely applied in chemical industry for the production of transportation fuels (gasoline, diesel, …) and base chemicals (light olefins, aromatics, paraffins, …). Alkene cracking often forms... Read more
  3. 17NANO16 / Nanoporous materials - catalysis
    Supervisor(s): V. Van Speybroeck, A. Ghysels / Counsellor(s): K. De Wispelaere, P. Cnudde
    Zeolite catalyzed reactions are ubiquitous in chemical industry. Each reaction starts with the formation of a reactive complex, adsorbed to the active site of the framework. (Figure 1) The nature of the active centers in these nanoporous catalysts... Read more
  4. 17FUND05 / Many-particle physics
    Clusters: FUNDAMENTALS, MODELING
    Supervisor(s): D. Van Neck / Counsellor(s): C. Lanssens
    In quantum mechanics, any system can be described by the time-independent Schrödinger equation. However, this eigenvalue problem is only exaclty solvable for a few very specific systems like the hydrogen atom or the quantum harmonic oscillator. This... Read more
  5. 17MODEV05 / Model development
    Clusters: NANO, MODELLING
    Supervisor(s): T. Verstraelen / Counsellor(s): J.J. Gutiérrez-Sevillano
    Molecular dynamics simulations of realistic models of supramolecular systems have had an enormous impact on various scientific disciplines, far beyond the scope of molecular physics. For example, in biology, the molecular simulation of proteins,... Read more
  6. 17SPEC04 / Spectroscopy
    Clusters: MODELLING, PHOTONICS, MATERIALS, NANO
    Supervisor(s): K. Lejaeghere, P. Smet / Counsellor(s): J. Joos, A. De Vos
    Luminescent materials, also known as phosphors, have very interesting properties for a variety of applications. Traditional application domains are LED-based lighting and imaging, where the phosphors convert blue light into green, yellow or red... Read more
  7. 17SPEC01 / Spectroscopy
    Clusters: NANO, MODELLING
    Supervisor(s): V. Van Speybroeck, H. Vrielinck / Counsellor(s): I. Nevjestic, L. Vanduyfhuys
    In recent years, crystalline nanoporous materials such as metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) have been widely investigated for their potential use in various applications such as gas storage, gas separation,... Read more
  8. 17MODEV13 / Model development
    Clusters: MODELLING, MATERIALS, NANO
    Supervisor(s): V. Van Speybroeck, T. Verstraelen / Counsellor(s): S.M.J. Rogge, R. Demuynck
    Thanks to recent advances in computational techniques and the growing access to high-performance computing facilities, computationally-aided design of materials has entered a promising era with seemingly unlimited possibilities. The Center for... Read more
  9. 17SPEC02 / Spectroscopy
    Clusters: MODELLING, PHOTONICS, MATERIALS, NANO, ELECTRONICS
    Supervisor(s): V. Van Speybroeck, K. Lejaeghere / Counsellor(s): K. Lejaeghere, A. De Vos
    Perovskites are well-known minerals with a ABX3 stoichiometry. Named after Russian mineralogist Lev Perovski, their orthorhombic crystal structure has already been identified in the early 20th century. Because of their strong coupling between... Read more
  10. 17MODEV02 / Model development
    Clusters: NANO, MODELLING
    Supervisor(s): A. Ghysels / Counsellor(s): O. De Vos, S. Caroes
    This thesis will study mass transport in inhomogeneous and anisotropic media. In simple homogeneous media such as pure liquids, the diffusion constant D is obtained from the slope of the mean square distance (MSD) versus time (t), i.e. MSD=6Dt.... Read more
  11. 17MAT03 / Computational material research on the nanoscale
    Clusters: MODELLING, MATERIALS, NANO
    Supervisor(s): S. Cottenier, L. Duprez / Counsellor(s): S. De Waele, K. Lejaeghere, E. Leunis
    Developing new steels is one of the most important driving forces for advancements in construction, medicine and the automotive industry. A promising approach is to add nitrogen. In conventional steel processing, nitrogen alloying is challenging due... Read more
  12. 17NANO11 / Nanoporous materials - catalysis
    Clusters: MODELLING, MATERIALS, NANO
    Supervisor(s): V. Van Speybroeck, A. Ghysels / Counsellor(s): R. Demuynck
    Nanoporous materials are structurally ordered materials that possess channels and pores of molecular dimensions, which makes them very tractable for various applications such as separation processes, gas storage, ... Zeolites are omnipresent in a... Read more
  13. 17FUND06 / Many-particle physics
    Clusters: FUNDAMENTALS, MODELING
    Supervisor(s): D. Van Neck, V. Van Speybroeck / Counsellor(s): K. Gunst
    Since the 1930s, the quantum theory of molecular electronic structure is completely known. However, due to the exponential increase of the Hilbert space with system size, practical approximate computational methods are needed. For certain classes of... Read more
  14. 17MODEV06 / Model development, Many-particle physics
    Clusters: NANO, MODELLING, FUNDAMENTALS
    Supervisor(s): T. Verstraelen, D. Van Neck / Counsellor(s): K. Gunst
    The dispersion interaction is a weak (but omnipresent) force between molecules due to correlated zero-point motion of electrons in the different molecules. The classical example of dispersion forces in nature is the gecko climbing on smooth surfaces... Read more
  15. 17MODEV04 / Computational material research on the nanoscale, Model development
    Clusters: MODELLING, MATERIALS, NANO
    Supervisor(s): T. Verstraelen, S. Cottenier / Counsellor(s): S. De Waele, K. Lejaeghere, M. Cools-Ceuppens
    As electrons in matter obey the laws of quantum mechanics, one should in principle solve the Schrödinger equation when performing molecular simulations. On the nanoscale (tracking thousands of atoms during multiple nanoseconds) this is completely... Read more
  16. 17MODEV11 / Model development
    Clusters: NANO, MODELLING
    Supervisor(s): V. Van Speybroeck, T. Verstraelen / Counsellor(s): S.M.J. Rogge
    Metal-organic frameworks (MOFs) are an increasingly attractive class of nanoporous materials. Their scaffold-like structure consists of two types of so-called secondary building units: inorganic moieties and organic linkers connecting these... Read more
  17. 17NANO10 / Nanoporous materials - catalysis
    Clusters: MODELLING, MATERIALS, NANO
    Supervisor(s): V. Van Speybroeck / Counsellor(s): K. Lejaeghere, S.M.J. Rogge
    Framework materials are not your everyday type of solids. They are entirely different from typical metals or ceramics, which all have one thing in common: at the atomic scale, they correspond to closely packed crystals. In contrast, framework... Read more
  18. 17NANO07 / Nanoporous materials - catalysis
    Clusters: MODELLING, MATERIALS, NANO
    Supervisor(s): V. Van Speybroeck / Counsellor(s): R. Demuynck, S.M.J. Rogge
    Nanoporous materials are omnipresent in a broad versatility of application domains such as energy storage, energy conversion, sustainable chemistry, and biomedical applications. A special class of these nanoporous materials are metal-organic... Read more
  19. 17MODEV10 / Model development
    Clusters: NANO, MODELLING
    Supervisor(s): V. Van Speybroeck / Counsellor(s): S.M.J. Rogge, R. Demuynck
    Crystalline, nanoporous materials are inherently present in several day-to-day applications such as energy storage, gas separation, and the capture of greenhouse gases. Their unique combination of long-range order and tunable pores makes these... Read more
  20. 17NANO08 / Nanoporous materials - catalysis
    Clusters: MODELLING, NANO
    Supervisor(s): V. Van Speybroeck / Counsellor(s): J. Wieme, S.M.J. Rogge
    Metal-organic frameworks (MOFs) are a unique class of porous crystalline materials, which can easily be tuned both chemically and physically towards specific applications. These crystals consist of inorganic moieties connected by organic linkers.... Read more
  21. 17MAT01 / Computational material research on the nanoscale
    Clusters: MODELLING, MATERIALS, NANO
    Supervisor(s): S. Cottenier, T. Verstraelen / Counsellor(s): M. Sluydts
    Modern physical and chemical insights allow us to finetune the properties of materials with a level of control until recently thought impossible. This knowledge can even be used to design entirely new materials, capable of exhibiting highly exotic... Read more
  22. 17NANO15 / Nanoporous materials - catalysis
    Clusters: MODELLING, MATERIALS, NANO
    Supervisor(s): V. Van Speybroeck / Counsellor(s): K. Lejaeghere, J. Wieme
    Metal-organic frameworks (MOFs) are crystalline materials that consist of metal oxide clusters connected by organic linkers. This results in 1D, 2D or 3D repeated structures with large cavities, i.e. periodic porous structures. The pores allow... Read more
  23. 17NANO01 / Nanoporous materials - catalysis
    Supervisor(s): V. Van Speybroeck / Counsellor(s): S. Bailleul, K. De Wispelaere
    Due to the growing relevance of renewable resources, interest in the methanol-to-olefin (MTO) process has grown since it is one of the most prominent technologies to bypass crude oil in light olefin production [1]. This methanol conversion process... Read more
  24. 17NANO02 / Nanoporous materials - catalysis
    Supervisor(s): V. Van Speybroeck / Counsellor(s): S. Bailleul, K. De Wispelaere
    Aromatics are ubiquitous in hydrocarbon chemistry. During alcohol conversion into hydrocarbons they can play an active or deactivating role in the hydrocarbon pool mechanism and during the catalytic cracking of alkanes and alkenes they deactivate... Read more
  25. 17MODEV01 / Model development
    Clusters: NANO, MODELLING
    Supervisor(s): A. Ghysels / Counsellor(s): S. Caroes
    Diffusion of molecules is the result of a molecule hopping over a multitude of barriers. This slow process may be modeled with molecular dynamics simulations, where Newton’s equations are integrated. The molecules will travel on average over a... Read more
  26. 17MAT02 / Computational material research on the nanoscale
    Clusters: MODELLING, MATERIALS, NANO
    Supervisor(s): K. Lejaeghere / Counsellor(s): K. Lejaeghere
    We are uniquely defined by our genome. Depending on the presence of different genes, it determines how we look and how we act. In the same way, materials are characterized by their electronic structure. The position of the electronic energy bands... Read more
  27. 17NANO09 / Nanoporous materials - catalysis
    Clusters: MODELLING, NANO
    Supervisor(s): V. Van Speybroeck / Counsellor(s): J. Wieme, L. Vanduyfhuys
    Metal-organic frameworks (MOFs) [1] are a unique class of porous crystalline materials, which are made up by inorganic moieties connected by organic linkers (see Figure 1). The materials can be synthesized with a large versatility and can easily be... Read more
  28. 17FUND02 / Many-particle physics
    Clusters: FUNDAMENTALS, MODELING
    Supervisor(s): D. Van Neck / Counsellor(s): S. De Baerdemacker, P. Claeys, C. Lanssens
    A quantum many-body system is called "strongly correlated" whenever the mean-field picture of the system is wrong, even on a qualitative level. In this case, the system is no longer accurately described by means of a single Slater Determinant (SD)... Read more
  29. 17FUND01 / Many-particle physics
    Clusters: FUNDAMENTALS
    Supervisor(s): D. Van Neck, T. Verstraelen, P. Bultinck / Counsellor(s): D. Van Neck, T. Verstraelen
    The electronic wave function is the ultimate source of information that determines all (electronic) properties of a molecule. For practical calculations, however, it is a far too complicated object to manipulate. Fortunately, most of the relevant... Read more
  30. 17NANO12 / Nanoporous materials - catalysis
    Clusters: MODELLING, NANO
    Supervisor(s): V. Van Speybroeck / Counsellor(s): L. Vanduyfhuys, R. Demuynck
    Nanoporous materials are structurally ordered materials that possess channels and pores of molecular dimensions, which makes them very tractable for various applications such as separation processes, gas storage, ... Popular examples of such... Read more
  31. 17MAT05 / Computational material research on the nanoscale
    Clusters: MODELLING, MATERIALS, NANO
    Supervisor(s): S. Cottenier, S. Claessens / Counsellor(s): N. Van Steenberge, S. De Waele
    High-Entropy Alloys (HEAs) are defined as alloys composed of multiple principal elements, commonly more than five, at near equatomic composition, which tend to form simple crystalline structures such as bcc or fcc. They are the subject of intense... Read more
  32. 17MODEV09 / Model development
    Clusters: MODELLING, MATERIALS, NANO
    Supervisor(s): T. Verstraelen / Counsellor(s): M. Cools-Ceuppens, A. Luttens
    Molecular crystals consist of a periodic stacking of molecules, bound by weak non-covalent forces: van der Waals, hydrogen bonds, etc. Still, these weak forces are strong enough, such that many molecular crystals are solid at room temperature. (... Read more
  33. 17NANO05 / Nanoporous materials - catalysis
    Clusters: NANO, MATERIALS
    Supervisor(s): J.W. Thybaut, V. Van Speybroeck / Counsellor(s): K. De Wispelaere
    Rapidly declining fossil reserves have urged the exploration of alternative feeds and corresponding routes towards similar chemicals and fuels. Methanol to olefins conversion is such a proven technology which is, at present, operated on the... Read more
  34. 17NANO13 / Nanoporous materials - catalysis
    Clusters: MODELLING, NANO
    Supervisor(s): V. Van Speybroeck, A. Ghysels / Counsellor(s): L. Vanduyfhuys
    Nanoporous materials are a very promising class of materials, which attract a lot of attention from both academia and industry. They are crystalline materials that contain pores with a size of several nanometers. In many types of their applications... Read more
  35. 17MODEV07 / Model development, Many-particle physics
    Clusters: NANO, MODELLING, FUNDAMENTALS
    Supervisor(s): T. Verstraelen, D. Van Neck / Counsellor(s): J.J. Gutiérrez-Sevillano
    Ionic liquids (ILs) exclusively consist of cations and anions with strong Coulombic interactions, just like crystalline salts. In ILs, however, the Coulomb interactions are not strong enough to condense the ions into a crystalline framework. Instead... Read more
  36. 17FUND04 / Many-particle physics
    Clusters: FUNDAMENTALS, MODELING
    Supervisor(s): D. Van Neck / Counsellor(s): K. Gunst
    A quantum spin system is a lattice where spins are fixed on different discrete lattice points. The interaction of the spins is kept local, in the sense that it is usually restricted to nearest neighbor and next nearest neighbor interactions.... Read more
  37. 17MODEV17 / Model development
    Clusters: NANO, MODELLING
    Supervisor(s): T. Verstraelen / Counsellor(s): S. De Baerdemacker, M. Cools-Ceuppens
    Many properties of molecules and materials can be computed and understood by directly solving the quantum-mechanical many-body problem of the electrons, which move in the coulomb field generated by the nuclei, and possibly feel an additional... Read more
  38. 17MODEV12 / Model development
    Clusters: NANO, MODELLING
    Supervisor(s): V. Van Speybroeck, T. Verstraelen / Counsellor(s): R. Demuynck, S.M.J. Rogge, J.J. Gutiérrez-Sevillano
    The reduction of greenhouse gas emissions are crucial when adequately tackling the climate change problem. These emissions, for which CO2 and CH4 are the main perpetrators, can be efficiently reduced by adsorbing these harmful gas molecules inside a... Read more
  39. 17FUND03 / Many-particle physics
    Clusters: FUNDAMENTALS, MODELING
    Supervisor(s): D. Van Neck / Counsellor(s): S. De Baerdemacker, P. Claeys
    One of the most intriguing phenomena in quantum many-particle physics is the appearance of strong quantum correlations and complexity. In these systems it's not just the interaction between single particles, but the synergy of all interactions... Read more
  40. 17NANO06 / Nanoporous materials - catalysis
    Clusters: MODELLING, MATERIALS, NANO
    Supervisor(s): V. Van Speybroeck / Counsellor(s): L. Vanduyfhuys, S.M.J. Rogge, B. Rijksen
    Dow Water... Read more
  41. 17SPEC03 / Spectroscopy
    Clusters: NANO, MODELLING
    Supervisor(s): V. Van Speybroeck / Counsellor(s): F. Muniz-Miranda, A. De Vos
    Covalent organic frameworks (COFs) are a very recent class of nanoporous, crystalline materials. They possess an enormous potential as materials for energy storage, gas capture, and heterogeneous catalysis [1]. COFs are composed solely of organic... Read more
  42. 17MODEV18 / Model development
    Clusters: NANO, MODELLING
    Supervisor(s): T. Verstraelen, A. Ghysels / Counsellor(s): A. Luttens, S. Caroes
    Molecular Dynamics (MD) simulations of biological macromolecules are used extensively in academia and commercial research centers to simulate small (nanometer-scale) fragments of living organisms. In such a simulation, the trajectory of each atom... Read more
  43. 17SPEC05 / Spectroscopy
    Supervisor(s): V. Van Speybroeck / Counsellor(s): K. De Wispelaere
    The conversion of methanol into hydrocarbons (MTH) or olefins (MTO) received a lot of attention during the last decades as methanol can be produced from natural gas, biomass or coal. The conversion is catalyzed by zeolite or zeotype materials. It... Read more
  44. 17MAT04 / Computational material research on the nanoscale
    Clusters: MODELLING, MATERIALS, NANO
    Supervisor(s): S. Cottenier, J. Lauwaert / Counsellor(s): M. Sluydts, S. Khelifi, S. De Waele
    High-purity and high-quality germanium single crystals are an essential part of crucial devices, such as solar panels for space applications. One of the unsolved problems in the production process of these crystals, is the appearance of micrometer... Read more
  45. 17MODEV14 / Model development
    Clusters: MODELLING, NANO, METHOD DEVELOPMENT
    Supervisor(s): A. Ghysels / Counsellor(s): S. Caroes
    Mass transport at the molecular scale is of essential importance in physical, chemical and biological processes. In medicine, for instance, nutrients, oxygen or drugs need to diffuse inside the cells passing several lipid membrane barriers. In... Read more
  46. 17NANO04 / Nanoporous materials - catalysis
    Supervisor(s): V. Van Speybroeck / Counsellor(s): J. Hajek, C. Caratelli
    Zeolites and metal-organic frameworks (MOFs) (Figure 1) are a well-established family of nanoporous materials which can be used in heterogeneous catalysis and are of vital importance for the chemical industries. They provide crucial features for... Read more