Reactive transport modelling to investigate multi-scale waste rock weathering processes

Data-driven modelling of biological multi-scale processes

Biological processes involve a variety of spatial and temporal scales. A holistic understanding of many biological processes therefore requires multi-scale models which capture the relevant properties on all these scales. In this manuscript we review mathematical modelling approaches used to describe the individual spatial scales and how they are integrated into holistic models. We discuss the ...

Multi-Scale Modelling of Electron Transport in Molecular Devices

The main task of this thesis is to develop multi-scale approaches to model electron transport in molecular device. At the single molecular level, both elastic and inelastic electron-tunneling processes have been treated simultaneously using first principles methods. By comparing with experiments, the mechanism for conductance switching observed in Pd-dithiolated oligoaniline-Pd molecular juncti...

Transport Processes in Reacting Hydrothermal Flames with Applications to Military Waste Destruction in Supercritical Water and Geotechnical Rock Excavation

Weathering of waste rock in different climatic conditions – a kinetic freeze/thaw and humidity cell experiment

Ferrous and ferric sulphates and (oxy)hydroxides can grow on pyrite surfaces and slow oxidation rates. However, in northern climates, repeated freeze/thaw cycles can cause cracks, channeling and exposure of new surfaces. In the present study, weathering in a repeated freeze/thaw experiment was compared to a regular humidity cell experiment. Introductory results (after 17 weeks) show very small ...

Measurement and modelling of reactive transport in geological barriers for nuclear waste containment.

Compacted clays are considered as excellent candidates for barriers to radionuclide transport in future repositories for nuclear waste due to their very low hydraulic permeability. Diffusion is the dominant transport mechanism, controlled by a nano-scale pore system. Assessment of the clays' long-term containment function requires adequate modelling of such pore systems and their evolution. Exi...