Studium dynamických procesů v porézních nanomateriálech: adsorpce a difuze

Trachta, Michal

Dynamical processes in porous nanomaterials (adsorption, diffusion, separation) play a significant role in many industrial applications. Modeling of these applications theoretically provides atomistic details of adsorption and diffusion phenomena - information that is often difficult to obtain using contemporary experimental methods. Theory may thus provide a deeper insight into these processes, e.g., explaining the mechanisms and assisting in the search for new materials suited for a specific application through material screening. In this work, the dynamical processes in porous materials were investigated by means of force field and ab initio modeling. On a set of relevant simulation data, two particular problems related to the modeling of such processes are thoroughly addressed: (i) the sensitivity of the results to material geometry, and (ii) the accuracy of the potential energy surface description. Regarding the structure description, the reliability of theoretically-predicted structures is still limited, despite the significant increase in computational power and algorithm development. The drawbacks of individual methods are identified; even state-of-the-art density functional theory approaches suffer from inaccuracies, e.g., due to an imbalance between the semi-local (GGA) functional and...

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