A multi-scale approach to study mineral dissolution and growth

Dissolution and growth of minerals at natural settings are very complex processes due to the structural and chemical heterogeneity of both solid phases and fluids. The understanding and prediction of their long-term behaviour is thus a challenging task. In our study we use Kinetic Monte Carlo method to access the reaction mechanisms at nano-micron scales and estimate macroscopic rates, Grand Canonic Monte Carlo method to understand influence of the ionic strength and pH conditions on the mineral-water interface structure, ab initio Molecular Dynamics to obtain surface reaction rates at the molecular scale. We develop the models in a close connection to the experimental studies of mineral surface structures and reactivity.