Jan Dreschmann
Doctoral candidate
Research interests
My main research interest lies in molecular simulations of geological melts, fluids and glasses. In particular, I am interested in their structural parameters and thermodynamic properties.
Speciation in carbonatitic brine-melts and fluids from molecular simulations
My research investigates the speciation of rare earth elements (REE) and Carbon in carbonatitic brine-melts and fluids. I use ab initio molecular dynamics simulations to study a representative late-stage carbonatite model system containing H2O-CO2-Na2CO3-NaCl + REE, with a density of around 1.8 g/cm3 and temperatures between 700 and 1000 K. The goal is to determine thermodynamic properties, in particular the stability of REE complexes formed by the cations La and Y with ligands such as Cl- and CO32. To achieve this, I employ advanced sampling techniques like metadynamics and thermodynamic integration. The findings will help to address existing gaps in current thermodynamic databases. In addition to these bulk simulations, I also investigate an interface between the same melt model system (without REE) and a vapor phase composed of H2O-CO2-NaCl with a density of 0.25 g/cm3, focusing on the distribution of oxidized carbon species across the melt-vapor boundary.
My project is part of the SPP 2238 - Dynamics of Ore Metals Enrichment (DOME) funded by the DFG.