Energy-Conservative Data-Driven Modelling for the two-scale Navier-Stokes Equations

This thesis presents an energy-conservative data-driven approach in modelling the closure terms of the Navier-Stokes equations casted through the Variational Multiscale (VMS) framework. For context, the VMS framework is applied in designing stabilised finite element methods for multiscale phenomena in which stability is not guaranteed. Under...

Efficiently coupling QM and MD for the study of electrode-electrolyte interfaces

In this thesis, a proof of concept was established for the use of a novel coupled QM-MD approach to modelling metallic (copper) electrode-electrolyte interfaces. SCC-DFTB calculations of the instantaneous electronic structure of a copper electrode were coupled to a classical MD simulation of an electrode-electrolyte interface. The applied QM-MD...