Exploring the ability of classical reactive molecular dynamics simulations to explain and predict the behavior of hybrid materials

Molecular dynamics simulations based on a reactive force field (ReaxFF) have been carried out to explore structure, dynamics, self-assembling properties and adsorption mode of various molecular species on different types of inorganic substrates, in the gas phase and in solution, in order to disclose the characteristic features which regulate their actions. This classical approach has been supported by and combined with quantum chemistry calculations, which have been used, on the one hand, to define the most appropriate force field parameters to describe the systems and, on the other hand, to simulate spectra (different types of spectroscopies) for the interpretation of the experimental findings. This synergistic combination provides a reliable means to explain and predict the behavior of a wide variety of molecular systems in selected media.