Processes at the mineral-solution interface: insights from numerical simulations

Interactions between minerals and percolating fluids play a prominent role in a wide range of geological and environmental processes, such as rock formation and alteration, precipitation of secondary minerals, CO₂ sequestration, biomineralisation, crystal growth and adsorption of organic molecules and impurities, etc. While numerous spectroscopic and microscopic approaches can be applied to investigate such processes, mineral surface characterisation, isolation of prenucleation intermediaries and understanding of atomic scale mechanisms still remain challenging experimentally. Alternatively, numerical simulations can provide unique and complementary information for cases in which experiments are either difficult to conduct or difficult to interpret. Despite the huge increase in computer resources over the past decades and the rise of GPU technology, compromise is still required between computational cost, system sizes and timescales of processes, with different questionings calling for different levels of theory. In this presentation, we will illustrate the strengths and limitations of using molecular modelling to investigate nucleation and adsorption processes involving carbonate, phosphate and silicate minerals.