Title Participants "Voedings- en gezondheidsclaims beoordeeld door consumenten" "Wim Verbeke" "Geografische verschuivingen met Markov-ketens" "Tanja Van Hecke" "Filip Fidanoski" "Accountancy and Finance" "Accurate modeling of heme and heme related systems with multiconfigurational wave function methods." "Kristine Pierloot" "Quantum Chemistry and Physical Chemistry" "Many transition metal (TM) ions play a fundamental role in biochemical processes, as the active centers of metallo-enzymes. TMs are characterized by a complex open-shell electronic structure, because their partially filled nd-shell may give rise to multiple low-lying electronic states. Typically, in the coordination environment offered by an enzyme, low-lying states with a different (total) spin may occur, and this spin may easily change during the course of a biochemical reaction. Furthermore, complex TM-ligand bonding is often observed in TM enzymes. A simple example is provided by the bonding of O2 to the ferrous heme system in hemo- or myoglobin. O2 is bound as a diradical, and the bonding of O2 is accompanied by a spin flip from high-spin in the unbound to low-spin in the O2-bound system. Theoretically, this type of phenomena is very hard to describe. In fact, the most popular method in bio-inorganic chemistry, density functional theory, badly fails (in not even predicting any Fe-O2 bond). In this project, we want to apply an alternative multiconfigurational method, to describe the complex electronic structure of a number of TM systems (TM = Mn, Fe, Co, Ag, Au) surrounded by porphyrin, but also other ligands such as phtalocyanine, salen, salophen, tetraaza[14]annulene, and corrole and axially bound with O or NO. Some of the systems studied (CpdI, CpdII) are models for intermediates in biochemical oxidation reactions, while others may serve as biomimetic catalysts, e.g. for the production of green energy in NO/H2 fuel cells." "Nanogelamine ternary carbides." "Jef Vleugels" "Surface and Interface Engineered Materials" "Novel nuclear systems are essential to improve the safety and efficiency of the nuclear industry. The development of the next generation (Gen-IV) type nuclear reactors aims at realizing these ambitious goals. However, in order to effectively construct these reactors, several practical obstacles have to be overcome. One particular challenge is the compatibility between the reactor coolant and the functional and structural reactor materials. Specifically, the heavy liquid metal (HLM) coolant (Pb, LBE) envisaged in lead fast reactors (LFRs) and in certain accelerator-driven systems (ADS) such as MYRRHA, tend to corrode the candidate steels in the absence of a protective oxide-layer. Therefore, it is necessary to identify more durable, intrinsically stable material alternatives for the highly taxed reactor components. It is in this context, that the potential of MAX phase carbides is investigated.The main objective of this thesis is to synthesise and evaluate Mn+1AXn phase structured-carbides which can be suitable for current and next generation nuclear systems, with a focus on conditions relevant for reactors cooled by Pb or LBE.A powder metallurgical processing route is established allowing to synthesise the envisaged MAX phase structured carbides with a high phase purity. The synthesis method for these nano-laminated ceramics is based on in situ reactive hot-pressing of a fine powder mixture containing transition metal hydrides and the other elemental constituents. New, ternary MAX phase materials can be made in this way, such as Zr2AlC and Zr3AlC2. Besides, the influence of a fourth element on the phase assembly is investigated. The possibility to replace Nb in the Nb4AlC3-structure by another possible M-element is studied with a focus on the (Nb,Zr)4AlC3 solid solution. This quaternary compound is found to be significantly tougher and has an improved high temperature stability compared to Nb4AlC3. For Zr2AlC-based MAX phases, substitution of Nb and Sn on respectively the M and A-sites can improve the MAX phase content and avoid the presence of ZrC in the final material. This example of a double solid solution is used as starting point to analyse the 211 structure in more detail.Considering the mechanical properties, the elastic behaviour, flexural strength and fracture toughness (KIC) of the MAX phase based materials are investigated. A method to improve the fracture toughness of bulk material is presented. Hot, uniaxial compression of MAX phases in a spark plasma sintering equipment results in a strong crystallographic texture. The resistance to crack propagation of the hot worked ceramics clearly improves in the direction parallel to the compression axis, whereas limited or no decrease in KIC is found in the transverse direction.Finally, the stability of the synthesized MAX phases in LBE is studied. 11 MAX phase carbides are exposed to oxygen poor static LBE at 500°C. The low oxygen content reveals the intrinsic stability of most of these compounds in contact with HLM. An intriguing exchange mechanism is observed for the three exposed Zr-rich MAX phase grades. Besides static exposure, the erosion/corrosion stability of some selected MAX phase materials is tested in fast flowing, oxygen poor LBE. No significant erosion damage is detected. " "Inhibition of neutrophil collagenase/MMP-8 and gelatinase B/MMP-9 and protection against endotoxin shock" "Zheng Qiu, Jianghai Chen, Philippe Van den Steen, Ghislain Opdenakker, Min Wang, Jialiang Hu" "Economics of the New Digital Age" "Maarten Goos" "Research Centre of Monetary and Information Economics, Leuven, Department of Economics, Leuven" "Implementation of digital technology such as automation is one of the main features of today’s economy. As it may improve efficiency at the production level and foster growth, it is also having rupturing effects on the labor market. Robotic technology may soon make all human workers within car assemblage obsolete; shop assistants will no longer be needed with self-scan computers that let you pay for your groceries. The ongoing ICT and robotics revolution that will fundamentally change our world poses many questions to (labor) economists and has already induced much investigation on the subject. However, many question remain unresolved. This PhD will contribute through three objectives. First, we try to better understand how and why this specialization of computers and people for different jobs is taking place. Second, we explain what the outcomes are for our economy as a whole and how the rise of digital technology plays a common role. For example, we observe that employment has been polarizing in lovely and lousy jobs at the expense of a middle class, wage and income inequality have been rising, and recessions have been followed by jobless recoveries since the 1980s. Third, we put this era of technological change in comparison to previous ones. Investigating the long term effects of the First and Second Industrial Revolution may ultimately help us better understand what is happening today." "The reactive O site in Fe-ZSM-5 as a biomimetic catalyst for hydroxylation reactions: a theoretical insight." "Kristine Pierloot" "Quantum Chemistry and Physical Chemistry" "The design of oxidation catalysts that selectively oxidize C-H bonds to C-OH is one of the great challenges in today’s catalytic research. There is a great need for such processes, especially for the preparation of various alcohols and phenols. Inspired by nature, biomimetic catalysts are being developed that can accomplish oxidation in a simple step, by just inserting one O atom in the C-H bond. The oxygen is provided by an active intermediate of the catalyst, where it is bound to a highvalent transition metal ion (TMI: Fe or Cu). Zeolites accomodated with TMIs show promising activity in this respect. A prominent example is Fe-ZSM-5, the subject of active research at the COK (KU Leuven). The active oxoiron species, called alpha-O, is here obtained by reacting the zeolite with N2O, and is showing a remarkably high reactivity in oxidizing both methane and hexane. However, despite active research worldwide, the precise nature of the alpha-O site is presently unknown. By following the catalytic processes with spectroscopic measurements, a number of important probes of alpha-O have been established at the COK. Yet, support from theoretical calculations is essential to provide the link between such probes and the exact nature (nuclearity, oxidation and spin state) of the alpha-O and to explain the origin of its reactivity. This project aims at providing this theoretical underpinning, by means of quantum chemical calculations that combine DFT with multiconfigurational methods." "Identifying the limitations in balance control of elderly using predictive simulations of human posture and gait" "Ilse Jonkers" "Human Movement Biomechanics Research Group" "Falls in the elderly are a major threat not for only their independency but also because the major cost for the healthcare system. Many researchers use experiments in subjects to study balance reactions and how they decline in the elderly. These experiments describe the changes in their reactions, but it is quit hard to know what they are related to as many aspects of the human body change with aging. We propose that by using computer representations of the human body we can better understand what specific aspects impose the largest risks as they prevent elderly to recover balance. To develop these computer representations we will perform experiments that will perturb the posture and gait using an exoskeleton. Using this approach, we will be able to predict the effect of age-related changes, such as muscle weakness, on balance. This will allow us to detect the muscles that are most important to remain stable. This information can then be used in training protocols." "Endometrial cancer diagnosis based on predictive computer models within an International Endometrial Tumors Analysis." "Dirk Timmerman" "Woman and Child" "The project aims to develop models that allow for diagnosis of uterine mucosal cancer using data obtained in a non-invasive manner. Secondly, attempting to develop a screening test that should allow to detect endometrial cancer at an earlier stage in non-symptomatic post-menopausal women."