Thesis subjects 2016-2017. Filter below on study programme and/or subject category. Press 'reset' to start over.
- Supervisor(s): T. Verstraelen, L. Wylleman /16SPEC01 / Spectroscopy
Clusters: NANO, MODELINGExperimental investigation of new materials, medicines or other species requires spectroscopic characterization of the prepared samples to reveal their structure. Vibrational spectroscopy is a very important class of techniques including, amongst... Read more - Supervisor(s): V. Van Speybroeck /16NANO03 / Nanoporous materialsCatalytic conversion of C4+ alkenes over zeolite catalysts is a widely applied technology in the (petro)chemical industry for the production of transportation fuels (gasoline, diesel, …) and base chemicals (light olefins, aromatics, paraffins, …).... Read more
- Supervisor(s): V. Van Speybroeck /16NANO12 / Nanoporous materials
Clusters: MODELING, MATERIALS, NANOMetal-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 - Supervisor(s): T. Verstraelen /16MODEV05 / Model and software development
Clusters: NANO, MODELINGMolecular 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 - Supervisor(s): V. Van Speybroeck /16NANO13 / Nanoporous materials
Clusters: NANO, MODELINGSince their discovery about two decades ago, metal-organic frameworks (MOFs) have emerged in a plethora of applications. MOFs, a class of hybrid materials composed of organic ligands linking inorganic moieties, are renowned for their versatility and... Read more - Supervisor(s): T. Verstraelen, D. Van Neck /16MODEV06 / Model and software development
Clusters: NANO, MODELING, FUNDAMENTALSThe dispersion interaction is a weak (mostly attractive) force between molecules due to correlated zero-point motion of electrons in the different molecules. The first quantum mechanical description is due to London, who derived that the leading... Read more - Supervisor(s): V. Van Speybroeck /16SPEC03 / Spectroscopy
Clusters: NANO, MODELLING, MATERIALSMetal organic frameworks (MOFs) are porous, crystalline materials consisting of inorganic moieties (so called nodes) linked by organic ligands (linkers). The large variety of building blocks results in a high degree of tunability of the framework... Read more - Supervisor(s): V. Van Speybroeck /16NANO14 / Nanoporous materials
Clusters: NANO, MODELINGMetal-organic frameworks (MOFs) are crystalline materials consisting of inorganic moieties linked by organic ligands. Besides their attracting building-block structure, they often contain nanosized pores, resulting in materials interesting for gas... Read more - Supervisor(s): V. Van Speybroeck, H. Vrielinck /16SPEC02 / Spectroscopy
Clusters: NANO, MODELINGMetal-organic frameworks (MOFs) recently attracted much attention in the scientific community due to their various applications and astonishing chemical and physical properties. These materials consist of metal oxides connected to each other... Read more - Supervisor(s): T. Verstraelen, V. Van Speybroeck /16MODEV09 / Model and software development
Clusters: NANO, MODELING, MATERIALSGas adsorption in nanoporous materials such as zeolites and Metal-Organic Frameworks (MOFs) is a promising technology that can serve many purposes in modern-day society. Relevant applications that will be used in the near future are carbon capture... Read more - Supervisor(s): V. Van Speybroeck, A. Ghysels /16NANO15 / Nanoporous materials
Clusters: MODELING, MATERIALS, NANONanoporous 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 - Supervisor(s): D. Van Neck, V. Van Speybroeck /16FUND04 / Many-particle physics
Clusters: FUNDAMENTALS, MODELINGSince 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 - Supervisor(s): S. Cottenier /16MAT02 / Solid-state physics
Clusters: MODELING, MATERIALS, NANOComputational materials scientists who work at the atomic scale using quantum physics, can predict observable properties of solids ‘from scratch’ (= ab initio, from first principles). No empirical or tunable parameters are used. This does not mean,... Read more - Supervisor(s): V. Van Speybroeck, T. Verstraelen /16MODEV11 / Model and software development
Clusters: NANO, MODELINGMetal-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 - Supervisor(s): V. Van Speybroeck /16NANO07 / Nanoporous materials
Clusters: MODELING, MATERIALS, NANONanoporous 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 nanoporous materials are metal-organic frameworks (... Read more - Supervisor(s): V. Van Speybroeck /16NANO11 / Nanoporous materials
Clusters: MODELING, MATERIALS, NANOFramework 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 - Supervisor(s): S. Cottenier /16MAT01 / Solid-state physics
Clusters: MODELING, MATERIALS, NANOHow many different (crystalline) solids can be made by the about 90 elements we have at our disposal? Let us simplify the situation in order to make an estimate: we consider only solids where every element in the chemical formula appears only once (... Read more - Supervisor(s): V. Van Speybroeck /16NANO09 / Nanoporous materials
Clusters: MODELING, NANOMetal-organic frameworks (MOFs) are a unique class of porous crystalline materials, which can easily be tuned both chemically and physically for specific applications. These crystals consist of inorganic moieties connected by organic linkers. As in... Read more - Supervisor(s): D. Van Neck /16FUND03 / Many-particle physics
Clusters: FUNDEMENTALS, MODELINGWithin the realm of many-body physics, spin-lattice Hamiltonians offer some of the most surprisingly rich physics, such as long-range magnetic order or spin frustration, despite their apparent simplicity. In these Hamiltonians a lattice geometry is... Read more - Supervisor(s): V. Van Speybroeck /16NANO02 / Nanoporous materialsAromatics 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
- Supervisor(s): A. Ghysels /16MODEV01 / Model and software development
Clusters: NANO, MODELING, METHOD DEVELOPMENTDiffusion 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 - Supervisor(s): A. Ghysels /16MODEV02 / Model and software development
Clusters: NANO, MODELINGLipid membranes are omnipresent in the human body and can be found around every cell and organelle. Biological membranes usually consist of lipid bilayers, where these have a hydrophilic head and two hydrophobic tails (Fig. 1). Chemical variety in... Read more - Supervisor(s): V. Van Speybroeck, T. Verstraelen /16MODEV12 / Model and software development
Clusters: MODELING, NANOIn tackling the climate change problem, the reduction of greenhouse gas emissions plays a major role. These emissions, for which CO2 and CH4 are the main perpetrators, can be efficiently reduced by adsorbing these harmful gas molecules inside a host... Read more - Supervisor(s): V. Van Speybroeck /16NANO01 / Nanoporous materialsEthene and propene are elementary building blocks for the production of base chemicals and polymers. Such light olefins are traditionally produced from thermal naphtha cracking and catalytic cracking of heavy crude oil fractions. Alternatively,... Read more
- Supervisor(s): V. Van Speybroeck, D. Van Neck /16FUND05 / Many-particle physics
Clusters: FUNDAMENTALS, MODELINGMetal-organic frameworks (MOFs) are crystalline porous materials, which are very promising for applications such as gas storage and drug delivery. Since their discovery about 10 years ago, MOFs have attracted a lot of attention due to their peculiar... Read more - Supervisor(s): S. Cottenier /16MAT03 / Solid-state physics
Clusters: MODELING, MATERIALS, NANOWe 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 - Supervisor(s): V. Van Speybroeck /16NANO10 / Nanoporous materialsMetal-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
- Supervisor(s): D. Van Neck /16FUND02 / Many-particle physics
Clusters: FUNDAMENTALS, MODELINGOne of the most intriguing phenomena in many-particle physics is the appearance of complexity and collectivity. In collective systems it's not just the interaction between single particles, but the synergy of all interactions between the different... Read more - Supervisor(s): D. Van Neck, T. Verstraelen /16FUND01 / Many-particle physics
Clusters: FUNDAMENTALSThe 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 - Supervisor(s): S. Cottenier, S. Claessens /16MAT04 / Solid-state physics
Clusters: MODELING, MATERIALS, NANOJust like carbon, nitrogen is one of the most effective solid solution strenghteners in steel. Especially in austenitic stainless steels it is commonly used as cheap alloying element. Moreover, nitrogen at the same time enhances the corrosion... Read more - Supervisor(s): V. Van Speybroeck /16NANO16 / Nanoporous materials
Clusters: NANO, MODELINGNanoporous 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 - Supervisor(s): S. Claessens, S. Cottenier /16MAT06 / Solid-state physics
Clusters: MODELING, NANO, MATERIALSHigh-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 - Supervisor(s): T. Verstraelen, P. Bultinck /16MODEV08 / Model and software developmentThe experimental determination of the pKa of acid groups in supramolecular systems is very challenging when many different acid sites are present, all with slightly different pKa values. This is typically the case in proteins but also in porous... Read more
- Supervisor(s): J.W. Thybaut, V. Van Speybroeck /16NANO05 / Nanoporous materials
Clusters: NANO, MATERIALSRapidly 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 - Supervisor(s): V. Van Speybroeck /16MODEV10 / Model and software development
Clusters: NANO, MODELINGNanoporous materials are inherently present in several daily applications such as energy storage, gas separations, CO2 capture, … . They can be categorized either into microporous (pore diameter less than 2 nm) or mesoporous materials (pore diameter... Read more - Supervisor(s): V. Van Speybroeck, A. Ghysels /16NANO17 / Nanoporous materials
Clusters: NANO, MODELINGNanoporous 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 - Supervisor(s): T. Verstraelen, D. Van Neck /16MODEV07 / Model and software development
Clusters: NANO, MODELING, FUNDAMENTALSIonic 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 - Supervisor(s): V. Van Speybroeck /16NANO08 / Nanoporous materialsThe free energy of a macroscopic system is one of the most important thermodynamic quantities to describe the behavior the system. By definition it describes the amount of energy that is available to the system to perform work (hence, the amount of... Read more
- Supervisor(s): V. Van Speybroeck /16NANO06 / Nanoporous materials
Clusters: MODELING, MATERIALS, NANODow Water... Read more - Supervisor(s): T. Verstraelen /16MODEV04 / Model and software development
Clusters: NANO, MODELINGAs 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 molecules during multiple nanoseconds) this is... Read more - Supervisor(s): S. Cottenier, J. Lauwaert /16MAT05 / Solid-state physicsHigh-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
- Supervisor(s): A. Ghysels /16MODEV03 / Model and software development
Clusters: NANO, MODELING, METHOD DEVELOPMENTMass 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 - Supervisor(s): V. Van Speybroeck /16NANO04 / Nanoporous materialsZeolites 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