Models for CO2 carbonation in various environments and in the presence of H2O and H2S

The ReaxFF approach will be used to develop a theoretical understanding of the molecular mechanisms for CO2 fixation in sub-surface formations. This will require the parameterization of ReaxFF force fields for the given environments, relying on DFT reference data, as well as the extension of ReaxFF to sufficiently long time scales to be experimentally relevant.