Atomistic computer simulations are being carried out within the framework of the EC-funded RASMIM project and in collaboration with Dr. Julian Gale and Dr. Kate Wright, from the Department of Chemistry of the University of Curtin (Perth, Western Australia) .
The bulk and surface structure of alunite have been modelled and the effect of solvation (attachment of water molecules) on different types of alunite surfaces have been explored. This has allowed observing and quantifying some of the initial effects that dissolution may have on this mineral, such as surface relaxation and reordering of molecules at the interface solid-solution.
The ongoing work will help understand the results obtained in alunite dissolution experiments, shedding light on the behaviour of this key mineral in mining environments.
Morphology obtained for non solvated (top) and solvated (bottom) alunite crystal by means of atomistic computer simulations (visualization using GDIS). The more preferential development of the (003) surface in the solvated specimen can be clearly observed.
