Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...
The development of an aircraft industrial system is a complex process which faces the challenge of digital discontinuity in multidisciplinary engineering due to various interfaces between different digital tools, leading to extra development time and costs ...
In this contribution, we propose an algorithm for replacing non-linear process simulation integrated in multi-level optimization of an energy system superstructure with surrogate models. With our approach, we demonstrate that surrogate models are a valid t ...
Numerical models that can simulate coupled geometric instabilities in steel beam-columns are required for the seismic assessment of certain steel moment-resisting frames. Reliably simulating coupled instabilities requires that the steel material is precise ...
Removing geometrical details from a complex domain is a classical operation in computer aided design for simulation and manufacturing. This procedure simplifies the meshing process, and it enables faster simulations with less memory requirements. However, ...
This thesis focuses on the signal modelling of Diffusion-Weighted Magnetic Resonance Imaging (DW-MRI) in the brain's white matter (WM). DW-MRI a non-invasive technique with enormous potential for the study of the brain's microstructure by measuring the dif ...
Enhanced sampling techniques have become an essential tool in computational chemistry and physics, where they are applied to sample activated processes that occur on a time scale that is inaccessible to conventional simulations. Despite their popularity, i ...
The interaction between neutral particles and the plasma plays a key role in determining the dynamics of the tokamak boundary that, in turn, significantly impact the overall performance of the device. Leveraging the work in Wersal and Ricci [Nucl. Fusion 5 ...
Nitrogen-containing moieties are widespread in natural waters in dissolved organic nitrogen and micropollu-tants. They are often susceptible to an electrophilic attack of ozone because of the electron-rich nature of the neutral form of nitrogen in organic ...
Combining iron with a tetraamido-macrocyclic ligand (Fe-TAML) as a catalyst and with hydrogen peroxide (H2O2) as the bulk oxidant is a process that has been suggested for the oxidative abatement of micropollutants during water treatment. In this study, the ...
