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The accurate description of iron oxides/water interfaces requires reliableforce field parameters that can be developed through the comparison withsophisticated quantum mechanical calculations. Here a set of CLASS2 force fieldparameters is optimized to describe the Fe-Owater cross interaction throughcomparison with hybrid density functional theory (HSE06) calculations of thepotential energy function for a single water molecule adsorbed on the Fe3O4(001) surface and with density functional tight binding (DFTB+U) moleculardynamics simulations for a water tri-layer on the same surface. The performanceof the new parameters is assessed through the analysis of the number densityprofile of a water bulk (12 nm) sandwiched between two magnetite slabs of largesurface area. Their transferability is tested for the water adsorption on thecurved surface of a spherical Fe3O4 nanoparticle of realistic size (2.5 nm).

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Parametrization of the Fe-Owater cross-interaction for a more accurate  Fe3O4/water interface model and its application to a spherical Fe3O4  nanoparticle of realistic size