Perspective on the solid/water interface

Together with Carine Michel we have published our Viewpoint in ACS Catalysis on how to gain atomistic insights into the solid/water interfaces, going from implicit solvent models to fully explicit interfacial simulations, passing by hybrid microsolvation approaches.

This comes just a couple of months after we finally published our extensive work on adsorption of ethanol at the alumina/water interface. Identifying the most stable adsorption mode has been much more challenging than we expected. Nevertheless, combining QM/MM, ab initio MD-based thermodynamic integration and meta dynamic simulations allowed us to identify the dissociated form as the most stable one.