Development of reliable classical force fields for simulations in microporous materials

Microporous materials, such as zeolites, receive continuously strong attention from the scientific community, thanks to their widespread application in industrial processes (e.g., heterogeneous catalysis and gas separation, among many others).The aim of this work is to obtain such force field starting from data obtained via DFT computations by means of a technique called force matching which allows the automated search of the best parameters. The force matching procedure allows reproducing high quality results (DFT), by means of less expensive computations (classical MD).