Systematic Optimization of a Force Field for Classical Simulations of TiO₂–Water Interfaces

Abstract

Atomistic force field parameters were developed for the TiO2–water interface by systematic optimization with respect to experimentally determined crystal structures (lattice parameters) and surface thermodynamics (water adsorption enthalpy). Optimized force field parameters were determined for the two cases where TiO2 was modeled with or without covalent bonding. The nonbonded TiO2 model can be used to simulate different TiO2 phases, while the bonded TiO2 model is particularly useful for simulations of nanosized TiO2 and biomatter, including protein–surface and nanoparticle–biomembrane simulations. The procedure is easily generalized to parametrize interactions between other inorganic surfaces and biomolecules.