[Working title] Carbon speciation and mobility in extreme environments

For my doctoral project, I am currently working on the speciation and mobility of inorganic and organic carbon in pressure-temperature regimes corresponding to subduction zones and upper mantle. Using hydrothermal diamond-anvil cells (DACs), I experimentally study the dissolution of crystalline and amorphous carbon in fluids in presence of quartz and various oxygen fugacity buffers (RRO/HM), coupled to Raman spectroscopy. In addition, I am performing extensive quantum mechanical and ab initio molecular dynamics (AIMD) simulations utilizing the University's PALMA II supercomputing clusters, in order to quantitatively study the dynamics and speciation of the systems I study in the lab, and to aid in intepreting Raman/vibrational spectra. My further plan is to expand the experimental investigations to prominent organic forms of carbon (e.g. acetate, formate, hydrocarbons) as well as develop novel computational methods by incorporating machine learning and semiempirical QM/MM approaches for quantitatively accurate yet computationally inexpensive simulations of condensed matter in geological and planetary settings.