Publicaties
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Improper Hydrogen Bonded Cyclohexane C-H-ax center dot center dot center dot Y-ax Contacts: Theoretical Predictions and Experimental Evidence from H-1 NMR Spectroscopy of Suitable Axial Cyclohexane Models Vrije Universiteit Brussel
C-H-ax center dot center dot center dot Y-ax are a textbook prototype of steric hindrance in organic chemistry. The nature of these contacts is investigated in this work. MP2/6-31+G(d,p) calculations predicted the presence of improper hydrogen bonded C-H-ax center dot center dot center dot Y-ax of different strength in substituted cyclohexane rings. To support the theoretical predictions with experimental evidence, several synthetic ...
A Comparison of the Theoretical Models of Nonsuicidal Self-Injury Vrije Universiteit Brussel
This chapter examines the leading models of non-suicidal self-injury (NSSI) and synthesizes what is known from relevant research. These include the four-function model, the experiential avoidance model, the emotional cascade model, the integrated model, the cognitive-emotional model, and the barriers and benefits model. While each model differs in the suggested processes by which the behavior is developed and maintained, there are commonalities ...
Study of strength durability models for grc: theoretical overview Vrije Universiteit Brussel
Durability of glass fibre reinforced concrete (GRC) remains a widely studied topic, despite significant material optimization over recent decades. Evaluation of strength durability normally employs accelerated ageing tests involving immersion of specimens in water at a range of temperatures for various durations. These results are then used to calibrate a number of strength durability models available in the literature. Here we present an ...
Ion Transport Models for Electroanalytical Simulation. 1. Theoretical Comparison Vrije Universiteit Brussel
Ion transport models are compared by computing the limiting current density of an electrodeposition on a rotating disk electrode for various hypothetical electrolytes. The first ion transport model is the pseudoideal solution model, on which many commercial electroanalytical simulation tools are built. The second, more rigorous model consists of the linear phenomenological equations for which the activity coefficients and Onsager coefficients ...
Linking hyperelastic theoretical models and experimental data of vaginal tissue through histological data KU Leuven
Mechanical characterization of living tissues and computer-based simulations related to medical issues, has become increasingly important to improve diagnostic processes and treatments evaluation. This work proposes a link between the mechanical testing and the material model predictions through histological data of vaginal tissue. Histological data was used to link tensile testing experiments with material-dependent parameters; the approach was ...
Theoretical models of hydrogen-induced defects in amorphous silicon dioxide KU Leuven
We used density functional theory (DFT) calculations to model the interaction of hydrogen atoms and molecules with strained bonds and neutral oxygen vacancies in amorphous silica (a-SiO2). The results demonstrate that the interaction of atomic hydrogen with strained Si–O bonds in defect-free a-SiO2 networks results in the formation of two distinct defect structures, which are referred to as the [SiO4/H]0 and the hydroxyl E center. To study the ...
Dynamic wetting of various liquids: Theoretical models, experiments, simulations and applications KU Leuven
Dynamic wetting is a ubiquitous phenomenon and frequently observed in our daily life, as exemplified by the famous lotus effect. It is also an interfacial process of upmost importance involving many cutting-edge applications and has hence received significantly increasing academic and industrial attention for several decades. However, we are still far away to completely understand and predict wetting dynamics for a given system due to the ...