Creation of models and parametrization of a classical force field for amorphous Al2O3/water interfaces based on Density Functional Theory

We present realistic models of amorphous alumina/water interfaces taking into account the chemical termination with hydroxyl groups and chemisorbed water molecules, as predicted by DFT-based MD simulations. On the basis of these models we parametrize a fixed-charges force field to describe the interactions within alumina and across the alumina/water interface, which can be seamlessly combined with biomolecular force fields via straightforward...